SimRNA (c) 2009-2024 Genesilico, ver. 3.33
Replica Exchange Monte Carlo Method is SWITCHED ON
8 replicas were ordered
.reading parameteres
setting random seed = 1
initiating replica nr: 1
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-85078a1b/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-85078a1b/inputs/seq.fa: 1
curr_seq: _GGCGCGGCACCGUCCGCGGAACAAACGG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGCGCGGCACCGUCCGCGGAACAAACGG
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 28 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: 145
n_atoms_counter: 145
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _..(((((......))))).........._
chain: 1: _.........(((.............)))_
nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13
nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14
nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15
nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16
nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25
nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 28.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 0.900
successfully initiated
initiating replica nr: 2
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-85078a1b/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-85078a1b/inputs/seq.fa: 1
curr_seq: _GGCGCGGCACCGUCCGCGGAACAAACGG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGCGCGGCACCGUCCGCGGAACAAACGG
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 28 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: 145
n_atoms_counter: 145
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _..(((((......))))).........._
chain: 1: _.........(((.............)))_
nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13
nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14
nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15
nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16
nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25
nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 28.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 0.964
successfully initiated
initiating replica nr: 3
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-85078a1b/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-85078a1b/inputs/seq.fa: 1
curr_seq: _GGCGCGGCACCGUCCGCGGAACAAACGG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGCGCGGCACCGUCCGCGGAACAAACGG
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 28 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: 145
n_atoms_counter: 145
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _..(((((......))))).........._
chain: 1: _.........(((.............)))_
nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13
nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14
nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15
nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16
nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25
nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 28.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.029
successfully initiated
initiating replica nr: 4
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-85078a1b/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-85078a1b/inputs/seq.fa: 1
curr_seq: _GGCGCGGCACCGUCCGCGGAACAAACGG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGCGCGGCACCGUCCGCGGAACAAACGG
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 28 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: 145
n_atoms_counter: 145
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _..(((((......))))).........._
chain: 1: _.........(((.............)))_
nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13
nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14
nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15
nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16
nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25
nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 28.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.093
successfully initiated
initiating replica nr: 5
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-85078a1b/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-85078a1b/inputs/seq.fa: 1
curr_seq: _GGCGCGGCACCGUCCGCGGAACAAACGG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGCGCGGCACCGUCCGCGGAACAAACGG
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 28 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: 145
n_atoms_counter: 145
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _..(((((......))))).........._
chain: 1: _.........(((.............)))_
nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13
nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14
nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15
nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16
nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25
nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 28.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.157
successfully initiated
initiating replica nr: 6
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-85078a1b/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-85078a1b/inputs/seq.fa: 1
curr_seq: _GGCGCGGCACCGUCCGCGGAACAAACGG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGCGCGGCACCGUCCGCGGAACAAACGG
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 28 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: 145
n_atoms_counter: 145
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _..(((((......))))).........._
chain: 1: _.........(((.............)))_
nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13
nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14
nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15
nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16
nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25
nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 28.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.221
successfully initiated
initiating replica nr: 7
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-85078a1b/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-85078a1b/inputs/seq.fa: 1
curr_seq: _GGCGCGGCACCGUCCGCGGAACAAACGG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGCGCGGCACCGUCCGCGGAACAAACGG
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 28 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: 145
n_atoms_counter: 145
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _..(((((......))))).........._
chain: 1: _.........(((.............)))_
nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13
nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14
nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15
nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16
nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25
nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 28.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.286
successfully initiated
initiating replica nr: 8
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-85078a1b/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-85078a1b/inputs/seq.fa: 1
curr_seq: _GGCGCGGCACCGUCCGCGGAACAAACGG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGCGCGGCACCGUCCGCGGAACAAACGG
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 28 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: 145
n_atoms_counter: 145
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _..(((((......))))).........._
chain: 1: _.........(((.............)))_
nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13
nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14
nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15
nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16
nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25
nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 28.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.350
successfully initiated
.calculating
program compiled for parallel execution of replicas in Replica Exchange MC method
program can utilize maximum as many CPU cores as replicas, in this case: 8
==================================
temp. level: 1, replica: 1
=====================================
Write number: 1
Temperature: 0.900000
Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.426613 (E_RNA)
where:
Base-Base interactions energy: -1.398
where: short stacking energy: -1.398
Base-Backbone interact. energy: -0.000
local terms energy: -104.029047
where:
bonds (distance) C4'-P energy: -27.204
bonds (distance) P-C4' energy: -25.945
flat angles C4'-P-C4' energy: -20.558
flat angles P-C4'-P energy: -23.516
tors. eta vs tors. theta energy: -6.805
Dist. restrs. and SS energy: 269.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 1
Temperature: 0.964286
Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.426613 (E_RNA)
where:
Base-Base interactions energy: -1.398
where: short stacking energy: -1.398
Base-Backbone interact. energy: -0.000
local terms energy: -104.029047
where:
bonds (distance) C4'-P energy: -27.204
bonds (distance) P-C4' energy: -25.945
flat angles C4'-P-C4' energy: -20.558
flat angles P-C4'-P energy: -23.516
tors. eta vs tors. theta energy: -6.805
Dist. restrs. and SS energy: 269.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 1
Temperature: 1.028571
Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.426613 (E_RNA)
where:
Base-Base interactions energy: -1.398
where: short stacking energy: -1.398
Base-Backbone interact. energy: -0.000
local terms energy: -104.029047
where:
bonds (distance) C4'-P energy: -27.204
bonds (distance) P-C4' energy: -25.945
flat angles C4'-P-C4' energy: -20.558
flat angles P-C4'-P energy: -23.516
tors. eta vs tors. theta energy: -6.805
Dist. restrs. and SS energy: 269.776 (S_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: 1
Temperature: 1.092857
Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.426613 (E_RNA)
where:
Base-Base interactions energy: -1.398
where: short stacking energy: -1.398
Base-Backbone interact. energy: -0.000
local terms energy: -104.029047
where:
bonds (distance) C4'-P energy: -27.204
bonds (distance) P-C4' energy: -25.945
flat angles C4'-P-C4' energy: -20.558
flat angles P-C4'-P energy: -23.516
tors. eta vs tors. theta energy: -6.805
Dist. restrs. and SS energy: 269.776 (S_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: 1
Temperature: 1.157143
Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.426613 (E_RNA)
where:
Base-Base interactions energy: -1.398
where: short stacking energy: -1.398
Base-Backbone interact. energy: -0.000
local terms energy: -104.029047
where:
bonds (distance) C4'-P energy: -27.204
bonds (distance) P-C4' energy: -25.945
flat angles C4'-P-C4' energy: -20.558
flat angles P-C4'-P energy: -23.516
tors. eta vs tors. theta energy: -6.805
Dist. restrs. and SS energy: 269.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 1
Temperature: 1.221429
Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.426613 (E_RNA)
where:
Base-Base interactions energy: -1.398
where: short stacking energy: -1.398
Base-Backbone interact. energy: -0.000
local terms energy: -104.029047
where:
bonds (distance) C4'-P energy: -27.204
bonds (distance) P-C4' energy: -25.945
flat angles C4'-P-C4' energy: -20.558
flat angles P-C4'-P energy: -23.516
tors. eta vs tors. theta energy: -6.805
Dist. restrs. and SS energy: 269.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 1
Temperature: 1.285714
Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.426613 (E_RNA)
where:
Base-Base interactions energy: -1.398
where: short stacking energy: -1.398
Base-Backbone interact. energy: -0.000
local terms energy: -104.029047
where:
bonds (distance) C4'-P energy: -27.204
bonds (distance) P-C4' energy: -25.945
flat angles C4'-P-C4' energy: -20.558
flat angles P-C4'-P energy: -23.516
tors. eta vs tors. theta energy: -6.805
Dist. restrs. and SS energy: 269.776 (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: 1
Temperature: 1.350000
Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.426613 (E_RNA)
where:
Base-Base interactions energy: -1.398
where: short stacking energy: -1.398
Base-Backbone interact. energy: -0.000
local terms energy: -104.029047
where:
bonds (distance) C4'-P energy: -27.204
bonds (distance) P-C4' energy: -25.945
flat angles C4'-P-C4' energy: -20.558
flat angles P-C4'-P energy: -23.516
tors. eta vs tors. theta energy: -6.805
Dist. restrs. and SS energy: 269.776 (S_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: 2
Temperature: 0.900000
Total energy: -50.071826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -50.071826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.497626 (E_RNA)
where:
Base-Base interactions energy: -72.108
where: short stacking energy: -64.439
Base-Backbone interact. energy: -0.827
local terms energy: -69.562716
where:
bonds (distance) C4'-P energy: -17.493
bonds (distance) P-C4' energy: -20.393
flat angles C4'-P-C4' energy: -16.017
flat angles P-C4'-P energy: -4.882
tors. eta vs tors. theta energy: -10.778
Dist. restrs. and SS energy: 92.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 2
Temperature: 0.964286
Total energy: -85.345659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.345659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.249406 (E_RNA)
where:
Base-Base interactions energy: -65.106
where: short stacking energy: -42.366
Base-Backbone interact. energy: -0.314
local terms energy: -78.829207
where:
bonds (distance) C4'-P energy: -22.052
bonds (distance) P-C4' energy: -21.538
flat angles C4'-P-C4' energy: -11.696
flat angles P-C4'-P energy: -12.103
tors. eta vs tors. theta energy: -11.440
Dist. restrs. and SS energy: 58.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 2
Temperature: 1.028571
Total energy: -112.676502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.676502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.924737 (E_RNA)
where:
Base-Base interactions energy: -76.029
where: short stacking energy: -40.248
Base-Backbone interact. energy: 0.169
local terms energy: -67.064538
where:
bonds (distance) C4'-P energy: -20.324
bonds (distance) P-C4' energy: -19.121
flat angles C4'-P-C4' energy: -14.820
flat angles P-C4'-P energy: -12.731
tors. eta vs tors. theta energy: -0.068
Dist. restrs. and SS energy: 30.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 2
Temperature: 1.092857
Total energy: -41.572273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -41.572273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.311399 (E_RNA)
where:
Base-Base interactions energy: -54.396
where: short stacking energy: -47.042
Base-Backbone interact. energy: -0.226
local terms energy: -71.690311
where:
bonds (distance) C4'-P energy: -15.179
bonds (distance) P-C4' energy: -19.369
flat angles C4'-P-C4' energy: -19.337
flat angles P-C4'-P energy: -10.613
tors. eta vs tors. theta energy: -7.193
Dist. restrs. and SS energy: 84.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 2
Temperature: 1.157143
Total energy: -36.194575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -36.194575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.969168 (E_RNA)
where:
Base-Base interactions energy: -42.272
where: short stacking energy: -28.839
Base-Backbone interact. energy: 0.663
local terms energy: -66.359634
where:
bonds (distance) C4'-P energy: -15.907
bonds (distance) P-C4' energy: -14.215
flat angles C4'-P-C4' energy: -15.784
flat angles P-C4'-P energy: -13.603
tors. eta vs tors. theta energy: -6.852
Dist. restrs. and SS energy: 71.775 (S_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: 1.221429
Total energy: -36.914075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -36.914075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.690990 (E_RNA)
where:
Base-Base interactions energy: -26.167
where: short stacking energy: -25.559
Base-Backbone interact. energy: -0.104
local terms energy: -71.419455
where:
bonds (distance) C4'-P energy: -14.454
bonds (distance) P-C4' energy: -19.435
flat angles C4'-P-C4' energy: -19.853
flat angles P-C4'-P energy: -12.297
tors. eta vs tors. theta energy: -5.381
Dist. restrs. and SS energy: 60.777 (S_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: 1.285714
Total energy: -21.544610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -21.544610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -79.190801 (E_RNA)
where:
Base-Base interactions energy: -19.734
where: short stacking energy: -18.909
Base-Backbone interact. energy: -0.344
local terms energy: -59.112841
where:
bonds (distance) C4'-P energy: -16.375
bonds (distance) P-C4' energy: -18.098
flat angles C4'-P-C4' energy: -17.637
flat angles P-C4'-P energy: -13.200
tors. eta vs tors. theta energy: 6.197
Dist. restrs. and SS energy: 57.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 2
Temperature: 1.350000
Total energy: -64.985590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -64.985590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.352094 (E_RNA)
where:
Base-Base interactions energy: -42.496
where: short stacking energy: -20.432
Base-Backbone interact. energy: -1.343
local terms energy: -42.512972
where:
bonds (distance) C4'-P energy: -9.631
bonds (distance) P-C4' energy: -8.699
flat angles C4'-P-C4' energy: -12.547
flat angles P-C4'-P energy: -13.374
tors. eta vs tors. theta energy: 1.738
Dist. restrs. and SS energy: 21.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 3
Temperature: 0.900000
Total energy: -136.216920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.216920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.478901 (E_RNA)
where:
Base-Base interactions energy: -94.805
where: short stacking energy: -44.344
Base-Backbone interact. energy: -0.600
local terms energy: -59.073859
where:
bonds (distance) C4'-P energy: -17.468
bonds (distance) P-C4' energy: -17.227
flat angles C4'-P-C4' energy: -14.683
flat angles P-C4'-P energy: -5.579
tors. eta vs tors. theta energy: -4.118
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: 2, replica: 3
=====================================
Write number: 3
Temperature: 0.964286
Total energy: -200.834359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.834359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.468951 (E_RNA)
where:
Base-Base interactions energy: -134.324
where: short stacking energy: -48.206
Base-Backbone interact. energy: -0.709
local terms energy: -75.435384
where:
bonds (distance) C4'-P energy: -20.048
bonds (distance) P-C4' energy: -21.520
flat angles C4'-P-C4' energy: -19.779
flat angles P-C4'-P energy: -8.874
tors. eta vs tors. theta energy: -5.215
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: 3, replica: 2
=====================================
Write number: 3
Temperature: 1.028571
Total energy: -141.542446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.542446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.567434 (E_RNA)
where:
Base-Base interactions energy: -93.048
where: short stacking energy: -36.929
Base-Backbone interact. energy: 0.815
local terms energy: -73.334207
where:
bonds (distance) C4'-P energy: -17.944
bonds (distance) P-C4' energy: -20.677
flat angles C4'-P-C4' energy: -18.284
flat angles P-C4'-P energy: -10.878
tors. eta vs tors. theta energy: -5.552
Dist. restrs. and SS energy: 24.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 3
Temperature: 1.092857
Total energy: -94.714070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.714070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.099069 (E_RNA)
where:
Base-Base interactions energy: -73.255
where: short stacking energy: -40.666
Base-Backbone interact. energy: 0.934
local terms energy: -63.777793
where:
bonds (distance) C4'-P energy: -19.993
bonds (distance) P-C4' energy: -14.505
flat angles C4'-P-C4' energy: -15.647
flat angles P-C4'-P energy: -11.086
tors. eta vs tors. theta energy: -2.547
Dist. restrs. and SS energy: 41.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 3
Temperature: 1.157143
Total energy: -115.967284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.967284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.065240 (E_RNA)
where:
Base-Base interactions energy: -88.127
where: short stacking energy: -38.696
Base-Backbone interact. energy: 0.316
local terms energy: -62.254841
where:
bonds (distance) C4'-P energy: -18.876
bonds (distance) P-C4' energy: -20.318
flat angles C4'-P-C4' energy: -16.316
flat angles P-C4'-P energy: 1.289
tors. eta vs tors. theta energy: -8.035
Dist. restrs. and SS energy: 34.098 (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: 7
=====================================
Write number: 3
Temperature: 1.221429
Total energy: -133.741823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.741823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.090891 (E_RNA)
where:
Base-Base interactions energy: -79.550
where: short stacking energy: -27.144
Base-Backbone interact. energy: -1.324
local terms energy: -65.216158
where:
bonds (distance) C4'-P energy: -14.769
bonds (distance) P-C4' energy: -16.560
flat angles C4'-P-C4' energy: -16.967
flat angles P-C4'-P energy: -10.637
tors. eta vs tors. theta energy: -6.283
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: 6
=====================================
Write number: 3
Temperature: 1.285714
Total energy: -84.329329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -84.329329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.444703 (E_RNA)
where:
Base-Base interactions energy: -51.559
where: short stacking energy: -37.156
Base-Backbone interact. energy: -0.239
local terms energy: -59.646251
where:
bonds (distance) C4'-P energy: -17.518
bonds (distance) P-C4' energy: -14.684
flat angles C4'-P-C4' energy: -14.616
flat angles P-C4'-P energy: -9.638
tors. eta vs tors. theta energy: -3.190
Dist. restrs. and SS energy: 27.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 3
Temperature: 1.350000
Total energy: -114.011447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.011447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.386860 (E_RNA)
where:
Base-Base interactions energy: -62.356
where: short stacking energy: -26.639
Base-Backbone interact. energy: -0.227
local terms energy: -68.803445
where:
bonds (distance) C4'-P energy: -19.584
bonds (distance) P-C4' energy: -21.221
flat angles C4'-P-C4' energy: -18.704
flat angles P-C4'-P energy: -6.933
tors. eta vs tors. theta energy: -2.362
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: 1, replica: 3
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -241.712738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.712738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.167338 (E_RNA)
where:
Base-Base interactions energy: -162.059
where: short stacking energy: -53.695
Base-Backbone interact. energy: -0.909
local terms energy: -82.199438
where:
bonds (distance) C4'-P energy: -19.521
bonds (distance) P-C4' energy: -23.253
flat angles C4'-P-C4' energy: -19.641
flat angles P-C4'-P energy: -14.712
tors. eta vs tors. theta energy: -5.071
Dist. restrs. and SS energy: 3.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 4
Temperature: 0.964286
Total energy: -176.949885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.949885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.379256 (E_RNA)
where:
Base-Base interactions energy: -120.356
where: short stacking energy: -55.026
Base-Backbone interact. energy: 0.563
local terms energy: -63.586114
where:
bonds (distance) C4'-P energy: -17.943
bonds (distance) P-C4' energy: -16.697
flat angles C4'-P-C4' energy: -11.438
flat angles P-C4'-P energy: -11.562
tors. eta vs tors. theta energy: -5.945
Dist. restrs. and SS energy: 6.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 4
Temperature: 1.028571
Total energy: -217.054453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.054453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.927086 (E_RNA)
where:
Base-Base interactions energy: -150.708
where: short stacking energy: -67.115
Base-Backbone interact. energy: -0.501
local terms energy: -73.718683
where:
bonds (distance) C4'-P energy: -15.327
bonds (distance) P-C4' energy: -19.651
flat angles C4'-P-C4' energy: -21.488
flat angles P-C4'-P energy: -2.248
tors. eta vs tors. theta energy: -15.006
Dist. restrs. and SS energy: 7.873 (S_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: 4
Temperature: 1.092857
Total energy: -108.341510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.341510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.863200 (E_RNA)
where:
Base-Base interactions energy: -92.624
where: short stacking energy: -23.482
Base-Backbone interact. energy: -1.380
local terms energy: -46.859331
where:
bonds (distance) C4'-P energy: -18.138
bonds (distance) P-C4' energy: -12.056
flat angles C4'-P-C4' energy: -6.488
flat angles P-C4'-P energy: -12.987
tors. eta vs tors. theta energy: 2.811
Dist. restrs. and SS energy: 32.522 (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: 4
Temperature: 1.157143
Total energy: -163.345416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.345416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.627195 (E_RNA)
where:
Base-Base interactions energy: -96.804
where: short stacking energy: -43.901
Base-Backbone interact. energy: -0.273
local terms energy: -71.550314
where:
bonds (distance) C4'-P energy: -16.115
bonds (distance) P-C4' energy: -18.912
flat angles C4'-P-C4' energy: -15.759
flat angles P-C4'-P energy: -8.492
tors. eta vs tors. theta energy: -12.272
Dist. restrs. and SS energy: 5.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 4
Temperature: 1.221429
Total energy: -165.587249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.587249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.974441 (E_RNA)
where:
Base-Base interactions energy: -120.337
where: short stacking energy: -41.349
Base-Backbone interact. energy: -1.524
local terms energy: -58.112838
where:
bonds (distance) C4'-P energy: -17.360
bonds (distance) P-C4' energy: -17.694
flat angles C4'-P-C4' energy: -14.447
flat angles P-C4'-P energy: -7.356
tors. eta vs tors. theta energy: -1.256
Dist. restrs. and SS energy: 14.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 4
Temperature: 1.285714
Total energy: -103.238784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.238784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.397194 (E_RNA)
where:
Base-Base interactions energy: -63.121
where: short stacking energy: -17.482
Base-Backbone interact. energy: -0.270
local terms energy: -53.005761
where:
bonds (distance) C4'-P energy: -17.245
bonds (distance) P-C4' energy: -17.004
flat angles C4'-P-C4' energy: -14.842
flat angles P-C4'-P energy: -7.863
tors. eta vs tors. theta energy: 3.949
Dist. restrs. and SS energy: 13.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -93.107134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.107134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.626881 (E_RNA)
where:
Base-Base interactions energy: -65.655
where: short stacking energy: -29.969
Base-Backbone interact. energy: 0.053
local terms energy: -52.024671
where:
bonds (distance) C4'-P energy: -12.164
bonds (distance) P-C4' energy: -13.562
flat angles C4'-P-C4' energy: -16.112
flat angles P-C4'-P energy: -11.978
tors. eta vs tors. theta energy: 1.792
Dist. restrs. and SS energy: 24.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -242.576636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.576636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.591657 (E_RNA)
where:
Base-Base interactions energy: -167.706
where: short stacking energy: -55.905
Base-Backbone interact. energy: -0.176
local terms energy: -75.708994
where:
bonds (distance) C4'-P energy: -18.267
bonds (distance) P-C4' energy: -12.679
flat angles C4'-P-C4' energy: -20.908
flat angles P-C4'-P energy: -15.242
tors. eta vs tors. theta energy: -8.613
Dist. restrs. and SS energy: 1.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 5
Temperature: 0.964286
Total energy: -216.275354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.275354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.863015 (E_RNA)
where:
Base-Base interactions energy: -155.955
where: short stacking energy: -67.688
Base-Backbone interact. energy: -0.506
local terms energy: -68.401802
where:
bonds (distance) C4'-P energy: -17.915
bonds (distance) P-C4' energy: -19.532
flat angles C4'-P-C4' energy: -11.084
flat angles P-C4'-P energy: -5.696
tors. eta vs tors. theta energy: -14.176
Dist. restrs. and SS energy: 8.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 5
Temperature: 1.028571
Total energy: -173.797507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.797507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.030435 (E_RNA)
where:
Base-Base interactions energy: -111.387
where: short stacking energy: -47.844
Base-Backbone interact. energy: 0.036
local terms energy: -68.678635
where:
bonds (distance) C4'-P energy: -17.572
bonds (distance) P-C4' energy: -20.470
flat angles C4'-P-C4' energy: -13.874
flat angles P-C4'-P energy: -8.385
tors. eta vs tors. theta energy: -8.378
Dist. restrs. and SS energy: 6.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 5
Temperature: 1.092857
Total energy: -172.016177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.016177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.072983 (E_RNA)
where:
Base-Base interactions energy: -108.565
where: short stacking energy: -38.494
Base-Backbone interact. energy: -0.607
local terms energy: -71.901328
where:
bonds (distance) C4'-P energy: -18.335
bonds (distance) P-C4' energy: -17.582
flat angles C4'-P-C4' energy: -16.005
flat angles P-C4'-P energy: -16.961
tors. eta vs tors. theta energy: -3.018
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: 5, replica: 5
=====================================
Write number: 5
Temperature: 1.157143
Total energy: -108.705972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.705972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.591556 (E_RNA)
where:
Base-Base interactions energy: -81.010
where: short stacking energy: -40.242
Base-Backbone interact. energy: -0.536
local terms energy: -58.045765
where:
bonds (distance) C4'-P energy: -15.940
bonds (distance) P-C4' energy: -14.849
flat angles C4'-P-C4' energy: -10.886
flat angles P-C4'-P energy: -15.196
tors. eta vs tors. theta energy: -1.174
Dist. restrs. and SS energy: 30.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 5
Temperature: 1.221429
Total energy: -184.222295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.222295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.994048 (E_RNA)
where:
Base-Base interactions energy: -123.795
where: short stacking energy: -41.071
Base-Backbone interact. energy: 0.030
local terms energy: -69.228789
where:
bonds (distance) C4'-P energy: -17.890
bonds (distance) P-C4' energy: -15.809
flat angles C4'-P-C4' energy: -19.611
flat angles P-C4'-P energy: -10.436
tors. eta vs tors. theta energy: -5.483
Dist. restrs. and SS energy: 8.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 5
Temperature: 1.285714
Total energy: -93.331682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.331682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.077120 (E_RNA)
where:
Base-Base interactions energy: -57.060
where: short stacking energy: -34.643
Base-Backbone interact. energy: -0.144
local terms energy: -52.873526
where:
bonds (distance) C4'-P energy: -16.694
bonds (distance) P-C4' energy: -14.061
flat angles C4'-P-C4' energy: -12.577
flat angles P-C4'-P energy: -4.963
tors. eta vs tors. theta energy: -4.579
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: 8, replica: 6
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -86.251370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.251370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.606507 (E_RNA)
where:
Base-Base interactions energy: -59.028
where: short stacking energy: -40.183
Base-Backbone interact. energy: -0.295
local terms energy: -54.283157
where:
bonds (distance) C4'-P energy: -11.597
bonds (distance) P-C4' energy: -16.995
flat angles C4'-P-C4' energy: -19.155
flat angles P-C4'-P energy: -4.637
tors. eta vs tors. theta energy: -1.899
Dist. restrs. and SS energy: 27.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -240.329475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.329475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.869599 (E_RNA)
where:
Base-Base interactions energy: -157.157
where: short stacking energy: -75.398
Base-Backbone interact. energy: -1.309
local terms energy: -88.403811
where:
bonds (distance) C4'-P energy: -20.238
bonds (distance) P-C4' energy: -18.293
flat angles C4'-P-C4' energy: -18.834
flat angles P-C4'-P energy: -15.689
tors. eta vs tors. theta energy: -15.350
Dist. restrs. and SS energy: 6.540 (S_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: 0.964286
Total energy: -244.154831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.154831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.732311 (E_RNA)
where:
Base-Base interactions energy: -170.616
where: short stacking energy: -53.708
Base-Backbone interact. energy: -0.022
local terms energy: -74.094037
where:
bonds (distance) C4'-P energy: -19.881
bonds (distance) P-C4' energy: -16.046
flat angles C4'-P-C4' energy: -18.599
flat angles P-C4'-P energy: -13.840
tors. eta vs tors. theta energy: -5.729
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 6
Temperature: 1.028571
Total energy: -199.358018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.358018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.856436 (E_RNA)
where:
Base-Base interactions energy: -143.413
where: short stacking energy: -49.043
Base-Backbone interact. energy: -1.231
local terms energy: -61.212602
where:
bonds (distance) C4'-P energy: -16.731
bonds (distance) P-C4' energy: -14.950
flat angles C4'-P-C4' energy: -9.937
flat angles P-C4'-P energy: -16.815
tors. eta vs tors. theta energy: -2.780
Dist. restrs. and SS energy: 6.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 6
Temperature: 1.092857
Total energy: -166.337004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.337004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.578962 (E_RNA)
where:
Base-Base interactions energy: -116.312
where: short stacking energy: -44.200
Base-Backbone interact. energy: -1.057
local terms energy: -60.210012
where:
bonds (distance) C4'-P energy: -18.431
bonds (distance) P-C4' energy: -17.766
flat angles C4'-P-C4' energy: -15.721
flat angles P-C4'-P energy: -3.229
tors. eta vs tors. theta energy: -5.063
Dist. restrs. and SS energy: 11.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 6
Temperature: 1.157143
Total energy: -187.005861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.005861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.219100 (E_RNA)
where:
Base-Base interactions energy: -131.742
where: short stacking energy: -54.354
Base-Backbone interact. energy: -0.166
local terms energy: -64.310792
where:
bonds (distance) C4'-P energy: -18.370
bonds (distance) P-C4' energy: -16.123
flat angles C4'-P-C4' energy: -15.987
flat angles P-C4'-P energy: -11.975
tors. eta vs tors. theta energy: -1.856
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)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 6
Temperature: 1.221429
Total energy: -114.091605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.091605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.960064 (E_RNA)
where:
Base-Base interactions energy: -81.552
where: short stacking energy: -36.837
Base-Backbone interact. energy: 0.664
local terms energy: -50.071901
where:
bonds (distance) C4'-P energy: -12.628
bonds (distance) P-C4' energy: -11.876
flat angles C4'-P-C4' energy: -16.304
flat angles P-C4'-P energy: -11.421
tors. eta vs tors. theta energy: 2.157
Dist. restrs. and SS energy: 16.868 (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: 6
=====================================
Write number: 6
Temperature: 1.285714
Total energy: -115.299954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.299954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.603225 (E_RNA)
where:
Base-Base interactions energy: -69.187
where: short stacking energy: -25.043
Base-Backbone interact. energy: -0.464
local terms energy: -55.951769
where:
bonds (distance) C4'-P energy: -20.357
bonds (distance) P-C4' energy: -15.244
flat angles C4'-P-C4' energy: -17.640
flat angles P-C4'-P energy: -2.351
tors. eta vs tors. theta energy: -0.360
Dist. restrs. and SS energy: 10.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -98.624545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.624545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.123273 (E_RNA)
where:
Base-Base interactions energy: -57.840
where: short stacking energy: -27.292
Base-Backbone interact. energy: 0.292
local terms energy: -50.575958
where:
bonds (distance) C4'-P energy: -13.842
bonds (distance) P-C4' energy: -19.615
flat angles C4'-P-C4' energy: -11.292
flat angles P-C4'-P energy: -8.540
tors. eta vs tors. theta energy: 2.712
Dist. restrs. and SS energy: 9.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -233.778081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.778081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.105635 (E_RNA)
where:
Base-Base interactions energy: -156.458
where: short stacking energy: -72.992
Base-Backbone interact. energy: -0.610
local terms energy: -83.038322
where:
bonds (distance) C4'-P energy: -14.015
bonds (distance) P-C4' energy: -20.090
flat angles C4'-P-C4' energy: -18.875
flat angles P-C4'-P energy: -14.351
tors. eta vs tors. theta energy: -15.707
Dist. restrs. and SS energy: 6.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 7
Temperature: 0.964286
Total energy: -245.309535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.309535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.498480 (E_RNA)
where:
Base-Base interactions energy: -174.367
where: short stacking energy: -61.967
Base-Backbone interact. energy: -0.064
local terms energy: -72.067610
where:
bonds (distance) C4'-P energy: -17.306
bonds (distance) P-C4' energy: -18.318
flat angles C4'-P-C4' energy: -17.941
flat angles P-C4'-P energy: -11.406
tors. eta vs tors. theta energy: -7.096
Dist. restrs. and SS energy: 1.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 7
Temperature: 1.028571
Total energy: -204.424781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.424781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.327791 (E_RNA)
where:
Base-Base interactions energy: -132.213
where: short stacking energy: -39.952
Base-Backbone interact. energy: 0.903
local terms energy: -78.017979
where:
bonds (distance) C4'-P energy: -19.906
bonds (distance) P-C4' energy: -21.281
flat angles C4'-P-C4' energy: -18.126
flat angles P-C4'-P energy: -12.838
tors. eta vs tors. theta energy: -5.867
Dist. restrs. and SS energy: 4.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 7
Temperature: 1.092857
Total energy: -181.347972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.347972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.397478 (E_RNA)
where:
Base-Base interactions energy: -121.229
where: short stacking energy: -44.169
Base-Backbone interact. energy: 0.796
local terms energy: -68.964686
where:
bonds (distance) C4'-P energy: -15.688
bonds (distance) P-C4' energy: -17.483
flat angles C4'-P-C4' energy: -15.612
flat angles P-C4'-P energy: -13.397
tors. eta vs tors. theta energy: -6.785
Dist. restrs. and SS energy: 8.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 7
Temperature: 1.157143
Total energy: -170.318828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.318828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.925340 (E_RNA)
where:
Base-Base interactions energy: -116.986
where: short stacking energy: -47.490
Base-Backbone interact. energy: -0.594
local terms energy: -62.345372
where:
bonds (distance) C4'-P energy: -14.492
bonds (distance) P-C4' energy: -17.885
flat angles C4'-P-C4' energy: -15.012
flat angles P-C4'-P energy: -10.963
tors. eta vs tors. theta energy: -3.994
Dist. restrs. and SS energy: 9.607 (S_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: 7
Temperature: 1.221429
Total energy: -128.639652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.639652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.753345 (E_RNA)
where:
Base-Base interactions energy: -77.032
where: short stacking energy: -30.373
Base-Backbone interact. energy: -0.092
local terms energy: -60.629323
where:
bonds (distance) C4'-P energy: -19.385
bonds (distance) P-C4' energy: -8.257
flat angles C4'-P-C4' energy: -16.351
flat angles P-C4'-P energy: -16.538
tors. eta vs tors. theta energy: -0.098
Dist. restrs. and SS energy: 9.114 (S_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: 1.285714
Total energy: -112.546884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.546884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.631903 (E_RNA)
where:
Base-Base interactions energy: -56.537
where: short stacking energy: -22.918
Base-Backbone interact. energy: -0.141
local terms energy: -63.953857
where:
bonds (distance) C4'-P energy: -17.458
bonds (distance) P-C4' energy: -17.867
flat angles C4'-P-C4' energy: -19.904
flat angles P-C4'-P energy: -11.760
tors. eta vs tors. theta energy: 3.035
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: 8, replica: 8
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -97.235810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.235810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.817748 (E_RNA)
where:
Base-Base interactions energy: -65.691
where: short stacking energy: -27.986
Base-Backbone interact. energy: -1.160
local terms energy: -39.966334
where:
bonds (distance) C4'-P energy: -10.346
bonds (distance) P-C4' energy: -17.115
flat angles C4'-P-C4' energy: -9.320
flat angles P-C4'-P energy: -5.226
tors. eta vs tors. theta energy: 2.041
Dist. restrs. and SS energy: 9.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -267.443838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.443838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.247905 (E_RNA)
where:
Base-Base interactions energy: -188.710
where: short stacking energy: -62.515
Base-Backbone interact. energy: 0.421
local terms energy: -79.959127
where:
bonds (distance) C4'-P energy: -21.430
bonds (distance) P-C4' energy: -18.549
flat angles C4'-P-C4' energy: -19.764
flat angles P-C4'-P energy: -14.766
tors. eta vs tors. theta energy: -5.451
Dist. restrs. and SS energy: 0.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 8
Temperature: 0.964286
Total energy: -249.340366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.340366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.890633 (E_RNA)
where:
Base-Base interactions energy: -171.020
where: short stacking energy: -73.231
Base-Backbone interact. energy: -0.879
local terms energy: -82.991955
where:
bonds (distance) C4'-P energy: -19.451
bonds (distance) P-C4' energy: -15.473
flat angles C4'-P-C4' energy: -18.418
flat angles P-C4'-P energy: -12.567
tors. eta vs tors. theta energy: -17.083
Dist. restrs. and SS energy: 5.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 8
Temperature: 1.028571
Total energy: -211.776151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.776151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.840581 (E_RNA)
where:
Base-Base interactions energy: -145.225
where: short stacking energy: -46.367
Base-Backbone interact. energy: -0.047
local terms energy: -70.568454
where:
bonds (distance) C4'-P energy: -17.222
bonds (distance) P-C4' energy: -22.720
flat angles C4'-P-C4' energy: -11.609
flat angles P-C4'-P energy: -11.528
tors. eta vs tors. theta energy: -7.490
Dist. restrs. and SS energy: 4.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 8
Temperature: 1.092857
Total energy: -198.291590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.291590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.591593 (E_RNA)
where:
Base-Base interactions energy: -141.593
where: short stacking energy: -46.369
Base-Backbone interact. energy: -0.496
local terms energy: -61.502033
where:
bonds (distance) C4'-P energy: -15.955
bonds (distance) P-C4' energy: -18.566
flat angles C4'-P-C4' energy: -12.670
flat angles P-C4'-P energy: -6.393
tors. eta vs tors. theta energy: -7.918
Dist. restrs. and SS energy: 5.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 8
Temperature: 1.157143
Total energy: -165.640753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.640753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.224940 (E_RNA)
where:
Base-Base interactions energy: -119.817
where: short stacking energy: -51.413
Base-Backbone interact. energy: 0.474
local terms energy: -54.882231
where:
bonds (distance) C4'-P energy: -14.042
bonds (distance) P-C4' energy: -16.774
flat angles C4'-P-C4' energy: -14.207
flat angles P-C4'-P energy: -10.644
tors. eta vs tors. theta energy: 0.785
Dist. restrs. and SS energy: 8.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 8
Temperature: 1.221429
Total energy: -135.903853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.903853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.845174 (E_RNA)
where:
Base-Base interactions energy: -87.215
where: short stacking energy: -37.306
Base-Backbone interact. energy: -0.742
local terms energy: -51.888459
where:
bonds (distance) C4'-P energy: -16.796
bonds (distance) P-C4' energy: -17.645
flat angles C4'-P-C4' energy: -13.505
flat angles P-C4'-P energy: -0.186
tors. eta vs tors. theta energy: -3.756
Dist. restrs. and SS energy: 3.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 8
Temperature: 1.285714
Total energy: -142.557188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.557188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.665365 (E_RNA)
where:
Base-Base interactions energy: -83.066
where: short stacking energy: -32.293
Base-Backbone interact. energy: -0.271
local terms energy: -66.328071
where:
bonds (distance) C4'-P energy: -20.175
bonds (distance) P-C4' energy: -18.808
flat angles C4'-P-C4' energy: -16.772
flat angles P-C4'-P energy: -8.428
tors. eta vs tors. theta energy: -2.145
Dist. restrs. and SS energy: 7.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -108.582833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.582833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.826012 (E_RNA)
where:
Base-Base interactions energy: -58.790
where: short stacking energy: -27.930
Base-Backbone interact. energy: -0.974
local terms energy: -57.062439
where:
bonds (distance) C4'-P energy: -17.435
bonds (distance) P-C4' energy: -16.040
flat angles C4'-P-C4' energy: -14.226
flat angles P-C4'-P energy: -7.768
tors. eta vs tors. theta energy: -1.593
Dist. restrs. and SS energy: 8.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -260.191122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.191122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.066877 (E_RNA)
where:
Base-Base interactions energy: -179.083
where: short stacking energy: -64.793
Base-Backbone interact. energy: -0.741
local terms energy: -81.242800
where:
bonds (distance) C4'-P energy: -20.702
bonds (distance) P-C4' energy: -21.672
flat angles C4'-P-C4' energy: -19.541
flat angles P-C4'-P energy: -13.362
tors. eta vs tors. theta energy: -5.967
Dist. restrs. and SS energy: 0.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 9
Temperature: 0.964286
Total energy: -258.613290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.613290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.333559 (E_RNA)
where:
Base-Base interactions energy: -183.999
where: short stacking energy: -77.211
Base-Backbone interact. energy: -1.037
local terms energy: -78.297174
where:
bonds (distance) C4'-P energy: -13.889
bonds (distance) P-C4' energy: -14.027
flat angles C4'-P-C4' energy: -22.375
flat angles P-C4'-P energy: -9.540
tors. eta vs tors. theta energy: -18.467
Dist. restrs. and SS energy: 4.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 9
Temperature: 1.028571
Total energy: -215.847179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.847179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.580768 (E_RNA)
where:
Base-Base interactions energy: -150.638
where: short stacking energy: -60.653
Base-Backbone interact. energy: -0.355
local terms energy: -65.587529
where:
bonds (distance) C4'-P energy: -20.109
bonds (distance) P-C4' energy: -14.095
flat angles C4'-P-C4' energy: -10.990
flat angles P-C4'-P energy: -13.468
tors. eta vs tors. theta energy: -6.925
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 9
Temperature: 1.092857
Total energy: -184.864483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.864483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.422463 (E_RNA)
where:
Base-Base interactions energy: -131.489
where: short stacking energy: -41.198
Base-Backbone interact. energy: -1.086
local terms energy: -56.846696
where:
bonds (distance) C4'-P energy: -12.128
bonds (distance) P-C4' energy: -19.829
flat angles C4'-P-C4' energy: -9.643
flat angles P-C4'-P energy: -9.602
tors. eta vs tors. theta energy: -5.645
Dist. restrs. and SS energy: 4.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 9
Temperature: 1.157143
Total energy: -160.669812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.669812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.187736 (E_RNA)
where:
Base-Base interactions energy: -108.864
where: short stacking energy: -38.762
Base-Backbone interact. energy: -0.566
local terms energy: -58.757667
where:
bonds (distance) C4'-P energy: -18.678
bonds (distance) P-C4' energy: -12.886
flat angles C4'-P-C4' energy: -13.700
flat angles P-C4'-P energy: -11.174
tors. eta vs tors. theta energy: -2.321
Dist. restrs. and SS energy: 7.518 (S_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: 1.221429
Total energy: -148.032162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.032162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.971446 (E_RNA)
where:
Base-Base interactions energy: -90.919
where: short stacking energy: -39.556
Base-Backbone interact. energy: 2.048
local terms energy: -68.101057
where:
bonds (distance) C4'-P energy: -11.088
bonds (distance) P-C4' energy: -20.071
flat angles C4'-P-C4' energy: -20.490
flat angles P-C4'-P energy: -13.609
tors. eta vs tors. theta energy: -2.843
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: 7, replica: 6
=====================================
Write number: 9
Temperature: 1.285714
Total energy: -158.123124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.123124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.103037 (E_RNA)
where:
Base-Base interactions energy: -100.664
where: short stacking energy: -42.717
Base-Backbone interact. energy: -0.461
local terms energy: -62.977387
where:
bonds (distance) C4'-P energy: -14.814
bonds (distance) P-C4' energy: -21.557
flat angles C4'-P-C4' energy: -8.497
flat angles P-C4'-P energy: -12.885
tors. eta vs tors. theta energy: -5.224
Dist. restrs. and SS energy: 5.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -119.813754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.813754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.979629 (E_RNA)
where:
Base-Base interactions energy: -77.917
where: short stacking energy: -39.491
Base-Backbone interact. energy: -0.668
local terms energy: -54.394968
where:
bonds (distance) C4'-P energy: -16.155
bonds (distance) P-C4' energy: -16.712
flat angles C4'-P-C4' energy: -12.009
flat angles P-C4'-P energy: -4.731
tors. eta vs tors. theta energy: -4.788
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: 1, replica: 2
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -254.345381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.345381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.358790 (E_RNA)
where:
Base-Base interactions energy: -165.546
where: short stacking energy: -81.131
Base-Backbone interact. energy: -0.189
local terms energy: -90.624558
where:
bonds (distance) C4'-P energy: -20.183
bonds (distance) P-C4' energy: -21.038
flat angles C4'-P-C4' energy: -18.957
flat angles P-C4'-P energy: -14.076
tors. eta vs tors. theta energy: -16.370
Dist. restrs. and SS energy: 2.013 (S_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: 10
Temperature: 0.964286
Total energy: -232.645320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.645320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.503199 (E_RNA)
where:
Base-Base interactions energy: -156.731
where: short stacking energy: -50.842
Base-Backbone interact. energy: 0.048
local terms energy: -76.820495
where:
bonds (distance) C4'-P energy: -19.894
bonds (distance) P-C4' energy: -22.914
flat angles C4'-P-C4' energy: -15.539
flat angles P-C4'-P energy: -14.767
tors. eta vs tors. theta energy: -3.707
Dist. restrs. and SS energy: 0.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 10
Temperature: 1.028571
Total energy: -232.914160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.914160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.071568 (E_RNA)
where:
Base-Base interactions energy: -165.492
where: short stacking energy: -54.936
Base-Backbone interact. energy: -0.465
local terms energy: -68.114437
where:
bonds (distance) C4'-P energy: -14.722
bonds (distance) P-C4' energy: -20.337
flat angles C4'-P-C4' energy: -14.071
flat angles P-C4'-P energy: -8.334
tors. eta vs tors. theta energy: -10.650
Dist. restrs. and SS energy: 1.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 10
Temperature: 1.092857
Total energy: -200.500704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.500704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.623759 (E_RNA)
where:
Base-Base interactions energy: -136.226
where: short stacking energy: -44.294
Base-Backbone interact. energy: 0.752
local terms energy: -74.150146
where:
bonds (distance) C4'-P energy: -16.978
bonds (distance) P-C4' energy: -21.958
flat angles C4'-P-C4' energy: -11.782
flat angles P-C4'-P energy: -15.784
tors. eta vs tors. theta energy: -7.648
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: 5, replica: 5
=====================================
Write number: 10
Temperature: 1.157143
Total energy: -189.149959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.149959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.970771 (E_RNA)
where:
Base-Base interactions energy: -132.836
where: short stacking energy: -42.495
Base-Backbone interact. energy: -0.940
local terms energy: -57.195577
where:
bonds (distance) C4'-P energy: -20.366
bonds (distance) P-C4' energy: -12.958
flat angles C4'-P-C4' energy: -17.015
flat angles P-C4'-P energy: -7.655
tors. eta vs tors. theta energy: 0.798
Dist. restrs. and SS energy: 1.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 10
Temperature: 1.221429
Total energy: -169.816177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.816177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.795671 (E_RNA)
where:
Base-Base interactions energy: -123.151
where: short stacking energy: -45.800
Base-Backbone interact. energy: 0.826
local terms energy: -61.470764
where:
bonds (distance) C4'-P energy: -14.980
bonds (distance) P-C4' energy: -16.467
flat angles C4'-P-C4' energy: -10.384
flat angles P-C4'-P energy: -14.805
tors. eta vs tors. theta energy: -4.835
Dist. restrs. and SS energy: 13.979 (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: 6
=====================================
Write number: 10
Temperature: 1.285714
Total energy: -117.774239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.774239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.189215 (E_RNA)
where:
Base-Base interactions energy: -64.931
where: short stacking energy: -28.880
Base-Backbone interact. energy: -0.051
local terms energy: -67.207488
where:
bonds (distance) C4'-P energy: -18.214
bonds (distance) P-C4' energy: -19.661
flat angles C4'-P-C4' energy: -15.083
flat angles P-C4'-P energy: -9.641
tors. eta vs tors. theta energy: -4.609
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: 8, replica: 8
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -110.320604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.320604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.675238 (E_RNA)
where:
Base-Base interactions energy: -66.508
where: short stacking energy: -24.052
Base-Backbone interact. energy: 0.321
local terms energy: -50.488213
where:
bonds (distance) C4'-P energy: -9.161
bonds (distance) P-C4' energy: -18.267
flat angles C4'-P-C4' energy: -19.994
flat angles P-C4'-P energy: -7.397
tors. eta vs tors. theta energy: 4.330
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: 1, replica: 2
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -241.429400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.429400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.207468 (E_RNA)
where:
Base-Base interactions energy: -157.353
where: short stacking energy: -67.840
Base-Backbone interact. energy: -0.715
local terms energy: -89.140149
where:
bonds (distance) C4'-P energy: -19.253
bonds (distance) P-C4' energy: -22.768
flat angles C4'-P-C4' energy: -19.127
flat angles P-C4'-P energy: -12.203
tors. eta vs tors. theta energy: -15.789
Dist. restrs. and SS energy: 5.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 11
Temperature: 0.964286
Total energy: -226.918577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.918577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.938985 (E_RNA)
where:
Base-Base interactions energy: -165.949
where: short stacking energy: -57.863
Base-Backbone interact. energy: 4.623
local terms energy: -66.613154
where:
bonds (distance) C4'-P energy: -18.381
bonds (distance) P-C4' energy: -17.399
flat angles C4'-P-C4' energy: -11.183
flat angles P-C4'-P energy: -11.312
tors. eta vs tors. theta energy: -8.338
Dist. restrs. and SS energy: 1.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 11
Temperature: 1.028571
Total energy: -212.807066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.807066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.161499 (E_RNA)
where:
Base-Base interactions energy: -147.161
where: short stacking energy: -52.615
Base-Backbone interact. energy: -1.191
local terms energy: -66.808644
where:
bonds (distance) C4'-P energy: -14.341
bonds (distance) P-C4' energy: -17.204
flat angles C4'-P-C4' energy: -15.073
flat angles P-C4'-P energy: -12.150
tors. eta vs tors. theta energy: -8.041
Dist. restrs. and SS energy: 2.354 (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: 7
=====================================
Write number: 11
Temperature: 1.092857
Total energy: -226.676530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.676530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.959059 (E_RNA)
where:
Base-Base interactions energy: -167.462
where: short stacking energy: -69.969
Base-Backbone interact. energy: 0.437
local terms energy: -67.934541
where:
bonds (distance) C4'-P energy: -7.279
bonds (distance) P-C4' energy: -19.021
flat angles C4'-P-C4' energy: -13.688
flat angles P-C4'-P energy: -14.279
tors. eta vs tors. theta energy: -13.668
Dist. restrs. and SS energy: 8.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 11
Temperature: 1.157143
Total energy: -176.696376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.696376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.247505 (E_RNA)
where:
Base-Base interactions energy: -124.517
where: short stacking energy: -42.303
Base-Backbone interact. energy: 0.400
local terms energy: -54.130349
where:
bonds (distance) C4'-P energy: -13.564
bonds (distance) P-C4' energy: -16.688
flat angles C4'-P-C4' energy: -9.843
flat angles P-C4'-P energy: -13.555
tors. eta vs tors. theta energy: -0.481
Dist. restrs. and SS energy: 1.551 (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: 1
=====================================
Write number: 11
Temperature: 1.221429
Total energy: -174.930743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.930743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.214292 (E_RNA)
where:
Base-Base interactions energy: -123.831
where: short stacking energy: -51.408
Base-Backbone interact. energy: 0.181
local terms energy: -62.564665
where:
bonds (distance) C4'-P energy: -14.217
bonds (distance) P-C4' energy: -13.932
flat angles C4'-P-C4' energy: -16.276
flat angles P-C4'-P energy: -8.334
tors. eta vs tors. theta energy: -9.805
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: 7, replica: 6
=====================================
Write number: 11
Temperature: 1.285714
Total energy: -123.897084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.897084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.093502 (E_RNA)
where:
Base-Base interactions energy: -66.601
where: short stacking energy: -25.569
Base-Backbone interact. energy: 0.274
local terms energy: -68.766773
where:
bonds (distance) C4'-P energy: -19.356
bonds (distance) P-C4' energy: -19.179
flat angles C4'-P-C4' energy: -18.054
flat angles P-C4'-P energy: -10.852
tors. eta vs tors. theta energy: -1.326
Dist. restrs. and SS energy: 11.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -131.363371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.363371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.010296 (E_RNA)
where:
Base-Base interactions energy: -96.682
where: short stacking energy: -21.885
Base-Backbone interact. energy: 0.449
local terms energy: -38.777716
where:
bonds (distance) C4'-P energy: -15.215
bonds (distance) P-C4' energy: -15.043
flat angles C4'-P-C4' energy: -9.359
flat angles P-C4'-P energy: -0.315
tors. eta vs tors. theta energy: 1.155
Dist. restrs. and SS energy: 3.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -249.858479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.858479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.662730 (E_RNA)
where:
Base-Base interactions energy: -168.836
where: short stacking energy: -67.215
Base-Backbone interact. energy: -1.392
local terms energy: -85.435267
where:
bonds (distance) C4'-P energy: -18.875
bonds (distance) P-C4' energy: -20.756
flat angles C4'-P-C4' energy: -20.694
flat angles P-C4'-P energy: -13.398
tors. eta vs tors. theta energy: -11.713
Dist. restrs. and SS energy: 5.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 12
Temperature: 0.964286
Total energy: -240.009111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.009111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.614510 (E_RNA)
where:
Base-Base interactions energy: -168.537
where: short stacking energy: -60.415
Base-Backbone interact. energy: -0.270
local terms energy: -72.806771
where:
bonds (distance) C4'-P energy: -14.275
bonds (distance) P-C4' energy: -20.103
flat angles C4'-P-C4' energy: -17.584
flat angles P-C4'-P energy: -14.204
tors. eta vs tors. theta energy: -6.641
Dist. restrs. and SS energy: 1.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 12
Temperature: 1.028571
Total energy: -229.257678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.257678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.344244 (E_RNA)
where:
Base-Base interactions energy: -166.717
where: short stacking energy: -63.851
Base-Backbone interact. energy: -0.513
local terms energy: -73.114461
where:
bonds (distance) C4'-P energy: -19.906
bonds (distance) P-C4' energy: -18.383
flat angles C4'-P-C4' energy: -15.456
flat angles P-C4'-P energy: -9.827
tors. eta vs tors. theta energy: -9.543
Dist. restrs. and SS energy: 11.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 12
Temperature: 1.092857
Total energy: -205.384982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.384982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.604698 (E_RNA)
where:
Base-Base interactions energy: -150.802
where: short stacking energy: -62.148
Base-Backbone interact. energy: -1.398
local terms energy: -55.404899
where:
bonds (distance) C4'-P energy: -7.784
bonds (distance) P-C4' energy: -13.137
flat angles C4'-P-C4' energy: -14.303
flat angles P-C4'-P energy: -13.783
tors. eta vs tors. theta energy: -6.397
Dist. restrs. and SS energy: 2.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 12
Temperature: 1.157143
Total energy: -176.462971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.462971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.911505 (E_RNA)
where:
Base-Base interactions energy: -118.334
where: short stacking energy: -46.334
Base-Backbone interact. energy: -1.228
local terms energy: -68.348831
where:
bonds (distance) C4'-P energy: -11.411
bonds (distance) P-C4' energy: -18.238
flat angles C4'-P-C4' energy: -18.335
flat angles P-C4'-P energy: -13.487
tors. eta vs tors. theta energy: -6.878
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: 6, replica: 5
=====================================
Write number: 12
Temperature: 1.221429
Total energy: -154.330378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.330378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.461983 (E_RNA)
where:
Base-Base interactions energy: -92.947
where: short stacking energy: -39.682
Base-Backbone interact. energy: -0.514
local terms energy: -65.001452
where:
bonds (distance) C4'-P energy: -16.275
bonds (distance) P-C4' energy: -19.605
flat angles C4'-P-C4' energy: -16.130
flat angles P-C4'-P energy: -14.093
tors. eta vs tors. theta energy: 1.102
Dist. restrs. and SS energy: 4.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 12
Temperature: 1.285714
Total energy: -122.649075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.649075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.615207 (E_RNA)
where:
Base-Base interactions energy: -75.894
where: short stacking energy: -23.427
Base-Backbone interact. energy: 2.781
local terms energy: -56.502226
where:
bonds (distance) C4'-P energy: -16.722
bonds (distance) P-C4' energy: -19.445
flat angles C4'-P-C4' energy: -16.570
flat angles P-C4'-P energy: -7.282
tors. eta vs tors. theta energy: 3.517
Dist. restrs. and SS energy: 6.966 (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: 6
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -102.720594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.720594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.299950 (E_RNA)
where:
Base-Base interactions energy: -62.106
where: short stacking energy: -33.277
Base-Backbone interact. energy: -0.795
local terms energy: -49.399108
where:
bonds (distance) C4'-P energy: -15.420
bonds (distance) P-C4' energy: -17.930
flat angles C4'-P-C4' energy: -0.960
flat angles P-C4'-P energy: -9.502
tors. eta vs tors. theta energy: -5.586
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: 1, replica: 2
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -263.906874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.906874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.716523 (E_RNA)
where:
Base-Base interactions energy: -185.266
where: short stacking energy: -73.366
Base-Backbone interact. energy: -0.901
local terms energy: -81.550196
where:
bonds (distance) C4'-P energy: -18.830
bonds (distance) P-C4' energy: -14.878
flat angles C4'-P-C4' energy: -19.203
flat angles P-C4'-P energy: -12.478
tors. eta vs tors. theta energy: -16.162
Dist. restrs. and SS energy: 3.810 (S_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: 13
Temperature: 0.964286
Total energy: -239.176828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.176828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.932798 (E_RNA)
where:
Base-Base interactions energy: -170.471
where: short stacking energy: -66.995
Base-Backbone interact. energy: 1.736
local terms energy: -75.197625
where:
bonds (distance) C4'-P energy: -14.916
bonds (distance) P-C4' energy: -23.501
flat angles C4'-P-C4' energy: -13.434
flat angles P-C4'-P energy: -10.687
tors. eta vs tors. theta energy: -12.660
Dist. restrs. and SS energy: 4.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 13
Temperature: 1.028571
Total energy: -238.503906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.503906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.741343 (E_RNA)
where:
Base-Base interactions energy: -170.669
where: short stacking energy: -67.455
Base-Backbone interact. energy: -0.214
local terms energy: -67.858068
where:
bonds (distance) C4'-P energy: -10.852
bonds (distance) P-C4' energy: -15.646
flat angles C4'-P-C4' energy: -13.935
flat angles P-C4'-P energy: -15.533
tors. eta vs tors. theta energy: -11.893
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 13
Temperature: 1.092857
Total energy: -207.696323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.696323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.380635 (E_RNA)
where:
Base-Base interactions energy: -146.775
where: short stacking energy: -51.617
Base-Backbone interact. energy: -0.996
local terms energy: -62.609414
where:
bonds (distance) C4'-P energy: -14.803
bonds (distance) P-C4' energy: -21.056
flat angles C4'-P-C4' energy: -15.738
flat angles P-C4'-P energy: -6.369
tors. eta vs tors. theta energy: -4.643
Dist. restrs. and SS energy: 2.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 13
Temperature: 1.157143
Total energy: -177.854205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.854205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.207561 (E_RNA)
where:
Base-Base interactions energy: -121.103
where: short stacking energy: -46.120
Base-Backbone interact. energy: 0.099
local terms energy: -61.203560
where:
bonds (distance) C4'-P energy: -15.397
bonds (distance) P-C4' energy: -22.591
flat angles C4'-P-C4' energy: -12.991
flat angles P-C4'-P energy: -8.617
tors. eta vs tors. theta energy: -1.607
Dist. restrs. and SS energy: 4.353 (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: 5
=====================================
Write number: 13
Temperature: 1.221429
Total energy: -179.455220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.455220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.087751 (E_RNA)
where:
Base-Base interactions energy: -109.666
where: short stacking energy: -44.976
Base-Backbone interact. energy: -0.771
local terms energy: -70.650864
where:
bonds (distance) C4'-P energy: -11.317
bonds (distance) P-C4' energy: -20.904
flat angles C4'-P-C4' energy: -20.681
flat angles P-C4'-P energy: -9.535
tors. eta vs tors. theta energy: -8.214
Dist. restrs. and SS energy: 1.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 13
Temperature: 1.285714
Total energy: -117.544599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.544599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.784556 (E_RNA)
where:
Base-Base interactions energy: -67.084
where: short stacking energy: -20.518
Base-Backbone interact. energy: -0.888
local terms energy: -57.812875
where:
bonds (distance) C4'-P energy: -18.511
bonds (distance) P-C4' energy: -16.138
flat angles C4'-P-C4' energy: -18.139
flat angles P-C4'-P energy: -8.833
tors. eta vs tors. theta energy: 3.808
Dist. restrs. and SS energy: 8.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -127.555987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.555987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.848677 (E_RNA)
where:
Base-Base interactions energy: -82.156
where: short stacking energy: -40.070
Base-Backbone interact. energy: -0.705
local terms energy: -52.987413
where:
bonds (distance) C4'-P energy: -14.520
bonds (distance) P-C4' energy: -8.437
flat angles C4'-P-C4' energy: -11.909
flat angles P-C4'-P energy: -9.718
tors. eta vs tors. theta energy: -8.402
Dist. restrs. and SS energy: 8.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -265.995127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.995127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.611160 (E_RNA)
where:
Base-Base interactions energy: -184.281
where: short stacking energy: -74.632
Base-Backbone interact. energy: 0.403
local terms energy: -85.732656
where:
bonds (distance) C4'-P energy: -21.675
bonds (distance) P-C4' energy: -15.534
flat angles C4'-P-C4' energy: -18.502
flat angles P-C4'-P energy: -11.454
tors. eta vs tors. theta energy: -18.568
Dist. restrs. and SS energy: 3.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 14
Temperature: 0.964286
Total energy: -258.360361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.360361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.247887 (E_RNA)
where:
Base-Base interactions energy: -179.829
where: short stacking energy: -67.847
Base-Backbone interact. energy: -0.640
local terms energy: -83.778663
where:
bonds (distance) C4'-P energy: -17.594
bonds (distance) P-C4' energy: -19.040
flat angles C4'-P-C4' energy: -18.089
flat angles P-C4'-P energy: -14.782
tors. eta vs tors. theta energy: -14.274
Dist. restrs. and SS energy: 5.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 14
Temperature: 1.028571
Total energy: -221.615054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.615054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.828989 (E_RNA)
where:
Base-Base interactions energy: -154.837
where: short stacking energy: -49.434
Base-Backbone interact. energy: -0.623
local terms energy: -66.368404
where:
bonds (distance) C4'-P energy: -19.206
bonds (distance) P-C4' energy: -18.576
flat angles C4'-P-C4' energy: -8.455
flat angles P-C4'-P energy: -15.317
tors. eta vs tors. theta energy: -4.815
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 14
Temperature: 1.092857
Total energy: -220.237567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.237567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.319311 (E_RNA)
where:
Base-Base interactions energy: -152.518
where: short stacking energy: -55.980
Base-Backbone interact. energy: 1.010
local terms energy: -70.811512
where:
bonds (distance) C4'-P energy: -18.643
bonds (distance) P-C4' energy: -17.118
flat angles C4'-P-C4' energy: -18.403
flat angles P-C4'-P energy: -11.627
tors. eta vs tors. theta energy: -5.021
Dist. restrs. and SS energy: 2.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 14
Temperature: 1.157143
Total energy: -198.046450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.046450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.238842 (E_RNA)
where:
Base-Base interactions energy: -128.104
where: short stacking energy: -55.489
Base-Backbone interact. energy: -1.658
local terms energy: -71.476649
where:
bonds (distance) C4'-P energy: -17.687
bonds (distance) P-C4' energy: -20.654
flat angles C4'-P-C4' energy: -13.292
flat angles P-C4'-P energy: -11.415
tors. eta vs tors. theta energy: -8.429
Dist. restrs. and SS energy: 3.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 14
Temperature: 1.221429
Total energy: -167.715129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.715129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.278096 (E_RNA)
where:
Base-Base interactions energy: -110.743
where: short stacking energy: -36.204
Base-Backbone interact. energy: -1.563
local terms energy: -58.972359
where:
bonds (distance) C4'-P energy: -14.789
bonds (distance) P-C4' energy: -21.376
flat angles C4'-P-C4' energy: -10.405
flat angles P-C4'-P energy: -16.172
tors. eta vs tors. theta energy: 3.770
Dist. restrs. and SS energy: 3.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 14
Temperature: 1.285714
Total energy: -142.385320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.385320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.106270 (E_RNA)
where:
Base-Base interactions energy: -88.978
where: short stacking energy: -22.487
Base-Backbone interact. energy: 0.577
local terms energy: -58.705034
where:
bonds (distance) C4'-P energy: -14.867
bonds (distance) P-C4' energy: -14.859
flat angles C4'-P-C4' energy: -19.673
flat angles P-C4'-P energy: -8.465
tors. eta vs tors. theta energy: -0.840
Dist. restrs. and SS energy: 4.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -103.471443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.471443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.358923 (E_RNA)
where:
Base-Base interactions energy: -64.971
where: short stacking energy: -23.955
Base-Backbone interact. energy: -0.821
local terms energy: -49.567066
where:
bonds (distance) C4'-P energy: -21.806
bonds (distance) P-C4' energy: -15.899
flat angles C4'-P-C4' energy: -4.149
flat angles P-C4'-P energy: -9.715
tors. eta vs tors. theta energy: 2.001
Dist. restrs. and SS energy: 11.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -270.387500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.387500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.201301 (E_RNA)
where:
Base-Base interactions energy: -191.040
where: short stacking energy: -83.296
Base-Backbone interact. energy: -1.020
local terms energy: -84.141604
where:
bonds (distance) C4'-P energy: -19.017
bonds (distance) P-C4' energy: -17.494
flat angles C4'-P-C4' energy: -19.900
flat angles P-C4'-P energy: -11.458
tors. eta vs tors. theta energy: -16.273
Dist. restrs. and SS energy: 5.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 15
Temperature: 0.964286
Total energy: -254.516295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.516295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.465004 (E_RNA)
where:
Base-Base interactions energy: -182.681
where: short stacking energy: -70.494
Base-Backbone interact. energy: 1.113
local terms energy: -79.897538
where:
bonds (distance) C4'-P energy: -18.439
bonds (distance) P-C4' energy: -22.943
flat angles C4'-P-C4' energy: -10.506
flat angles P-C4'-P energy: -13.984
tors. eta vs tors. theta energy: -14.025
Dist. restrs. and SS energy: 6.949 (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: 4
=====================================
Write number: 15
Temperature: 1.028571
Total energy: -221.508029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.508029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.770644 (E_RNA)
where:
Base-Base interactions energy: -158.340
where: short stacking energy: -60.406
Base-Backbone interact. energy: 1.510
local terms energy: -64.940501
where:
bonds (distance) C4'-P energy: -14.404
bonds (distance) P-C4' energy: -16.593
flat angles C4'-P-C4' energy: -15.942
flat angles P-C4'-P energy: -13.397
tors. eta vs tors. theta energy: -4.604
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 15
Temperature: 1.092857
Total energy: -206.895229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.895229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.676955 (E_RNA)
where:
Base-Base interactions energy: -139.270
where: short stacking energy: -54.580
Base-Backbone interact. energy: 1.465
local terms energy: -73.871828
where:
bonds (distance) C4'-P energy: -20.663
bonds (distance) P-C4' energy: -21.415
flat angles C4'-P-C4' energy: -16.995
flat angles P-C4'-P energy: -6.828
tors. eta vs tors. theta energy: -7.970
Dist. restrs. and SS energy: 4.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 15
Temperature: 1.157143
Total energy: -181.159708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.159708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.818250 (E_RNA)
where:
Base-Base interactions energy: -119.151
where: short stacking energy: -48.947
Base-Backbone interact. energy: -0.587
local terms energy: -65.079473
where:
bonds (distance) C4'-P energy: -11.878
bonds (distance) P-C4' energy: -22.187
flat angles C4'-P-C4' energy: -15.092
flat angles P-C4'-P energy: -11.340
tors. eta vs tors. theta energy: -4.582
Dist. restrs. and SS energy: 3.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 15
Temperature: 1.221429
Total energy: -158.150611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.150611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.986566 (E_RNA)
where:
Base-Base interactions energy: -93.712
where: short stacking energy: -46.434
Base-Backbone interact. energy: -0.089
local terms energy: -70.185206
where:
bonds (distance) C4'-P energy: -16.806
bonds (distance) P-C4' energy: -19.801
flat angles C4'-P-C4' energy: -15.457
flat angles P-C4'-P energy: -9.774
tors. eta vs tors. theta energy: -8.347
Dist. restrs. and SS energy: 5.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 15
Temperature: 1.285714
Total energy: -165.056192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.056192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.731517 (E_RNA)
where:
Base-Base interactions energy: -107.560
where: short stacking energy: -42.129
Base-Backbone interact. energy: 1.548
local terms energy: -65.720166
where:
bonds (distance) C4'-P energy: -12.768
bonds (distance) P-C4' energy: -17.121
flat angles C4'-P-C4' energy: -17.988
flat angles P-C4'-P energy: -13.628
tors. eta vs tors. theta energy: -4.215
Dist. restrs. and SS energy: 6.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -100.210815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.210815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.370517 (E_RNA)
where:
Base-Base interactions energy: -64.375
where: short stacking energy: -37.674
Base-Backbone interact. energy: 0.556
local terms energy: -52.551609
where:
bonds (distance) C4'-P energy: -16.632
bonds (distance) P-C4' energy: -17.394
flat angles C4'-P-C4' energy: -10.065
flat angles P-C4'-P energy: -7.220
tors. eta vs tors. theta energy: -1.242
Dist. restrs. and SS energy: 16.160 (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: 2
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -263.536220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.536220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.962155 (E_RNA)
where:
Base-Base interactions energy: -184.267
where: short stacking energy: -73.807
Base-Backbone interact. energy: 1.353
local terms energy: -84.048449
where:
bonds (distance) C4'-P energy: -17.833
bonds (distance) P-C4' energy: -20.101
flat angles C4'-P-C4' energy: -20.496
flat angles P-C4'-P energy: -10.578
tors. eta vs tors. theta energy: -15.040
Dist. restrs. and SS energy: 3.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 16
Temperature: 0.964286
Total energy: -251.694980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.694980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.338515 (E_RNA)
where:
Base-Base interactions energy: -180.842
where: short stacking energy: -63.590
Base-Backbone interact. energy: -0.889
local terms energy: -75.607627
where:
bonds (distance) C4'-P energy: -15.418
bonds (distance) P-C4' energy: -16.349
flat angles C4'-P-C4' energy: -15.577
flat angles P-C4'-P energy: -16.667
tors. eta vs tors. theta energy: -11.597
Dist. restrs. and SS energy: 5.644 (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: 3
=====================================
Write number: 16
Temperature: 1.028571
Total energy: -215.211944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.211944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.351120 (E_RNA)
where:
Base-Base interactions energy: -138.959
where: short stacking energy: -53.070
Base-Backbone interact. energy: -2.171
local terms energy: -82.221001
where:
bonds (distance) C4'-P energy: -17.049
bonds (distance) P-C4' energy: -20.220
flat angles C4'-P-C4' energy: -20.358
flat angles P-C4'-P energy: -17.749
tors. eta vs tors. theta energy: -6.844
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: 4, replica: 4
=====================================
Write number: 16
Temperature: 1.092857
Total energy: -222.537697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.537697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.609609 (E_RNA)
where:
Base-Base interactions energy: -154.000
where: short stacking energy: -48.300
Base-Backbone interact. energy: -1.564
local terms energy: -67.045772
where:
bonds (distance) C4'-P energy: -20.034
bonds (distance) P-C4' energy: -18.397
flat angles C4'-P-C4' energy: -14.134
flat angles P-C4'-P energy: -10.968
tors. eta vs tors. theta energy: -3.512
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 16
Temperature: 1.157143
Total energy: -213.334616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.334616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.398735 (E_RNA)
where:
Base-Base interactions energy: -150.541
where: short stacking energy: -57.935
Base-Backbone interact. energy: -0.204
local terms energy: -64.653059
where:
bonds (distance) C4'-P energy: -15.408
bonds (distance) P-C4' energy: -18.844
flat angles C4'-P-C4' energy: -14.093
flat angles P-C4'-P energy: -9.877
tors. eta vs tors. theta energy: -6.431
Dist. restrs. and SS energy: 2.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 16
Temperature: 1.221429
Total energy: -151.326548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.326548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.027581 (E_RNA)
where:
Base-Base interactions energy: -96.914
where: short stacking energy: -47.766
Base-Backbone interact. energy: -0.799
local terms energy: -60.314823
where:
bonds (distance) C4'-P energy: -18.622
bonds (distance) P-C4' energy: -16.191
flat angles C4'-P-C4' energy: -12.205
flat angles P-C4'-P energy: -8.105
tors. eta vs tors. theta energy: -5.192
Dist. restrs. and SS energy: 6.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 16
Temperature: 1.285714
Total energy: -155.480183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.480183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.040219 (E_RNA)
where:
Base-Base interactions energy: -98.355
where: short stacking energy: -31.908
Base-Backbone interact. energy: 2.342
local terms energy: -67.027764
where:
bonds (distance) C4'-P energy: -15.916
bonds (distance) P-C4' energy: -22.141
flat angles C4'-P-C4' energy: -18.237
flat angles P-C4'-P energy: -9.318
tors. eta vs tors. theta energy: -1.416
Dist. restrs. and SS energy: 7.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -89.975490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.975490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.591702 (E_RNA)
where:
Base-Base interactions energy: -50.137
where: short stacking energy: -10.201
Base-Backbone interact. energy: -0.038
local terms energy: -51.416140
where:
bonds (distance) C4'-P energy: -17.585
bonds (distance) P-C4' energy: -17.684
flat angles C4'-P-C4' energy: -12.548
flat angles P-C4'-P energy: -8.390
tors. eta vs tors. theta energy: 4.791
Dist. restrs. and SS energy: 11.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -275.652166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.652166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.782502 (E_RNA)
where:
Base-Base interactions energy: -191.393
where: short stacking energy: -79.251
Base-Backbone interact. energy: -0.446
local terms energy: -87.942885
where:
bonds (distance) C4'-P energy: -15.708
bonds (distance) P-C4' energy: -22.759
flat angles C4'-P-C4' energy: -18.751
flat angles P-C4'-P energy: -14.997
tors. eta vs tors. theta energy: -15.727
Dist. restrs. and SS energy: 4.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 17
Temperature: 0.964286
Total energy: -235.092765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.092765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.473215 (E_RNA)
where:
Base-Base interactions energy: -170.088
where: short stacking energy: -61.140
Base-Backbone interact. energy: -1.276
local terms energy: -70.109755
where:
bonds (distance) C4'-P energy: -11.940
bonds (distance) P-C4' energy: -22.066
flat angles C4'-P-C4' energy: -12.472
flat angles P-C4'-P energy: -13.027
tors. eta vs tors. theta energy: -10.605
Dist. restrs. and SS energy: 6.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 17
Temperature: 1.028571
Total energy: -221.447011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.447011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.259820 (E_RNA)
where:
Base-Base interactions energy: -152.781
where: short stacking energy: -60.207
Base-Backbone interact. energy: -0.361
local terms energy: -73.118360
where:
bonds (distance) C4'-P energy: -13.900
bonds (distance) P-C4' energy: -19.258
flat angles C4'-P-C4' energy: -18.507
flat angles P-C4'-P energy: -13.480
tors. eta vs tors. theta energy: -7.974
Dist. restrs. and SS energy: 4.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 17
Temperature: 1.092857
Total energy: -221.885033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.885033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.253176 (E_RNA)
where:
Base-Base interactions energy: -154.985
where: short stacking energy: -61.980
Base-Backbone interact. energy: 1.050
local terms energy: -68.317907
where:
bonds (distance) C4'-P energy: -17.555
bonds (distance) P-C4' energy: -18.048
flat angles C4'-P-C4' energy: -11.424
flat angles P-C4'-P energy: -15.720
tors. eta vs tors. theta energy: -5.571
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 17
Temperature: 1.157143
Total energy: -197.362413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.362413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.588431 (E_RNA)
where:
Base-Base interactions energy: -141.690
where: short stacking energy: -45.089
Base-Backbone interact. energy: -0.231
local terms energy: -57.667727
where:
bonds (distance) C4'-P energy: -11.779
bonds (distance) P-C4' energy: -16.116
flat angles C4'-P-C4' energy: -13.407
flat angles P-C4'-P energy: -10.080
tors. eta vs tors. theta energy: -6.285
Dist. restrs. and SS energy: 2.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 17
Temperature: 1.221429
Total energy: -166.172640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.172640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.735135 (E_RNA)
where:
Base-Base interactions energy: -111.107
where: short stacking energy: -46.825
Base-Backbone interact. energy: -0.526
local terms energy: -60.102511
where:
bonds (distance) C4'-P energy: -18.168
bonds (distance) P-C4' energy: -13.572
flat angles C4'-P-C4' energy: -16.281
flat angles P-C4'-P energy: -11.210
tors. eta vs tors. theta energy: -0.872
Dist. restrs. and SS energy: 5.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 17
Temperature: 1.285714
Total energy: -133.429191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.429191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.708567 (E_RNA)
where:
Base-Base interactions energy: -73.690
where: short stacking energy: -49.058
Base-Backbone interact. energy: 0.045
local terms energy: -70.063638
where:
bonds (distance) C4'-P energy: -14.081
bonds (distance) P-C4' energy: -18.699
flat angles C4'-P-C4' energy: -17.229
flat angles P-C4'-P energy: -7.707
tors. eta vs tors. theta energy: -12.349
Dist. restrs. and SS energy: 10.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -80.228275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -80.228275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.215101 (E_RNA)
where:
Base-Base interactions energy: -49.859
where: short stacking energy: -11.318
Base-Backbone interact. energy: -0.620
local terms energy: -47.735695
where:
bonds (distance) C4'-P energy: -15.799
bonds (distance) P-C4' energy: -18.691
flat angles C4'-P-C4' energy: -12.054
flat angles P-C4'-P energy: -11.003
tors. eta vs tors. theta energy: 9.812
Dist. restrs. and SS energy: 17.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -271.802031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.802031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.274821 (E_RNA)
where:
Base-Base interactions energy: -195.359
where: short stacking energy: -71.249
Base-Backbone interact. energy: -0.177
local terms energy: -79.738727
where:
bonds (distance) C4'-P energy: -20.742
bonds (distance) P-C4' energy: -17.442
flat angles C4'-P-C4' energy: -18.617
flat angles P-C4'-P energy: -10.261
tors. eta vs tors. theta energy: -12.677
Dist. restrs. and SS energy: 3.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 18
Temperature: 0.964286
Total energy: -240.575306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.575306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.575393 (E_RNA)
where:
Base-Base interactions energy: -172.543
where: short stacking energy: -55.753
Base-Backbone interact. energy: 0.132
local terms energy: -73.164619
where:
bonds (distance) C4'-P energy: -19.571
bonds (distance) P-C4' energy: -17.758
flat angles C4'-P-C4' energy: -13.714
flat angles P-C4'-P energy: -9.344
tors. eta vs tors. theta energy: -12.777
Dist. restrs. and SS energy: 5.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 18
Temperature: 1.028571
Total energy: -246.222505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.222505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.498140 (E_RNA)
where:
Base-Base interactions energy: -177.605
where: short stacking energy: -67.035
Base-Backbone interact. energy: -0.342
local terms energy: -68.551635
where:
bonds (distance) C4'-P energy: -13.903
bonds (distance) P-C4' energy: -18.394
flat angles C4'-P-C4' energy: -16.659
flat angles P-C4'-P energy: -10.052
tors. eta vs tors. theta energy: -9.543
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 18
Temperature: 1.092857
Total energy: -211.089427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.089427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.006554 (E_RNA)
where:
Base-Base interactions energy: -147.902
where: short stacking energy: -56.714
Base-Backbone interact. energy: -0.242
local terms energy: -66.863344
where:
bonds (distance) C4'-P energy: -20.084
bonds (distance) P-C4' energy: -11.930
flat angles C4'-P-C4' energy: -15.027
flat angles P-C4'-P energy: -9.421
tors. eta vs tors. theta energy: -10.401
Dist. restrs. and SS energy: 3.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 18
Temperature: 1.157143
Total energy: -182.379013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.379013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.780751 (E_RNA)
where:
Base-Base interactions energy: -123.944
where: short stacking energy: -42.332
Base-Backbone interact. energy: -0.679
local terms energy: -59.157910
where:
bonds (distance) C4'-P energy: -15.997
bonds (distance) P-C4' energy: -21.248
flat angles C4'-P-C4' energy: -6.575
flat angles P-C4'-P energy: -5.373
tors. eta vs tors. theta energy: -9.965
Dist. restrs. and SS energy: 1.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 18
Temperature: 1.221429
Total energy: -196.107496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.107496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.838783 (E_RNA)
where:
Base-Base interactions energy: -142.720
where: short stacking energy: -52.754
Base-Backbone interact. energy: -0.989
local terms energy: -54.129609
where:
bonds (distance) C4'-P energy: -18.279
bonds (distance) P-C4' energy: -16.946
flat angles C4'-P-C4' energy: -9.126
flat angles P-C4'-P energy: -0.743
tors. eta vs tors. theta energy: -9.037
Dist. restrs. and SS energy: 1.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 18
Temperature: 1.285714
Total energy: -136.753807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.753807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.109411 (E_RNA)
where:
Base-Base interactions energy: -80.246
where: short stacking energy: -41.310
Base-Backbone interact. energy: 0.451
local terms energy: -63.315182
where:
bonds (distance) C4'-P energy: -13.191
bonds (distance) P-C4' energy: -13.757
flat angles C4'-P-C4' energy: -16.711
flat angles P-C4'-P energy: -11.627
tors. eta vs tors. theta energy: -8.029
Dist. restrs. and SS energy: 6.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -139.776716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.776716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.695034 (E_RNA)
where:
Base-Base interactions energy: -94.501
where: short stacking energy: -31.569
Base-Backbone interact. energy: -0.926
local terms energy: -49.267960
where:
bonds (distance) C4'-P energy: -15.950
bonds (distance) P-C4' energy: -10.495
flat angles C4'-P-C4' energy: -17.342
flat angles P-C4'-P energy: -4.643
tors. eta vs tors. theta energy: -0.838
Dist. restrs. and SS energy: 4.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -265.915857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.915857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.847737 (E_RNA)
where:
Base-Base interactions energy: -178.889
where: short stacking energy: -65.135
Base-Backbone interact. energy: -0.712
local terms energy: -90.246828
where:
bonds (distance) C4'-P energy: -20.598
bonds (distance) P-C4' energy: -23.335
flat angles C4'-P-C4' energy: -16.740
flat angles P-C4'-P energy: -14.824
tors. eta vs tors. theta energy: -14.749
Dist. restrs. and SS energy: 3.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 19
Temperature: 0.964286
Total energy: -256.885976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.885976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.822577 (E_RNA)
where:
Base-Base interactions energy: -181.512
where: short stacking energy: -69.144
Base-Backbone interact. energy: -0.941
local terms energy: -80.370209
where:
bonds (distance) C4'-P energy: -22.888
bonds (distance) P-C4' energy: -15.390
flat angles C4'-P-C4' energy: -16.001
flat angles P-C4'-P energy: -11.512
tors. eta vs tors. theta energy: -14.579
Dist. restrs. and SS energy: 5.937 (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: 4
=====================================
Write number: 19
Temperature: 1.028571
Total energy: -246.022113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.022113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.165828 (E_RNA)
where:
Base-Base interactions energy: -175.588
where: short stacking energy: -54.097
Base-Backbone interact. energy: -0.812
local terms energy: -69.765368
where:
bonds (distance) C4'-P energy: -14.022
bonds (distance) P-C4' energy: -18.892
flat angles C4'-P-C4' energy: -16.911
flat angles P-C4'-P energy: -13.771
tors. eta vs tors. theta energy: -6.170
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 19
Temperature: 1.092857
Total energy: -202.069527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.069527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.814542 (E_RNA)
where:
Base-Base interactions energy: -135.948
where: short stacking energy: -50.363
Base-Backbone interact. energy: -0.555
local terms energy: -71.312157
where:
bonds (distance) C4'-P energy: -16.076
bonds (distance) P-C4' energy: -20.461
flat angles C4'-P-C4' energy: -18.752
flat angles P-C4'-P energy: -11.243
tors. eta vs tors. theta energy: -4.780
Dist. restrs. and SS energy: 5.745 (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: 1
=====================================
Write number: 19
Temperature: 1.157143
Total energy: -193.977431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.977431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.410803 (E_RNA)
where:
Base-Base interactions energy: -127.884
where: short stacking energy: -39.747
Base-Backbone interact. energy: -0.484
local terms energy: -69.043556
where:
bonds (distance) C4'-P energy: -19.803
bonds (distance) P-C4' energy: -21.577
flat angles C4'-P-C4' energy: -10.610
flat angles P-C4'-P energy: -12.711
tors. eta vs tors. theta energy: -4.343
Dist. restrs. and SS energy: 3.433 (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: 5
=====================================
Write number: 19
Temperature: 1.221429
Total energy: -201.402865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.402865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.111441 (E_RNA)
where:
Base-Base interactions energy: -147.632
where: short stacking energy: -55.620
Base-Backbone interact. energy: -0.330
local terms energy: -54.149887
where:
bonds (distance) C4'-P energy: -8.934
bonds (distance) P-C4' energy: -16.177
flat angles C4'-P-C4' energy: -12.837
flat angles P-C4'-P energy: -9.006
tors. eta vs tors. theta energy: -7.195
Dist. restrs. and SS energy: 0.709 (S_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: 19
Temperature: 1.285714
Total energy: -121.282456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.282456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.772367 (E_RNA)
where:
Base-Base interactions energy: -76.251
where: short stacking energy: -32.769
Base-Backbone interact. energy: -0.224
local terms energy: -57.297580
where:
bonds (distance) C4'-P energy: -18.673
bonds (distance) P-C4' energy: -16.048
flat angles C4'-P-C4' energy: -11.711
flat angles P-C4'-P energy: -10.254
tors. eta vs tors. theta energy: -0.611
Dist. restrs. and SS energy: 12.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -171.060240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.060240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.609411 (E_RNA)
where:
Base-Base interactions energy: -136.777
where: short stacking energy: -57.908
Base-Backbone interact. energy: -0.462
local terms energy: -44.370338
where:
bonds (distance) C4'-P energy: -10.914
bonds (distance) P-C4' energy: -14.217
flat angles C4'-P-C4' energy: -13.520
flat angles P-C4'-P energy: -2.501
tors. eta vs tors. theta energy: -3.218
Dist. restrs. and SS energy: 10.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -256.584192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.584192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.075375 (E_RNA)
where:
Base-Base interactions energy: -176.891
where: short stacking energy: -65.388
Base-Backbone interact. energy: -0.699
local terms energy: -85.485520
where:
bonds (distance) C4'-P energy: -22.899
bonds (distance) P-C4' energy: -14.438
flat angles C4'-P-C4' energy: -18.059
flat angles P-C4'-P energy: -18.103
tors. eta vs tors. theta energy: -11.986
Dist. restrs. and SS energy: 6.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 20
Temperature: 0.964286
Total energy: -255.699462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.699462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.919060 (E_RNA)
where:
Base-Base interactions energy: -186.977
where: short stacking energy: -64.983
Base-Backbone interact. energy: 1.746
local terms energy: -74.687360
where:
bonds (distance) C4'-P energy: -21.984
bonds (distance) P-C4' energy: -17.595
flat angles C4'-P-C4' energy: -17.576
flat angles P-C4'-P energy: -3.889
tors. eta vs tors. theta energy: -13.644
Dist. restrs. and SS energy: 4.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 20
Temperature: 1.028571
Total energy: -241.651638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.651638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.067224 (E_RNA)
where:
Base-Base interactions energy: -166.805
where: short stacking energy: -48.785
Base-Backbone interact. energy: -0.855
local terms energy: -74.407572
where:
bonds (distance) C4'-P energy: -17.973
bonds (distance) P-C4' energy: -22.141
flat angles C4'-P-C4' energy: -18.082
flat angles P-C4'-P energy: -10.459
tors. eta vs tors. theta energy: -5.752
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 20
Temperature: 1.092857
Total energy: -215.201759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.201759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.061537 (E_RNA)
where:
Base-Base interactions energy: -147.930
where: short stacking energy: -55.313
Base-Backbone interact. energy: 0.831
local terms energy: -72.963061
where:
bonds (distance) C4'-P energy: -16.768
bonds (distance) P-C4' energy: -21.624
flat angles C4'-P-C4' energy: -18.205
flat angles P-C4'-P energy: -11.536
tors. eta vs tors. theta energy: -4.830
Dist. restrs. and SS energy: 4.860 (S_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: 20
Temperature: 1.157143
Total energy: -212.897117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.897117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.821480 (E_RNA)
where:
Base-Base interactions energy: -139.318
where: short stacking energy: -53.492
Base-Backbone interact. energy: -1.706
local terms energy: -72.797907
where:
bonds (distance) C4'-P energy: -19.308
bonds (distance) P-C4' energy: -17.186
flat angles C4'-P-C4' energy: -18.250
flat angles P-C4'-P energy: -11.253
tors. eta vs tors. theta energy: -6.801
Dist. restrs. and SS energy: 0.924 (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: 1
=====================================
Write number: 20
Temperature: 1.221429
Total energy: -186.137856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.137856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.336478 (E_RNA)
where:
Base-Base interactions energy: -117.012
where: short stacking energy: -45.358
Base-Backbone interact. energy: -0.714
local terms energy: -73.610566
where:
bonds (distance) C4'-P energy: -18.428
bonds (distance) P-C4' energy: -19.552
flat angles C4'-P-C4' energy: -14.752
flat angles P-C4'-P energy: -12.444
tors. eta vs tors. theta energy: -8.435
Dist. restrs. and SS energy: 5.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 20
Temperature: 1.285714
Total energy: -205.753774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.753774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.852857 (E_RNA)
where:
Base-Base interactions energy: -138.831
where: short stacking energy: -63.649
Base-Backbone interact. energy: -0.811
local terms energy: -70.211395
where:
bonds (distance) C4'-P energy: -21.665
bonds (distance) P-C4' energy: -13.039
flat angles C4'-P-C4' energy: -19.404
flat angles P-C4'-P energy: -5.981
tors. eta vs tors. theta energy: -10.122
Dist. restrs. and SS energy: 4.099 (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: 6
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -117.264423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.264423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.482951 (E_RNA)
where:
Base-Base interactions energy: -62.374
where: short stacking energy: -24.561
Base-Backbone interact. energy: -0.951
local terms energy: -61.158276
where:
bonds (distance) C4'-P energy: -16.366
bonds (distance) P-C4' energy: -17.550
flat angles C4'-P-C4' energy: -15.139
flat angles P-C4'-P energy: -12.357
tors. eta vs tors. theta energy: 0.254
Dist. restrs. and SS energy: 7.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -254.155694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.155694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.287825 (E_RNA)
where:
Base-Base interactions energy: -166.241
where: short stacking energy: -62.171
Base-Backbone interact. energy: -0.549
local terms energy: -93.497396
where:
bonds (distance) C4'-P energy: -19.985
bonds (distance) P-C4' energy: -21.595
flat angles C4'-P-C4' energy: -19.728
flat angles P-C4'-P energy: -15.085
tors. eta vs tors. theta energy: -17.105
Dist. restrs. and SS energy: 6.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 21
Temperature: 0.964286
Total energy: -253.334390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.334390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.442044 (E_RNA)
where:
Base-Base interactions energy: -175.479
where: short stacking energy: -64.269
Base-Backbone interact. energy: -1.029
local terms energy: -82.933642
where:
bonds (distance) C4'-P energy: -18.830
bonds (distance) P-C4' energy: -17.118
flat angles C4'-P-C4' energy: -19.919
flat angles P-C4'-P energy: -13.901
tors. eta vs tors. theta energy: -13.166
Dist. restrs. and SS energy: 6.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 21
Temperature: 1.028571
Total energy: -248.724821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.724821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.398153 (E_RNA)
where:
Base-Base interactions energy: -184.243
where: short stacking energy: -70.272
Base-Backbone interact. energy: -0.400
local terms energy: -64.755450
where:
bonds (distance) C4'-P energy: -16.084
bonds (distance) P-C4' energy: -14.443
flat angles C4'-P-C4' energy: -8.872
flat angles P-C4'-P energy: -12.939
tors. eta vs tors. theta energy: -12.417
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 21
Temperature: 1.092857
Total energy: -222.112717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.112717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.563559 (E_RNA)
where:
Base-Base interactions energy: -143.027
where: short stacking energy: -55.551
Base-Backbone interact. energy: -1.081
local terms energy: -79.455628
where:
bonds (distance) C4'-P energy: -19.898
bonds (distance) P-C4' energy: -16.332
flat angles C4'-P-C4' energy: -19.167
flat angles P-C4'-P energy: -12.133
tors. eta vs tors. theta energy: -11.926
Dist. restrs. and SS energy: 1.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 21
Temperature: 1.157143
Total energy: -210.337660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.337660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.487346 (E_RNA)
where:
Base-Base interactions energy: -158.722
where: short stacking energy: -58.108
Base-Backbone interact. energy: 0.357
local terms energy: -56.122724
where:
bonds (distance) C4'-P energy: -18.499
bonds (distance) P-C4' energy: -13.630
flat angles C4'-P-C4' energy: -11.062
flat angles P-C4'-P energy: -8.848
tors. eta vs tors. theta energy: -4.082
Dist. restrs. and SS energy: 4.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 21
Temperature: 1.221429
Total energy: -201.395164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.395164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.338767 (E_RNA)
where:
Base-Base interactions energy: -144.135
where: short stacking energy: -62.327
Base-Backbone interact. energy: -0.325
local terms energy: -61.878940
where:
bonds (distance) C4'-P energy: -16.046
bonds (distance) P-C4' energy: -14.504
flat angles C4'-P-C4' energy: -16.874
flat angles P-C4'-P energy: -5.945
tors. eta vs tors. theta energy: -8.509
Dist. restrs. and SS energy: 4.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 21
Temperature: 1.285714
Total energy: -174.653971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.653971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.056685 (E_RNA)
where:
Base-Base interactions energy: -114.520
where: short stacking energy: -44.617
Base-Backbone interact. energy: -0.694
local terms energy: -64.842470
where:
bonds (distance) C4'-P energy: -10.160
bonds (distance) P-C4' energy: -19.954
flat angles C4'-P-C4' energy: -17.767
flat angles P-C4'-P energy: -10.411
tors. eta vs tors. theta energy: -6.551
Dist. restrs. and SS energy: 5.403 (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: 21
Temperature: 1.350000
Total energy: -107.580084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.580084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.726590 (E_RNA)
where:
Base-Base interactions energy: -60.763
where: short stacking energy: -23.028
Base-Backbone interact. energy: -1.505
local terms energy: -51.459319
where:
bonds (distance) C4'-P energy: -13.410
bonds (distance) P-C4' energy: -17.300
flat angles C4'-P-C4' energy: -13.553
flat angles P-C4'-P energy: -10.480
tors. eta vs tors. theta energy: 3.284
Dist. restrs. and SS energy: 6.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -253.765496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.765496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.963721 (E_RNA)
where:
Base-Base interactions energy: -187.141
where: short stacking energy: -64.641
Base-Backbone interact. energy: -1.082
local terms energy: -72.740569
where:
bonds (distance) C4'-P energy: -20.192
bonds (distance) P-C4' energy: -15.455
flat angles C4'-P-C4' energy: -17.668
flat angles P-C4'-P energy: -13.944
tors. eta vs tors. theta energy: -5.482
Dist. restrs. and SS energy: 7.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 22
Temperature: 0.964286
Total energy: -248.362736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.362736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.365789 (E_RNA)
where:
Base-Base interactions energy: -176.426
where: short stacking energy: -65.498
Base-Backbone interact. energy: -1.575
local terms energy: -75.365256
where:
bonds (distance) C4'-P energy: -19.375
bonds (distance) P-C4' energy: -19.967
flat angles C4'-P-C4' energy: -12.509
flat angles P-C4'-P energy: -12.709
tors. eta vs tors. theta energy: -10.805
Dist. restrs. and SS energy: 5.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 22
Temperature: 1.028571
Total energy: -246.299199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.299199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.405335 (E_RNA)
where:
Base-Base interactions energy: -175.844
where: short stacking energy: -64.549
Base-Backbone interact. energy: -0.558
local terms energy: -70.003413
where:
bonds (distance) C4'-P energy: -18.713
bonds (distance) P-C4' energy: -23.045
flat angles C4'-P-C4' energy: -11.749
flat angles P-C4'-P energy: -8.772
tors. eta vs tors. theta energy: -7.724
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 22
Temperature: 1.092857
Total energy: -216.557954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.557954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.257728 (E_RNA)
where:
Base-Base interactions energy: -144.193
where: short stacking energy: -52.663
Base-Backbone interact. energy: -1.559
local terms energy: -71.505971
where:
bonds (distance) C4'-P energy: -18.019
bonds (distance) P-C4' energy: -18.258
flat angles C4'-P-C4' energy: -14.780
flat angles P-C4'-P energy: -9.966
tors. eta vs tors. theta energy: -10.483
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 22
Temperature: 1.157143
Total energy: -229.950218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.950218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.486531 (E_RNA)
where:
Base-Base interactions energy: -167.751
where: short stacking energy: -69.413
Base-Backbone interact. energy: 0.172
local terms energy: -64.907866
where:
bonds (distance) C4'-P energy: -14.239
bonds (distance) P-C4' energy: -14.482
flat angles C4'-P-C4' energy: -14.218
flat angles P-C4'-P energy: -11.853
tors. eta vs tors. theta energy: -10.116
Dist. restrs. and SS energy: 2.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 22
Temperature: 1.221429
Total energy: -202.817709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.817709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.173987 (E_RNA)
where:
Base-Base interactions energy: -146.571
where: short stacking energy: -57.503
Base-Backbone interact. energy: -0.676
local terms energy: -64.927068
where:
bonds (distance) C4'-P energy: -16.994
bonds (distance) P-C4' energy: -17.521
flat angles C4'-P-C4' energy: -13.832
flat angles P-C4'-P energy: -8.226
tors. eta vs tors. theta energy: -8.354
Dist. restrs. and SS energy: 9.356 (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: 1
=====================================
Write number: 22
Temperature: 1.285714
Total energy: -187.260521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.260521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.959297 (E_RNA)
where:
Base-Base interactions energy: -127.759
where: short stacking energy: -49.785
Base-Backbone interact. energy: -1.077
local terms energy: -61.123619
where:
bonds (distance) C4'-P energy: -7.970
bonds (distance) P-C4' energy: -16.543
flat angles C4'-P-C4' energy: -20.976
flat angles P-C4'-P energy: -7.382
tors. eta vs tors. theta energy: -8.253
Dist. restrs. and SS energy: 2.699 (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: 6
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -111.500793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.500793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.542661 (E_RNA)
where:
Base-Base interactions energy: -76.830
where: short stacking energy: -25.379
Base-Backbone interact. energy: -0.808
local terms energy: -41.904614
where:
bonds (distance) C4'-P energy: -16.561
bonds (distance) P-C4' energy: -19.149
flat angles C4'-P-C4' energy: -12.772
flat angles P-C4'-P energy: 0.081
tors. eta vs tors. theta energy: 6.496
Dist. restrs. and SS energy: 8.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -260.851867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.851867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.788557 (E_RNA)
where:
Base-Base interactions energy: -184.375
where: short stacking energy: -61.624
Base-Backbone interact. energy: -0.498
local terms energy: -80.915682
where:
bonds (distance) C4'-P energy: -17.516
bonds (distance) P-C4' energy: -17.241
flat angles C4'-P-C4' energy: -19.434
flat angles P-C4'-P energy: -12.419
tors. eta vs tors. theta energy: -14.306
Dist. restrs. and SS energy: 4.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 23
Temperature: 0.964286
Total energy: -257.184859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.184859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.760680 (E_RNA)
where:
Base-Base interactions energy: -188.023
where: short stacking energy: -70.493
Base-Backbone interact. energy: -0.335
local terms energy: -75.402297
where:
bonds (distance) C4'-P energy: -14.732
bonds (distance) P-C4' energy: -18.465
flat angles C4'-P-C4' energy: -17.088
flat angles P-C4'-P energy: -13.363
tors. eta vs tors. theta energy: -11.755
Dist. restrs. and SS energy: 6.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 23
Temperature: 1.028571
Total energy: -239.887877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.887877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.862062 (E_RNA)
where:
Base-Base interactions energy: -174.635
where: short stacking energy: -71.594
Base-Backbone interact. energy: -0.787
local terms energy: -69.439833
where:
bonds (distance) C4'-P energy: -9.518
bonds (distance) P-C4' energy: -22.620
flat angles C4'-P-C4' energy: -15.580
flat angles P-C4'-P energy: -10.419
tors. eta vs tors. theta energy: -11.304
Dist. restrs. and SS energy: 4.974 (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: 8
=====================================
Write number: 23
Temperature: 1.092857
Total energy: -232.435236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.435236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.806070 (E_RNA)
where:
Base-Base interactions energy: -174.733
where: short stacking energy: -73.469
Base-Backbone interact. energy: 0.262
local terms energy: -60.335265
where:
bonds (distance) C4'-P energy: -9.147
bonds (distance) P-C4' energy: -18.840
flat angles C4'-P-C4' energy: -12.488
flat angles P-C4'-P energy: -5.826
tors. eta vs tors. theta energy: -14.034
Dist. restrs. and SS energy: 2.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 23
Temperature: 1.157143
Total energy: -205.998479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.998479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.593889 (E_RNA)
where:
Base-Base interactions energy: -144.908
where: short stacking energy: -56.683
Base-Backbone interact. energy: -0.242
local terms energy: -61.443256
where:
bonds (distance) C4'-P energy: -6.635
bonds (distance) P-C4' energy: -18.145
flat angles C4'-P-C4' energy: -15.990
flat angles P-C4'-P energy: -12.848
tors. eta vs tors. theta energy: -7.824
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 23
Temperature: 1.221429
Total energy: -190.237070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.237070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.520897 (E_RNA)
where:
Base-Base interactions energy: -128.846
where: short stacking energy: -43.417
Base-Backbone interact. energy: 0.011
local terms energy: -65.686120
where:
bonds (distance) C4'-P energy: -15.481
bonds (distance) P-C4' energy: -15.990
flat angles C4'-P-C4' energy: -16.616
flat angles P-C4'-P energy: -9.667
tors. eta vs tors. theta energy: -7.932
Dist. restrs. and SS energy: 4.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 23
Temperature: 1.285714
Total energy: -194.393890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.393890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.171756 (E_RNA)
where:
Base-Base interactions energy: -127.613
where: short stacking energy: -60.961
Base-Backbone interact. energy: 1.157
local terms energy: -74.716067
where:
bonds (distance) C4'-P energy: -17.141
bonds (distance) P-C4' energy: -18.304
flat angles C4'-P-C4' energy: -18.582
flat angles P-C4'-P energy: -13.961
tors. eta vs tors. theta energy: -6.728
Dist. restrs. and SS energy: 6.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -94.605917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.605917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.554588 (E_RNA)
where:
Base-Base interactions energy: -62.395
where: short stacking energy: -36.390
Base-Backbone interact. energy: -0.090
local terms energy: -51.069124
where:
bonds (distance) C4'-P energy: -20.647
bonds (distance) P-C4' energy: -11.770
flat angles C4'-P-C4' energy: -11.277
flat angles P-C4'-P energy: -12.556
tors. eta vs tors. theta energy: 5.180
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: 1, replica: 2
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -273.348732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.348732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.878147 (E_RNA)
where:
Base-Base interactions energy: -198.380
where: short stacking energy: -74.056
Base-Backbone interact. energy: 0.972
local terms energy: -80.469430
where:
bonds (distance) C4'-P energy: -21.698
bonds (distance) P-C4' energy: -19.908
flat angles C4'-P-C4' energy: -13.197
flat angles P-C4'-P energy: -12.793
tors. eta vs tors. theta energy: -12.873
Dist. restrs. and SS energy: 4.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 24
Temperature: 0.964286
Total energy: -257.876499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.876499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.696652 (E_RNA)
where:
Base-Base interactions energy: -181.320
where: short stacking energy: -66.877
Base-Backbone interact. energy: -0.192
local terms energy: -81.184528
where:
bonds (distance) C4'-P energy: -20.929
bonds (distance) P-C4' energy: -20.412
flat angles C4'-P-C4' energy: -14.366
flat angles P-C4'-P energy: -10.657
tors. eta vs tors. theta energy: -14.821
Dist. restrs. and SS energy: 4.820 (S_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: 24
Temperature: 1.028571
Total energy: -244.268203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.268203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.188246 (E_RNA)
where:
Base-Base interactions energy: -168.652
where: short stacking energy: -69.130
Base-Backbone interact. energy: -1.420
local terms energy: -76.116236
where:
bonds (distance) C4'-P energy: -18.888
bonds (distance) P-C4' energy: -17.385
flat angles C4'-P-C4' energy: -16.450
flat angles P-C4'-P energy: -10.064
tors. eta vs tors. theta energy: -13.329
Dist. restrs. and SS energy: 1.920 (S_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: 24
Temperature: 1.092857
Total energy: -233.524375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.524375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.866277 (E_RNA)
where:
Base-Base interactions energy: -156.837
where: short stacking energy: -63.632
Base-Backbone interact. energy: -0.821
local terms energy: -80.208586
where:
bonds (distance) C4'-P energy: -21.918
bonds (distance) P-C4' energy: -18.376
flat angles C4'-P-C4' energy: -14.100
flat angles P-C4'-P energy: -15.498
tors. eta vs tors. theta energy: -10.316
Dist. restrs. and SS energy: 4.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 24
Temperature: 1.157143
Total energy: -217.046375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.046375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.678848 (E_RNA)
where:
Base-Base interactions energy: -159.560
where: short stacking energy: -59.025
Base-Backbone interact. energy: -0.488
local terms energy: -57.630593
where:
bonds (distance) C4'-P energy: -9.837
bonds (distance) P-C4' energy: -14.511
flat angles C4'-P-C4' energy: -15.706
flat angles P-C4'-P energy: -10.914
tors. eta vs tors. theta energy: -6.662
Dist. restrs. and SS energy: 0.632 (S_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: 24
Temperature: 1.221429
Total energy: -177.218632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.218632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.104800 (E_RNA)
where:
Base-Base interactions energy: -108.450
where: short stacking energy: -44.903
Base-Backbone interact. energy: -0.082
local terms energy: -70.572838
where:
bonds (distance) C4'-P energy: -19.045
bonds (distance) P-C4' energy: -12.652
flat angles C4'-P-C4' energy: -14.575
flat angles P-C4'-P energy: -9.655
tors. eta vs tors. theta energy: -14.646
Dist. restrs. and SS energy: 1.886 (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: 3
=====================================
Write number: 24
Temperature: 1.285714
Total energy: -189.584537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.584537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.910127 (E_RNA)
where:
Base-Base interactions energy: -127.264
where: short stacking energy: -47.910
Base-Backbone interact. energy: 0.162
local terms energy: -68.808091
where:
bonds (distance) C4'-P energy: -17.373
bonds (distance) P-C4' energy: -16.504
flat angles C4'-P-C4' energy: -16.583
flat angles P-C4'-P energy: -10.336
tors. eta vs tors. theta energy: -8.012
Dist. restrs. and SS energy: 6.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -97.835426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.835426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.692112 (E_RNA)
where:
Base-Base interactions energy: -46.961
where: short stacking energy: -26.387
Base-Backbone interact. energy: 0.645
local terms energy: -62.376726
where:
bonds (distance) C4'-P energy: -20.018
bonds (distance) P-C4' energy: -20.780
flat angles C4'-P-C4' energy: -12.793
flat angles P-C4'-P energy: -10.998
tors. eta vs tors. theta energy: 2.213
Dist. restrs. and SS energy: 10.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -273.656339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.656339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.218995 (E_RNA)
where:
Base-Base interactions energy: -199.181
where: short stacking energy: -78.157
Base-Backbone interact. energy: -0.610
local terms energy: -81.427293
where:
bonds (distance) C4'-P energy: -20.515
bonds (distance) P-C4' energy: -16.680
flat angles C4'-P-C4' energy: -19.088
flat angles P-C4'-P energy: -13.856
tors. eta vs tors. theta energy: -11.288
Dist. restrs. and SS energy: 7.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 25
Temperature: 0.964286
Total energy: -270.757903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.757903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.317316 (E_RNA)
where:
Base-Base interactions energy: -187.073
where: short stacking energy: -71.028
Base-Backbone interact. energy: -0.354
local terms energy: -85.890056
where:
bonds (distance) C4'-P energy: -19.242
bonds (distance) P-C4' energy: -19.237
flat angles C4'-P-C4' energy: -18.390
flat angles P-C4'-P energy: -12.990
tors. eta vs tors. theta energy: -16.031
Dist. restrs. and SS energy: 2.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 25
Temperature: 1.028571
Total energy: -232.993938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.993938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.743688 (E_RNA)
where:
Base-Base interactions energy: -156.046
where: short stacking energy: -57.201
Base-Backbone interact. energy: 0.781
local terms energy: -79.478411
where:
bonds (distance) C4'-P energy: -17.997
bonds (distance) P-C4' energy: -22.130
flat angles C4'-P-C4' energy: -16.685
flat angles P-C4'-P energy: -13.006
tors. eta vs tors. theta energy: -9.660
Dist. restrs. and SS energy: 1.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 25
Temperature: 1.092857
Total energy: -231.623178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.623178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.856440 (E_RNA)
where:
Base-Base interactions energy: -166.033
where: short stacking energy: -63.466
Base-Backbone interact. energy: -0.431
local terms energy: -70.392784
where:
bonds (distance) C4'-P energy: -21.992
bonds (distance) P-C4' energy: -15.897
flat angles C4'-P-C4' energy: -8.750
flat angles P-C4'-P energy: -13.133
tors. eta vs tors. theta energy: -10.621
Dist. restrs. and SS energy: 5.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 25
Temperature: 1.157143
Total energy: -201.955015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.955015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.086531 (E_RNA)
where:
Base-Base interactions energy: -148.113
where: short stacking energy: -53.446
Base-Backbone interact. energy: -0.566
local terms energy: -53.406585
where:
bonds (distance) C4'-P energy: -14.912
bonds (distance) P-C4' energy: -15.091
flat angles C4'-P-C4' energy: -11.365
flat angles P-C4'-P energy: -6.835
tors. eta vs tors. theta energy: -5.202
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 25
Temperature: 1.221429
Total energy: -176.162039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.162039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.898272 (E_RNA)
where:
Base-Base interactions energy: -121.125
where: short stacking energy: -43.919
Base-Backbone interact. energy: -1.741
local terms energy: -63.032658
where:
bonds (distance) C4'-P energy: -14.865
bonds (distance) P-C4' energy: -19.195
flat angles C4'-P-C4' energy: -17.141
flat angles P-C4'-P energy: -8.238
tors. eta vs tors. theta energy: -3.594
Dist. restrs. and SS energy: 9.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 25
Temperature: 1.285714
Total energy: -168.857566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.857566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.591424 (E_RNA)
where:
Base-Base interactions energy: -106.908
where: short stacking energy: -51.052
Base-Backbone interact. energy: -0.720
local terms energy: -64.963740
where:
bonds (distance) C4'-P energy: -14.385
bonds (distance) P-C4' energy: -15.837
flat angles C4'-P-C4' energy: -15.638
flat angles P-C4'-P energy: -8.890
tors. eta vs tors. theta energy: -10.214
Dist. restrs. and SS energy: 3.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -93.228953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.228953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.556005 (E_RNA)
where:
Base-Base interactions energy: -52.893
where: short stacking energy: -32.553
Base-Backbone interact. energy: -0.610
local terms energy: -59.053343
where:
bonds (distance) C4'-P energy: -14.280
bonds (distance) P-C4' energy: -22.626
flat angles C4'-P-C4' energy: -10.060
flat angles P-C4'-P energy: -10.611
tors. eta vs tors. theta energy: -1.477
Dist. restrs. and SS energy: 19.327 (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: 2
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -265.009648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.009648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.565335 (E_RNA)
where:
Base-Base interactions energy: -193.883
where: short stacking energy: -68.645
Base-Backbone interact. energy: -0.681
local terms energy: -81.001357
where:
bonds (distance) C4'-P energy: -14.333
bonds (distance) P-C4' energy: -23.090
flat angles C4'-P-C4' energy: -19.361
flat angles P-C4'-P energy: -13.886
tors. eta vs tors. theta energy: -10.332
Dist. restrs. and SS energy: 10.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 26
Temperature: 0.964286
Total energy: -265.906392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.906392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.556050 (E_RNA)
where:
Base-Base interactions energy: -185.501
where: short stacking energy: -66.624
Base-Backbone interact. energy: -0.231
local terms energy: -83.824885
where:
bonds (distance) C4'-P energy: -17.996
bonds (distance) P-C4' energy: -20.566
flat angles C4'-P-C4' energy: -16.684
flat angles P-C4'-P energy: -13.826
tors. eta vs tors. theta energy: -14.753
Dist. restrs. and SS energy: 3.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 26
Temperature: 1.028571
Total energy: -220.123768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.123768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.307000 (E_RNA)
where:
Base-Base interactions energy: -150.906
where: short stacking energy: -59.191
Base-Backbone interact. energy: 1.020
local terms energy: -72.420426
where:
bonds (distance) C4'-P energy: -13.933
bonds (distance) P-C4' energy: -17.974
flat angles C4'-P-C4' energy: -16.187
flat angles P-C4'-P energy: -14.827
tors. eta vs tors. theta energy: -9.499
Dist. restrs. and SS energy: 2.183 (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: 7
=====================================
Write number: 26
Temperature: 1.092857
Total energy: -237.433566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.433566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.735149 (E_RNA)
where:
Base-Base interactions energy: -195.497
where: short stacking energy: -72.797
Base-Backbone interact. energy: -0.291
local terms energy: -46.947863
where:
bonds (distance) C4'-P energy: -10.744
bonds (distance) P-C4' energy: -9.416
flat angles C4'-P-C4' energy: -5.366
flat angles P-C4'-P energy: -10.305
tors. eta vs tors. theta energy: -11.117
Dist. restrs. and SS energy: 5.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 26
Temperature: 1.157143
Total energy: -231.079057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.079057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.616386 (E_RNA)
where:
Base-Base interactions energy: -169.695
where: short stacking energy: -59.869
Base-Backbone interact. energy: 0.149
local terms energy: -62.070246
where:
bonds (distance) C4'-P energy: -11.137
bonds (distance) P-C4' energy: -18.793
flat angles C4'-P-C4' energy: -17.609
flat angles P-C4'-P energy: -6.986
tors. eta vs tors. theta energy: -7.545
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 26
Temperature: 1.221429
Total energy: -208.975854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.975854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.816533 (E_RNA)
where:
Base-Base interactions energy: -143.809
where: short stacking energy: -58.289
Base-Backbone interact. energy: 1.776
local terms energy: -73.783434
where:
bonds (distance) C4'-P energy: -14.620
bonds (distance) P-C4' energy: -17.843
flat angles C4'-P-C4' energy: -18.599
flat angles P-C4'-P energy: -15.174
tors. eta vs tors. theta energy: -7.547
Dist. restrs. and SS energy: 6.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 26
Temperature: 1.285714
Total energy: -188.632056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.632056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.173641 (E_RNA)
where:
Base-Base interactions energy: -137.509
where: short stacking energy: -49.372
Base-Backbone interact. energy: -1.545
local terms energy: -54.119372
where:
bonds (distance) C4'-P energy: -18.370
bonds (distance) P-C4' energy: -15.896
flat angles C4'-P-C4' energy: -11.797
flat angles P-C4'-P energy: -2.108
tors. eta vs tors. theta energy: -5.949
Dist. restrs. and SS energy: 4.542 (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: 26
Temperature: 1.350000
Total energy: -93.909788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.909788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.425841 (E_RNA)
where:
Base-Base interactions energy: -64.656
where: short stacking energy: -23.523
Base-Backbone interact. energy: -0.824
local terms energy: -42.945793
where:
bonds (distance) C4'-P energy: -11.514
bonds (distance) P-C4' energy: -16.886
flat angles C4'-P-C4' energy: -12.787
flat angles P-C4'-P energy: -7.320
tors. eta vs tors. theta energy: 5.560
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: 1, replica: 2
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -275.775564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.775564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.495257 (E_RNA)
where:
Base-Base interactions energy: -195.491
where: short stacking energy: -72.737
Base-Backbone interact. energy: -0.682
local terms energy: -83.322426
where:
bonds (distance) C4'-P energy: -16.549
bonds (distance) P-C4' energy: -19.449
flat angles C4'-P-C4' energy: -21.121
flat angles P-C4'-P energy: -15.999
tors. eta vs tors. theta energy: -10.205
Dist. restrs. and SS energy: 3.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 27
Temperature: 0.964286
Total energy: -270.731909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.731909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.116035 (E_RNA)
where:
Base-Base interactions energy: -186.446
where: short stacking energy: -75.247
Base-Backbone interact. energy: 0.521
local terms energy: -85.191873
where:
bonds (distance) C4'-P energy: -16.416
bonds (distance) P-C4' energy: -21.868
flat angles C4'-P-C4' energy: -18.104
flat angles P-C4'-P energy: -14.316
tors. eta vs tors. theta energy: -14.488
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 27
Temperature: 1.028571
Total energy: -221.045866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.045866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.638505 (E_RNA)
where:
Base-Base interactions energy: -143.056
where: short stacking energy: -58.306
Base-Backbone interact. energy: -0.524
local terms energy: -80.057729
where:
bonds (distance) C4'-P energy: -16.798
bonds (distance) P-C4' energy: -21.374
flat angles C4'-P-C4' energy: -20.840
flat angles P-C4'-P energy: -17.820
tors. eta vs tors. theta energy: -3.226
Dist. restrs. and SS energy: 2.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 27
Temperature: 1.092857
Total energy: -260.425210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.425210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.077650 (E_RNA)
where:
Base-Base interactions energy: -191.822
where: short stacking energy: -70.871
Base-Backbone interact. energy: -1.093
local terms energy: -73.162862
where:
bonds (distance) C4'-P energy: -13.981
bonds (distance) P-C4' energy: -18.145
flat angles C4'-P-C4' energy: -15.823
flat angles P-C4'-P energy: -10.742
tors. eta vs tors. theta energy: -14.472
Dist. restrs. and SS energy: 5.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 27
Temperature: 1.157143
Total energy: -228.816885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.816885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.771244 (E_RNA)
where:
Base-Base interactions energy: -164.002
where: short stacking energy: -62.533
Base-Backbone interact. energy: -1.042
local terms energy: -64.727904
where:
bonds (distance) C4'-P energy: -15.593
bonds (distance) P-C4' energy: -15.873
flat angles C4'-P-C4' energy: -19.848
flat angles P-C4'-P energy: -7.403
tors. eta vs tors. theta energy: -6.011
Dist. restrs. and SS energy: 0.954 (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: 3
=====================================
Write number: 27
Temperature: 1.221429
Total energy: -221.018379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.018379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.115676 (E_RNA)
where:
Base-Base interactions energy: -153.912
where: short stacking energy: -66.928
Base-Backbone interact. energy: -0.686
local terms energy: -72.517471
where:
bonds (distance) C4'-P energy: -17.373
bonds (distance) P-C4' energy: -19.907
flat angles C4'-P-C4' energy: -17.434
flat angles P-C4'-P energy: -12.182
tors. eta vs tors. theta energy: -5.621
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)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 27
Temperature: 1.285714
Total energy: -178.491474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.491474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.913108 (E_RNA)
where:
Base-Base interactions energy: -121.174
where: short stacking energy: -44.142
Base-Backbone interact. energy: -0.222
local terms energy: -64.517228
where:
bonds (distance) C4'-P energy: -18.693
bonds (distance) P-C4' energy: -22.124
flat angles C4'-P-C4' energy: -17.282
flat angles P-C4'-P energy: -3.209
tors. eta vs tors. theta energy: -3.209
Dist. restrs. and SS energy: 7.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -92.469005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.469005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.211227 (E_RNA)
where:
Base-Base interactions energy: -53.026
where: short stacking energy: -25.640
Base-Backbone interact. energy: -1.014
local terms energy: -56.171183
where:
bonds (distance) C4'-P energy: -16.019
bonds (distance) P-C4' energy: -18.870
flat angles C4'-P-C4' energy: -12.607
flat angles P-C4'-P energy: -13.376
tors. eta vs tors. theta energy: 4.700
Dist. restrs. and SS energy: 17.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -267.630902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.630902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.424582 (E_RNA)
where:
Base-Base interactions energy: -188.905
where: short stacking energy: -70.521
Base-Backbone interact. energy: 0.001
local terms energy: -79.520367
where:
bonds (distance) C4'-P energy: -18.325
bonds (distance) P-C4' energy: -16.151
flat angles C4'-P-C4' energy: -19.091
flat angles P-C4'-P energy: -16.220
tors. eta vs tors. theta energy: -9.734
Dist. restrs. and SS energy: 0.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 28
Temperature: 0.964286
Total energy: -277.063269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.063269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.887475 (E_RNA)
where:
Base-Base interactions energy: -196.786
where: short stacking energy: -76.760
Base-Backbone interact. energy: -0.772
local terms energy: -82.328744
where:
bonds (distance) C4'-P energy: -16.651
bonds (distance) P-C4' energy: -21.834
flat angles C4'-P-C4' energy: -22.266
flat angles P-C4'-P energy: -9.749
tors. eta vs tors. theta energy: -11.829
Dist. restrs. and SS energy: 2.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 28
Temperature: 1.028571
Total energy: -247.206834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.206834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.322757 (E_RNA)
where:
Base-Base interactions energy: -181.691
where: short stacking energy: -69.641
Base-Backbone interact. energy: -0.746
local terms energy: -70.886289
where:
bonds (distance) C4'-P energy: -20.902
bonds (distance) P-C4' energy: -15.946
flat angles C4'-P-C4' energy: -7.345
flat angles P-C4'-P energy: -8.859
tors. eta vs tors. theta energy: -17.833
Dist. restrs. and SS energy: 6.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 28
Temperature: 1.092857
Total energy: -209.694851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.694851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.180420 (E_RNA)
where:
Base-Base interactions energy: -143.570
where: short stacking energy: -50.160
Base-Backbone interact. energy: -0.484
local terms energy: -67.125985
where:
bonds (distance) C4'-P energy: -15.650
bonds (distance) P-C4' energy: -23.434
flat angles C4'-P-C4' energy: -18.486
flat angles P-C4'-P energy: -4.688
tors. eta vs tors. theta energy: -4.869
Dist. restrs. and SS energy: 1.486 (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: 5
=====================================
Write number: 28
Temperature: 1.157143
Total energy: -225.684296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.684296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.972868 (E_RNA)
where:
Base-Base interactions energy: -156.865
where: short stacking energy: -59.385
Base-Backbone interact. energy: -1.065
local terms energy: -69.043104
where:
bonds (distance) C4'-P energy: -20.064
bonds (distance) P-C4' energy: -20.398
flat angles C4'-P-C4' energy: -9.174
flat angles P-C4'-P energy: -11.460
tors. eta vs tors. theta energy: -7.948
Dist. restrs. and SS energy: 1.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 28
Temperature: 1.221429
Total energy: -213.109297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.109297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.638133 (E_RNA)
where:
Base-Base interactions energy: -153.727
where: short stacking energy: -63.324
Base-Backbone interact. energy: -0.729
local terms energy: -65.181615
where:
bonds (distance) C4'-P energy: -8.578
bonds (distance) P-C4' energy: -19.508
flat angles C4'-P-C4' energy: -13.629
flat angles P-C4'-P energy: -13.952
tors. eta vs tors. theta energy: -9.514
Dist. restrs. and SS energy: 6.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 28
Temperature: 1.285714
Total energy: -192.542904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.542904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.702335 (E_RNA)
where:
Base-Base interactions energy: -131.618
where: short stacking energy: -42.922
Base-Backbone interact. energy: 1.095
local terms energy: -63.178774
where:
bonds (distance) C4'-P energy: -13.354
bonds (distance) P-C4' energy: -15.721
flat angles C4'-P-C4' energy: -14.491
flat angles P-C4'-P energy: -11.500
tors. eta vs tors. theta energy: -8.112
Dist. restrs. and SS energy: 1.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -102.066398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.066398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.278131 (E_RNA)
where:
Base-Base interactions energy: -69.692
where: short stacking energy: -25.112
Base-Backbone interact. energy: 0.088
local terms energy: -46.673646
where:
bonds (distance) C4'-P energy: -16.188
bonds (distance) P-C4' energy: -12.854
flat angles C4'-P-C4' energy: -14.870
flat angles P-C4'-P energy: -4.430
tors. eta vs tors. theta energy: 1.669
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: 1, replica: 4
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -294.668978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.668978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.668978 (E_RNA)
where:
Base-Base interactions energy: -217.446
where: short stacking energy: -70.929
Base-Backbone interact. energy: -1.330
local terms energy: -75.893018
where:
bonds (distance) C4'-P energy: -18.076
bonds (distance) P-C4' energy: -18.396
flat angles C4'-P-C4' energy: -14.526
flat angles P-C4'-P energy: -14.751
tors. eta vs tors. theta energy: -10.145
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 29
Temperature: 0.964286
Total energy: -273.836231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.836231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.662843 (E_RNA)
where:
Base-Base interactions energy: -198.100
where: short stacking energy: -80.734
Base-Backbone interact. energy: 0.062
local terms energy: -79.624662
where:
bonds (distance) C4'-P energy: -19.720
bonds (distance) P-C4' energy: -12.747
flat angles C4'-P-C4' energy: -20.228
flat angles P-C4'-P energy: -9.191
tors. eta vs tors. theta energy: -17.738
Dist. restrs. and SS energy: 3.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 29
Temperature: 1.028571
Total energy: -249.697852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.697852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.638478 (E_RNA)
where:
Base-Base interactions energy: -188.808
where: short stacking energy: -69.929
Base-Backbone interact. energy: 0.333
local terms energy: -68.163122
where:
bonds (distance) C4'-P energy: -12.207
bonds (distance) P-C4' energy: -17.554
flat angles C4'-P-C4' energy: -15.637
flat angles P-C4'-P energy: -10.169
tors. eta vs tors. theta energy: -12.595
Dist. restrs. and SS energy: 6.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 29
Temperature: 1.092857
Total energy: -240.429744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.429744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.541475 (E_RNA)
where:
Base-Base interactions energy: -161.723
where: short stacking energy: -58.689
Base-Backbone interact. energy: -0.332
local terms energy: -78.486682
where:
bonds (distance) C4'-P energy: -20.116
bonds (distance) P-C4' energy: -21.358
flat angles C4'-P-C4' energy: -16.895
flat angles P-C4'-P energy: -8.595
tors. eta vs tors. theta energy: -11.522
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 29
Temperature: 1.157143
Total energy: -213.999397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.999397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.696017 (E_RNA)
where:
Base-Base interactions energy: -153.282
where: short stacking energy: -65.233
Base-Backbone interact. energy: -0.944
local terms energy: -63.469565
where:
bonds (distance) C4'-P energy: -12.755
bonds (distance) P-C4' energy: -16.625
flat angles C4'-P-C4' energy: -19.033
flat angles P-C4'-P energy: -12.063
tors. eta vs tors. theta energy: -2.992
Dist. restrs. and SS energy: 3.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 29
Temperature: 1.221429
Total energy: -190.366463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.366463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.444482 (E_RNA)
where:
Base-Base interactions energy: -141.768
where: short stacking energy: -50.898
Base-Backbone interact. energy: -0.542
local terms energy: -54.134586
where:
bonds (distance) C4'-P energy: -18.628
bonds (distance) P-C4' energy: -18.452
flat angles C4'-P-C4' energy: -6.254
flat angles P-C4'-P energy: -8.132
tors. eta vs tors. theta energy: -2.670
Dist. restrs. and SS energy: 6.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 29
Temperature: 1.285714
Total energy: -185.063248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.063248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.894042 (E_RNA)
where:
Base-Base interactions energy: -129.695
where: short stacking energy: -44.842
Base-Backbone interact. energy: -0.309
local terms energy: -55.889622
where:
bonds (distance) C4'-P energy: -11.844
bonds (distance) P-C4' energy: -18.998
flat angles C4'-P-C4' energy: -17.790
flat angles P-C4'-P energy: -2.269
tors. eta vs tors. theta energy: -4.989
Dist. restrs. and SS energy: 0.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -100.530696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.530696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.011613 (E_RNA)
where:
Base-Base interactions energy: -59.804
where: short stacking energy: -28.282
Base-Backbone interact. energy: -0.296
local terms energy: -49.910925
where:
bonds (distance) C4'-P energy: -9.600
bonds (distance) P-C4' energy: -15.596
flat angles C4'-P-C4' energy: -17.310
flat angles P-C4'-P energy: -10.930
tors. eta vs tors. theta energy: 3.525
Dist. restrs. and SS energy: 9.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -292.918818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.918818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.928338 (E_RNA)
where:
Base-Base interactions energy: -214.889
where: short stacking energy: -70.387
Base-Backbone interact. energy: -0.565
local terms energy: -77.474746
where:
bonds (distance) C4'-P energy: -18.751
bonds (distance) P-C4' energy: -20.524
flat angles C4'-P-C4' energy: -14.154
flat angles P-C4'-P energy: -9.485
tors. eta vs tors. theta energy: -14.560
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 30
Temperature: 0.964286
Total energy: -276.360580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.360580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.356539 (E_RNA)
where:
Base-Base interactions energy: -202.326
where: short stacking energy: -81.725
Base-Backbone interact. energy: -0.391
local terms energy: -79.640419
where:
bonds (distance) C4'-P energy: -15.282
bonds (distance) P-C4' energy: -19.586
flat angles C4'-P-C4' energy: -18.576
flat angles P-C4'-P energy: -6.371
tors. eta vs tors. theta energy: -19.826
Dist. restrs. and SS energy: 5.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 30
Temperature: 1.028571
Total energy: -244.752008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.752008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.852620 (E_RNA)
where:
Base-Base interactions energy: -164.263
where: short stacking energy: -64.213
Base-Backbone interact. energy: 1.147
local terms energy: -81.736332
where:
bonds (distance) C4'-P energy: -18.556
bonds (distance) P-C4' energy: -21.761
flat angles C4'-P-C4' energy: -16.739
flat angles P-C4'-P energy: -11.157
tors. eta vs tors. theta energy: -13.523
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 30
Temperature: 1.092857
Total energy: -242.951775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.951775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.449870 (E_RNA)
where:
Base-Base interactions energy: -173.433
where: short stacking energy: -60.704
Base-Backbone interact. energy: -0.293
local terms energy: -74.723715
where:
bonds (distance) C4'-P energy: -15.810
bonds (distance) P-C4' energy: -20.252
flat angles C4'-P-C4' energy: -13.171
flat angles P-C4'-P energy: -11.501
tors. eta vs tors. theta energy: -13.989
Dist. restrs. and SS energy: 5.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 30
Temperature: 1.157143
Total energy: -221.941840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.941840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.055534 (E_RNA)
where:
Base-Base interactions energy: -156.174
where: short stacking energy: -51.950
Base-Backbone interact. energy: -0.803
local terms energy: -66.078428
where:
bonds (distance) C4'-P energy: -21.114
bonds (distance) P-C4' energy: -16.371
flat angles C4'-P-C4' energy: -15.798
flat angles P-C4'-P energy: -8.803
tors. eta vs tors. theta energy: -3.992
Dist. restrs. and SS energy: 1.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 30
Temperature: 1.221429
Total energy: -215.839966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.839966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.126363 (E_RNA)
where:
Base-Base interactions energy: -154.442
where: short stacking energy: -52.477
Base-Backbone interact. energy: -0.767
local terms energy: -65.917688
where:
bonds (distance) C4'-P energy: -14.914
bonds (distance) P-C4' energy: -15.906
flat angles C4'-P-C4' energy: -16.375
flat angles P-C4'-P energy: -13.149
tors. eta vs tors. theta energy: -5.574
Dist. restrs. and SS energy: 5.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 30
Temperature: 1.285714
Total energy: -180.556469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.556469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.362836 (E_RNA)
where:
Base-Base interactions energy: -130.918
where: short stacking energy: -46.029
Base-Backbone interact. energy: -0.007
local terms energy: -54.437213
where:
bonds (distance) C4'-P energy: -11.107
bonds (distance) P-C4' energy: -18.736
flat angles C4'-P-C4' energy: -13.574
flat angles P-C4'-P energy: -5.978
tors. eta vs tors. theta energy: -5.042
Dist. restrs. and SS energy: 4.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -105.878129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.878129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.267143 (E_RNA)
where:
Base-Base interactions energy: -66.769
where: short stacking energy: -28.109
Base-Backbone interact. energy: 3.807
local terms energy: -51.304870
where:
bonds (distance) C4'-P energy: -17.697
bonds (distance) P-C4' energy: -14.379
flat angles C4'-P-C4' energy: -14.357
flat angles P-C4'-P energy: -13.195
tors. eta vs tors. theta energy: 8.323
Dist. restrs. and SS energy: 8.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -292.790250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.790250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.859618 (E_RNA)
where:
Base-Base interactions energy: -216.258
where: short stacking energy: -70.418
Base-Backbone interact. energy: -1.159
local terms energy: -75.443409
where:
bonds (distance) C4'-P energy: -18.120
bonds (distance) P-C4' energy: -20.519
flat angles C4'-P-C4' energy: -11.970
flat angles P-C4'-P energy: -9.965
tors. eta vs tors. theta energy: -14.870
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 31
Temperature: 0.964286
Total energy: -274.171494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.171494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.641447 (E_RNA)
where:
Base-Base interactions energy: -196.191
where: short stacking energy: -82.341
Base-Backbone interact. energy: -0.823
local terms energy: -84.627357
where:
bonds (distance) C4'-P energy: -21.608
bonds (distance) P-C4' energy: -19.706
flat angles C4'-P-C4' energy: -19.473
flat angles P-C4'-P energy: -3.325
tors. eta vs tors. theta energy: -20.515
Dist. restrs. and SS energy: 7.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 31
Temperature: 1.028571
Total energy: -237.071231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.071231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.336164 (E_RNA)
where:
Base-Base interactions energy: -155.066
where: short stacking energy: -61.986
Base-Backbone interact. energy: -0.728
local terms energy: -81.541829
where:
bonds (distance) C4'-P energy: -16.623
bonds (distance) P-C4' energy: -23.740
flat angles C4'-P-C4' energy: -17.225
flat angles P-C4'-P energy: -14.475
tors. eta vs tors. theta energy: -9.479
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 31
Temperature: 1.092857
Total energy: -234.886880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.886880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.878327 (E_RNA)
where:
Base-Base interactions energy: -162.250
where: short stacking energy: -76.085
Base-Backbone interact. energy: 1.491
local terms energy: -77.119750
where:
bonds (distance) C4'-P energy: -20.428
bonds (distance) P-C4' energy: -18.494
flat angles C4'-P-C4' energy: -18.567
flat angles P-C4'-P energy: -8.575
tors. eta vs tors. theta energy: -11.056
Dist. restrs. and SS energy: 2.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 31
Temperature: 1.157143
Total energy: -244.635236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.635236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.785825 (E_RNA)
where:
Base-Base interactions energy: -178.105
where: short stacking energy: -65.965
Base-Backbone interact. energy: -0.695
local terms energy: -71.985873
where:
bonds (distance) C4'-P energy: -18.092
bonds (distance) P-C4' energy: -16.214
flat angles C4'-P-C4' energy: -11.965
flat angles P-C4'-P energy: -11.736
tors. eta vs tors. theta energy: -13.979
Dist. restrs. and SS energy: 6.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 31
Temperature: 1.221429
Total energy: -194.445428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.445428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.579531 (E_RNA)
where:
Base-Base interactions energy: -125.376
where: short stacking energy: -39.570
Base-Backbone interact. energy: -0.241
local terms energy: -70.962023
where:
bonds (distance) C4'-P energy: -15.625
bonds (distance) P-C4' energy: -19.227
flat angles C4'-P-C4' energy: -16.160
flat angles P-C4'-P energy: -9.837
tors. eta vs tors. theta energy: -10.113
Dist. restrs. and SS energy: 2.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 31
Temperature: 1.285714
Total energy: -203.369855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.369855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.413178 (E_RNA)
where:
Base-Base interactions energy: -152.236
where: short stacking energy: -59.924
Base-Backbone interact. energy: 0.926
local terms energy: -58.103500
where:
bonds (distance) C4'-P energy: -14.364
bonds (distance) P-C4' energy: -19.510
flat angles C4'-P-C4' energy: -13.079
flat angles P-C4'-P energy: -5.398
tors. eta vs tors. theta energy: -5.751
Dist. restrs. and SS energy: 6.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -116.563968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.563968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.390391 (E_RNA)
where:
Base-Base interactions energy: -80.506
where: short stacking energy: -29.686
Base-Backbone interact. energy: 0.325
local terms energy: -45.209762
where:
bonds (distance) C4'-P energy: -12.168
bonds (distance) P-C4' energy: -12.406
flat angles C4'-P-C4' energy: -14.731
flat angles P-C4'-P energy: -7.591
tors. eta vs tors. theta energy: 1.686
Dist. restrs. and SS energy: 8.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -303.482764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.482764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.658842 (E_RNA)
where:
Base-Base interactions energy: -226.696
where: short stacking energy: -71.028
Base-Backbone interact. energy: -1.005
local terms energy: -75.957943
where:
bonds (distance) C4'-P energy: -15.617
bonds (distance) P-C4' energy: -21.707
flat angles C4'-P-C4' energy: -13.318
flat angles P-C4'-P energy: -12.162
tors. eta vs tors. theta energy: -13.153
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 32
Temperature: 0.964286
Total energy: -282.480965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.480965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.551214 (E_RNA)
where:
Base-Base interactions energy: -203.105
where: short stacking energy: -80.698
Base-Backbone interact. energy: -0.475
local terms energy: -84.971650
where:
bonds (distance) C4'-P energy: -11.064
bonds (distance) P-C4' energy: -22.197
flat angles C4'-P-C4' energy: -20.923
flat angles P-C4'-P energy: -12.691
tors. eta vs tors. theta energy: -18.097
Dist. restrs. and SS energy: 6.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 32
Temperature: 1.028571
Total energy: -240.817208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.817208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.942271 (E_RNA)
where:
Base-Base interactions energy: -162.236
where: short stacking energy: -69.110
Base-Backbone interact. energy: 0.087
local terms energy: -80.793639
where:
bonds (distance) C4'-P energy: -13.178
bonds (distance) P-C4' energy: -17.063
flat angles C4'-P-C4' energy: -22.500
flat angles P-C4'-P energy: -18.541
tors. eta vs tors. theta energy: -9.512
Dist. restrs. and SS energy: 2.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 32
Temperature: 1.092857
Total energy: -239.524277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.524277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.535047 (E_RNA)
where:
Base-Base interactions energy: -176.075
where: short stacking energy: -58.416
Base-Backbone interact. energy: -2.238
local terms energy: -61.221876
where:
bonds (distance) C4'-P energy: -12.674
bonds (distance) P-C4' energy: -11.935
flat angles C4'-P-C4' energy: -19.969
flat angles P-C4'-P energy: -10.741
tors. eta vs tors. theta energy: -5.904
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 32
Temperature: 1.157143
Total energy: -230.390977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.390977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.950901 (E_RNA)
where:
Base-Base interactions energy: -159.032
where: short stacking energy: -57.682
Base-Backbone interact. energy: -0.646
local terms energy: -76.273396
where:
bonds (distance) C4'-P energy: -16.913
bonds (distance) P-C4' energy: -18.894
flat angles C4'-P-C4' energy: -13.687
flat angles P-C4'-P energy: -8.998
tors. eta vs tors. theta energy: -17.781
Dist. restrs. and SS energy: 5.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 32
Temperature: 1.221429
Total energy: -183.380049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.380049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.138194 (E_RNA)
where:
Base-Base interactions energy: -123.729
where: short stacking energy: -43.836
Base-Backbone interact. energy: 1.378
local terms energy: -64.786875
where:
bonds (distance) C4'-P energy: -12.646
bonds (distance) P-C4' energy: -15.231
flat angles C4'-P-C4' energy: -16.055
flat angles P-C4'-P energy: -6.794
tors. eta vs tors. theta energy: -14.060
Dist. restrs. and SS energy: 3.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 32
Temperature: 1.285714
Total energy: -202.468222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.468222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.066547 (E_RNA)
where:
Base-Base interactions energy: -137.830
where: short stacking energy: -48.432
Base-Backbone interact. energy: -0.717
local terms energy: -68.519122
where:
bonds (distance) C4'-P energy: -19.257
bonds (distance) P-C4' energy: -18.685
flat angles C4'-P-C4' energy: -16.245
flat angles P-C4'-P energy: -4.798
tors. eta vs tors. theta energy: -9.534
Dist. restrs. and SS energy: 4.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -114.622832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.622832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.197867 (E_RNA)
where:
Base-Base interactions energy: -76.498
where: short stacking energy: -32.503
Base-Backbone interact. energy: -0.366
local terms energy: -44.333432
where:
bonds (distance) C4'-P energy: -14.822
bonds (distance) P-C4' energy: -17.263
flat angles C4'-P-C4' energy: -11.293
flat angles P-C4'-P energy: -6.915
tors. eta vs tors. theta energy: 5.959
Dist. restrs. and SS energy: 6.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -281.652632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.652632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.932319 (E_RNA)
where:
Base-Base interactions energy: -208.508
where: short stacking energy: -68.998
Base-Backbone interact. energy: 0.625
local terms energy: -74.049577
where:
bonds (distance) C4'-P energy: -19.736
bonds (distance) P-C4' energy: -21.605
flat angles C4'-P-C4' energy: -6.887
flat angles P-C4'-P energy: -12.095
tors. eta vs tors. theta energy: -13.728
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 33
Temperature: 0.964286
Total energy: -281.737128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.737128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.425827 (E_RNA)
where:
Base-Base interactions energy: -207.139
where: short stacking energy: -83.251
Base-Backbone interact. energy: -0.452
local terms energy: -83.835443
where:
bonds (distance) C4'-P energy: -17.141
bonds (distance) P-C4' energy: -18.547
flat angles C4'-P-C4' energy: -17.404
flat angles P-C4'-P energy: -14.592
tors. eta vs tors. theta energy: -16.152
Dist. restrs. and SS energy: 9.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 33
Temperature: 1.028571
Total energy: -247.303266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.303266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.870853 (E_RNA)
where:
Base-Base interactions energy: -168.785
where: short stacking energy: -69.874
Base-Backbone interact. energy: -0.354
local terms energy: -79.731840
where:
bonds (distance) C4'-P energy: -22.352
bonds (distance) P-C4' energy: -16.490
flat angles C4'-P-C4' energy: -18.865
flat angles P-C4'-P energy: -11.094
tors. eta vs tors. theta energy: -10.931
Dist. restrs. and SS energy: 1.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 33
Temperature: 1.092857
Total energy: -238.510448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.510448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.650844 (E_RNA)
where:
Base-Base interactions energy: -164.417
where: short stacking energy: -62.570
Base-Backbone interact. energy: -0.773
local terms energy: -79.461377
where:
bonds (distance) C4'-P energy: -21.455
bonds (distance) P-C4' energy: -18.752
flat angles C4'-P-C4' energy: -13.982
flat angles P-C4'-P energy: -11.809
tors. eta vs tors. theta energy: -13.463
Dist. restrs. and SS energy: 6.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 33
Temperature: 1.157143
Total energy: -240.631358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.631358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.318825 (E_RNA)
where:
Base-Base interactions energy: -169.447
where: short stacking energy: -57.014
Base-Backbone interact. energy: 1.784
local terms energy: -73.655651
where:
bonds (distance) C4'-P energy: -20.101
bonds (distance) P-C4' energy: -16.991
flat angles C4'-P-C4' energy: -16.842
flat angles P-C4'-P energy: -9.919
tors. eta vs tors. theta energy: -9.804
Dist. restrs. and SS energy: 0.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 33
Temperature: 1.221429
Total energy: -188.880524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.880524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.198916 (E_RNA)
where:
Base-Base interactions energy: -123.786
where: short stacking energy: -34.505
Base-Backbone interact. energy: 0.193
local terms energy: -69.605898
where:
bonds (distance) C4'-P energy: -15.120
bonds (distance) P-C4' energy: -20.123
flat angles C4'-P-C4' energy: -15.115
flat angles P-C4'-P energy: -6.660
tors. eta vs tors. theta energy: -12.588
Dist. restrs. and SS energy: 4.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 33
Temperature: 1.285714
Total energy: -203.263192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.263192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.502286 (E_RNA)
where:
Base-Base interactions energy: -148.041
where: short stacking energy: -51.971
Base-Backbone interact. energy: -0.041
local terms energy: -60.420456
where:
bonds (distance) C4'-P energy: -14.759
bonds (distance) P-C4' energy: -14.231
flat angles C4'-P-C4' energy: -14.965
flat angles P-C4'-P energy: -9.887
tors. eta vs tors. theta energy: -6.578
Dist. restrs. and SS energy: 5.239 (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: 6
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -106.750604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.750604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.599722 (E_RNA)
where:
Base-Base interactions energy: -65.141
where: short stacking energy: -32.687
Base-Backbone interact. energy: 3.212
local terms energy: -57.670664
where:
bonds (distance) C4'-P energy: -19.533
bonds (distance) P-C4' energy: -16.937
flat angles C4'-P-C4' energy: -11.818
flat angles P-C4'-P energy: -10.673
tors. eta vs tors. theta energy: 1.291
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: 1, replica: 2
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -293.875800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.875800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.297713 (E_RNA)
where:
Base-Base interactions energy: -213.866
where: short stacking energy: -74.219
Base-Backbone interact. energy: -0.557
local terms energy: -82.875206
where:
bonds (distance) C4'-P energy: -17.767
bonds (distance) P-C4' energy: -20.519
flat angles C4'-P-C4' energy: -20.754
flat angles P-C4'-P energy: -10.751
tors. eta vs tors. theta energy: -13.084
Dist. restrs. and SS energy: 3.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 34
Temperature: 0.964286
Total energy: -273.474168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.474168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.531057 (E_RNA)
where:
Base-Base interactions energy: -202.145
where: short stacking energy: -59.334
Base-Backbone interact. energy: -0.357
local terms energy: -71.028799
where:
bonds (distance) C4'-P energy: -14.601
bonds (distance) P-C4' energy: -17.195
flat angles C4'-P-C4' energy: -15.812
flat angles P-C4'-P energy: -12.218
tors. eta vs tors. theta energy: -11.203
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 34
Temperature: 1.028571
Total energy: -243.767638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.767638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.969069 (E_RNA)
where:
Base-Base interactions energy: -170.925
where: short stacking energy: -71.517
Base-Backbone interact. energy: -0.316
local terms energy: -77.728470
where:
bonds (distance) C4'-P energy: -20.549
bonds (distance) P-C4' energy: -15.970
flat angles C4'-P-C4' energy: -16.878
flat angles P-C4'-P energy: -7.327
tors. eta vs tors. theta energy: -17.005
Dist. restrs. and SS energy: 5.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 34
Temperature: 1.092857
Total energy: -244.224268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.224268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.876336 (E_RNA)
where:
Base-Base interactions energy: -171.689
where: short stacking energy: -71.823
Base-Backbone interact. energy: 0.520
local terms energy: -73.706557
where:
bonds (distance) C4'-P energy: -19.787
bonds (distance) P-C4' energy: -20.862
flat angles C4'-P-C4' energy: -13.954
flat angles P-C4'-P energy: -8.194
tors. eta vs tors. theta energy: -10.910
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 34
Temperature: 1.157143
Total energy: -249.575572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.575572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.940188 (E_RNA)
where:
Base-Base interactions energy: -166.461
where: short stacking energy: -71.463
Base-Backbone interact. energy: -0.535
local terms energy: -83.943995
where:
bonds (distance) C4'-P energy: -20.159
bonds (distance) P-C4' energy: -21.138
flat angles C4'-P-C4' energy: -15.624
flat angles P-C4'-P energy: -12.166
tors. eta vs tors. theta energy: -14.858
Dist. restrs. and SS energy: 1.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 34
Temperature: 1.221429
Total energy: -194.344212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.344212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.911682 (E_RNA)
where:
Base-Base interactions energy: -121.395
where: short stacking energy: -48.732
Base-Backbone interact. energy: 0.399
local terms energy: -75.915329
where:
bonds (distance) C4'-P energy: -11.383
bonds (distance) P-C4' energy: -18.748
flat angles C4'-P-C4' energy: -20.039
flat angles P-C4'-P energy: -11.733
tors. eta vs tors. theta energy: -14.011
Dist. restrs. and SS energy: 2.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 34
Temperature: 1.285714
Total energy: -191.875079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.875079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.917535 (E_RNA)
where:
Base-Base interactions energy: -143.476
where: short stacking energy: -58.238
Base-Backbone interact. energy: -0.826
local terms energy: -58.615277
where:
bonds (distance) C4'-P energy: -20.631
bonds (distance) P-C4' energy: -7.354
flat angles C4'-P-C4' energy: -15.450
flat angles P-C4'-P energy: -10.616
tors. eta vs tors. theta energy: -4.565
Dist. restrs. and SS energy: 11.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -153.859751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.859751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.603074 (E_RNA)
where:
Base-Base interactions energy: -96.137
where: short stacking energy: -39.085
Base-Backbone interact. energy: -0.257
local terms energy: -68.208435
where:
bonds (distance) C4'-P energy: -18.563
bonds (distance) P-C4' energy: -19.525
flat angles C4'-P-C4' energy: -15.478
flat angles P-C4'-P energy: -10.673
tors. eta vs tors. theta energy: -3.969
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: 1, replica: 2
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -287.538059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.538059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.270505 (E_RNA)
where:
Base-Base interactions energy: -210.310
where: short stacking energy: -65.939
Base-Backbone interact. energy: 1.948
local terms energy: -80.908147
where:
bonds (distance) C4'-P energy: -18.701
bonds (distance) P-C4' energy: -14.350
flat angles C4'-P-C4' energy: -18.845
flat angles P-C4'-P energy: -14.387
tors. eta vs tors. theta energy: -14.626
Dist. restrs. and SS energy: 1.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 35
Temperature: 0.964286
Total energy: -272.644755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.644755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.876569 (E_RNA)
where:
Base-Base interactions energy: -186.354
where: short stacking energy: -66.627
Base-Backbone interact. energy: -0.843
local terms energy: -85.678965
where:
bonds (distance) C4'-P energy: -21.607
bonds (distance) P-C4' energy: -21.288
flat angles C4'-P-C4' energy: -17.211
flat angles P-C4'-P energy: -12.082
tors. eta vs tors. theta energy: -13.492
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 35
Temperature: 1.028571
Total energy: -229.577648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.577648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.402145 (E_RNA)
where:
Base-Base interactions energy: -147.781
where: short stacking energy: -60.319
Base-Backbone interact. energy: -0.041
local terms energy: -89.580299
where:
bonds (distance) C4'-P energy: -12.493
bonds (distance) P-C4' energy: -20.852
flat angles C4'-P-C4' energy: -20.679
flat angles P-C4'-P energy: -17.205
tors. eta vs tors. theta energy: -18.352
Dist. restrs. and SS energy: 7.824 (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: 5
=====================================
Write number: 35
Temperature: 1.092857
Total energy: -264.412435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.412435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.273429 (E_RNA)
where:
Base-Base interactions energy: -187.638
where: short stacking energy: -68.622
Base-Backbone interact. energy: -1.365
local terms energy: -76.270440
where:
bonds (distance) C4'-P energy: -16.693
bonds (distance) P-C4' energy: -17.925
flat angles C4'-P-C4' energy: -17.037
flat angles P-C4'-P energy: -13.802
tors. eta vs tors. theta energy: -10.813
Dist. restrs. and SS energy: 0.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 35
Temperature: 1.157143
Total energy: -223.236797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.236797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.354358 (E_RNA)
where:
Base-Base interactions energy: -162.925
where: short stacking energy: -57.867
Base-Backbone interact. energy: -0.689
local terms energy: -60.740274
where:
bonds (distance) C4'-P energy: -13.255
bonds (distance) P-C4' energy: -16.688
flat angles C4'-P-C4' energy: -12.772
flat angles P-C4'-P energy: -9.294
tors. eta vs tors. theta energy: -8.732
Dist. restrs. and SS energy: 1.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 35
Temperature: 1.221429
Total energy: -180.119333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.119333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.425087 (E_RNA)
where:
Base-Base interactions energy: -108.354
where: short stacking energy: -39.112
Base-Backbone interact. energy: -0.006
local terms energy: -76.064933
where:
bonds (distance) C4'-P energy: -22.411
bonds (distance) P-C4' energy: -17.681
flat angles C4'-P-C4' energy: -19.461
flat angles P-C4'-P energy: -10.523
tors. eta vs tors. theta energy: -5.989
Dist. restrs. and SS energy: 4.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 35
Temperature: 1.285714
Total energy: -193.578398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.578398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.888028 (E_RNA)
where:
Base-Base interactions energy: -132.880
where: short stacking energy: -53.380
Base-Backbone interact. energy: 0.442
local terms energy: -72.449810
where:
bonds (distance) C4'-P energy: -15.895
bonds (distance) P-C4' energy: -19.975
flat angles C4'-P-C4' energy: -14.848
flat angles P-C4'-P energy: -8.624
tors. eta vs tors. theta energy: -13.108
Dist. restrs. and SS energy: 11.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -136.681688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.681688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.044450 (E_RNA)
where:
Base-Base interactions energy: -82.820
where: short stacking energy: -35.347
Base-Backbone interact. energy: -0.462
local terms energy: -63.761965
where:
bonds (distance) C4'-P energy: -14.734
bonds (distance) P-C4' energy: -20.095
flat angles C4'-P-C4' energy: -14.552
flat angles P-C4'-P energy: -12.591
tors. eta vs tors. theta energy: -1.790
Dist. restrs. and SS energy: 10.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -283.283977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.283977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.445439 (E_RNA)
where:
Base-Base interactions energy: -195.126
where: short stacking energy: -68.552
Base-Backbone interact. energy: -0.546
local terms energy: -87.773376
where:
bonds (distance) C4'-P energy: -16.966
bonds (distance) P-C4' energy: -22.148
flat angles C4'-P-C4' energy: -21.167
flat angles P-C4'-P energy: -13.404
tors. eta vs tors. theta energy: -14.089
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 36
Temperature: 0.964286
Total energy: -291.910024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.910024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.438816 (E_RNA)
where:
Base-Base interactions energy: -210.521
where: short stacking energy: -71.305
Base-Backbone interact. energy: -0.495
local terms energy: -81.423016
where:
bonds (distance) C4'-P energy: -17.373
bonds (distance) P-C4' energy: -18.977
flat angles C4'-P-C4' energy: -18.757
flat angles P-C4'-P energy: -13.331
tors. eta vs tors. theta energy: -12.986
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 36
Temperature: 1.028571
Total energy: -270.698873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.698873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.997834 (E_RNA)
where:
Base-Base interactions energy: -191.616
where: short stacking energy: -69.682
Base-Backbone interact. energy: 0.065
local terms energy: -79.446759
where:
bonds (distance) C4'-P energy: -19.177
bonds (distance) P-C4' energy: -18.180
flat angles C4'-P-C4' energy: -15.073
flat angles P-C4'-P energy: -12.285
tors. eta vs tors. theta energy: -14.732
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 36
Temperature: 1.092857
Total energy: -234.228606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.228606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.220117 (E_RNA)
where:
Base-Base interactions energy: -167.194
where: short stacking energy: -79.501
Base-Backbone interact. energy: -0.253
local terms energy: -72.772542
where:
bonds (distance) C4'-P energy: -17.915
bonds (distance) P-C4' energy: -19.597
flat angles C4'-P-C4' energy: -9.976
flat angles P-C4'-P energy: -6.578
tors. eta vs tors. theta energy: -18.707
Dist. restrs. and SS energy: 5.992 (S_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: 36
Temperature: 1.157143
Total energy: -202.644522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.644522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.055508 (E_RNA)
where:
Base-Base interactions energy: -142.692
where: short stacking energy: -54.635
Base-Backbone interact. energy: 2.864
local terms energy: -67.227344
where:
bonds (distance) C4'-P energy: -16.550
bonds (distance) P-C4' energy: -18.736
flat angles C4'-P-C4' energy: -14.280
flat angles P-C4'-P energy: -10.555
tors. eta vs tors. theta energy: -7.106
Dist. restrs. and SS energy: 4.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 36
Temperature: 1.221429
Total energy: -196.239672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.239672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.457924 (E_RNA)
where:
Base-Base interactions energy: -132.313
where: short stacking energy: -53.897
Base-Backbone interact. energy: 1.975
local terms energy: -68.120026
where:
bonds (distance) C4'-P energy: -17.049
bonds (distance) P-C4' energy: -17.498
flat angles C4'-P-C4' energy: -14.418
flat angles P-C4'-P energy: -12.210
tors. eta vs tors. theta energy: -6.945
Dist. restrs. and SS energy: 2.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 36
Temperature: 1.285714
Total energy: -199.761288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.761288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.463080 (E_RNA)
where:
Base-Base interactions energy: -152.291
where: short stacking energy: -51.682
Base-Backbone interact. energy: -0.168
local terms energy: -49.003722
where:
bonds (distance) C4'-P energy: -13.921
bonds (distance) P-C4' energy: -12.329
flat angles C4'-P-C4' energy: -10.372
flat angles P-C4'-P energy: -5.506
tors. eta vs tors. theta energy: -6.877
Dist. restrs. and SS energy: 1.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -161.688810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.688810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.789299 (E_RNA)
where:
Base-Base interactions energy: -94.513
where: short stacking energy: -28.180
Base-Backbone interact. energy: 1.349
local terms energy: -70.624923
where:
bonds (distance) C4'-P energy: -17.788
bonds (distance) P-C4' energy: -20.465
flat angles C4'-P-C4' energy: -16.285
flat angles P-C4'-P energy: -10.827
tors. eta vs tors. theta energy: -5.260
Dist. restrs. and SS energy: 2.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -287.565716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.565716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.885997 (E_RNA)
where:
Base-Base interactions energy: -197.583
where: short stacking energy: -71.806
Base-Backbone interact. energy: -0.859
local terms energy: -89.443736
where:
bonds (distance) C4'-P energy: -22.138
bonds (distance) P-C4' energy: -18.586
flat angles C4'-P-C4' energy: -18.779
flat angles P-C4'-P energy: -16.687
tors. eta vs tors. theta energy: -13.253
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 37
Temperature: 0.964286
Total energy: -300.950111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.950111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.192059 (E_RNA)
where:
Base-Base interactions energy: -220.928
where: short stacking energy: -71.345
Base-Backbone interact. energy: -1.510
local terms energy: -78.753968
where:
bonds (distance) C4'-P energy: -19.102
bonds (distance) P-C4' energy: -13.709
flat angles C4'-P-C4' energy: -19.667
flat angles P-C4'-P energy: -9.997
tors. eta vs tors. theta energy: -16.279
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 37
Temperature: 1.028571
Total energy: -253.395967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.395967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.517222 (E_RNA)
where:
Base-Base interactions energy: -187.231
where: short stacking energy: -68.196
Base-Backbone interact. energy: -0.910
local terms energy: -65.376136
where:
bonds (distance) C4'-P energy: -13.273
bonds (distance) P-C4' energy: -11.173
flat angles C4'-P-C4' energy: -15.115
flat angles P-C4'-P energy: -10.365
tors. eta vs tors. theta energy: -15.450
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 37
Temperature: 1.092857
Total energy: -220.688919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.688919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.690595 (E_RNA)
where:
Base-Base interactions energy: -154.416
where: short stacking energy: -54.560
Base-Backbone interact. energy: -0.429
local terms energy: -68.845332
where:
bonds (distance) C4'-P energy: -16.652
bonds (distance) P-C4' energy: -20.122
flat angles C4'-P-C4' energy: -13.462
flat angles P-C4'-P energy: -10.335
tors. eta vs tors. theta energy: -8.275
Dist. restrs. and SS energy: 3.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 37
Temperature: 1.157143
Total energy: -221.335618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.335618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.123189 (E_RNA)
where:
Base-Base interactions energy: -161.799
where: short stacking energy: -68.605
Base-Backbone interact. energy: -0.864
local terms energy: -63.460400
where:
bonds (distance) C4'-P energy: -12.251
bonds (distance) P-C4' energy: -18.626
flat angles C4'-P-C4' energy: -9.864
flat angles P-C4'-P energy: -10.342
tors. eta vs tors. theta energy: -12.378
Dist. restrs. and SS energy: 4.788 (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: 3
=====================================
Write number: 37
Temperature: 1.221429
Total energy: -222.052390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.052390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.517366 (E_RNA)
where:
Base-Base interactions energy: -147.838
where: short stacking energy: -55.013
Base-Backbone interact. energy: -0.736
local terms energy: -74.943276
where:
bonds (distance) C4'-P energy: -17.903
bonds (distance) P-C4' energy: -20.104
flat angles C4'-P-C4' energy: -15.987
flat angles P-C4'-P energy: -11.287
tors. eta vs tors. theta energy: -9.662
Dist. restrs. and SS energy: 1.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 37
Temperature: 1.285714
Total energy: -194.981937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.981937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.871804 (E_RNA)
where:
Base-Base interactions energy: -143.929
where: short stacking energy: -60.371
Base-Backbone interact. energy: -0.189
local terms energy: -57.753757
where:
bonds (distance) C4'-P energy: -13.157
bonds (distance) P-C4' energy: -16.422
flat angles C4'-P-C4' energy: -15.993
flat angles P-C4'-P energy: 1.100
tors. eta vs tors. theta energy: -13.281
Dist. restrs. and SS energy: 6.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -146.010815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.010815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.562259 (E_RNA)
where:
Base-Base interactions energy: -101.431
where: short stacking energy: -51.954
Base-Backbone interact. energy: -0.330
local terms energy: -47.800912
where:
bonds (distance) C4'-P energy: -5.339
bonds (distance) P-C4' energy: -14.963
flat angles C4'-P-C4' energy: -16.135
flat angles P-C4'-P energy: -3.515
tors. eta vs tors. theta energy: -7.849
Dist. restrs. and SS energy: 3.551 (S_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: 38
Temperature: 0.900000
Total energy: -291.019689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.019689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.217852 (E_RNA)
where:
Base-Base interactions energy: -212.507
where: short stacking energy: -73.554
Base-Backbone interact. energy: -1.095
local terms energy: -77.615755
where:
bonds (distance) C4'-P energy: -17.116
bonds (distance) P-C4' energy: -13.780
flat angles C4'-P-C4' energy: -17.821
flat angles P-C4'-P energy: -11.041
tors. eta vs tors. theta energy: -17.857
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 38
Temperature: 0.964286
Total energy: -280.998302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.998302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.796071 (E_RNA)
where:
Base-Base interactions energy: -203.289
where: short stacking energy: -71.921
Base-Backbone interact. energy: -0.449
local terms energy: -78.058377
where:
bonds (distance) C4'-P energy: -15.352
bonds (distance) P-C4' energy: -20.596
flat angles C4'-P-C4' energy: -14.870
flat angles P-C4'-P energy: -14.219
tors. eta vs tors. theta energy: -13.022
Dist. restrs. and SS energy: 0.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 38
Temperature: 1.028571
Total energy: -269.309328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.309328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.360838 (E_RNA)
where:
Base-Base interactions energy: -187.072
where: short stacking energy: -74.314
Base-Backbone interact. energy: -1.234
local terms energy: -81.054615
where:
bonds (distance) C4'-P energy: -18.449
bonds (distance) P-C4' energy: -21.385
flat angles C4'-P-C4' energy: -13.263
flat angles P-C4'-P energy: -9.384
tors. eta vs tors. theta energy: -18.573
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 38
Temperature: 1.092857
Total energy: -242.312561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.312561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.981266 (E_RNA)
where:
Base-Base interactions energy: -162.780
where: short stacking energy: -58.407
Base-Backbone interact. energy: -0.501
local terms energy: -81.699991
where:
bonds (distance) C4'-P energy: -19.576
bonds (distance) P-C4' energy: -21.317
flat angles C4'-P-C4' energy: -18.930
flat angles P-C4'-P energy: -9.683
tors. eta vs tors. theta energy: -12.193
Dist. restrs. and SS energy: 2.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 38
Temperature: 1.157143
Total energy: -223.994941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.994941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.593626 (E_RNA)
where:
Base-Base interactions energy: -156.756
where: short stacking energy: -62.130
Base-Backbone interact. energy: -0.230
local terms energy: -72.607535
where:
bonds (distance) C4'-P energy: -16.512
bonds (distance) P-C4' energy: -20.703
flat angles C4'-P-C4' energy: -18.534
flat angles P-C4'-P energy: -7.518
tors. eta vs tors. theta energy: -9.341
Dist. restrs. and SS energy: 5.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 38
Temperature: 1.221429
Total energy: -210.543547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.543547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.487380 (E_RNA)
where:
Base-Base interactions energy: -148.476
where: short stacking energy: -62.271
Base-Backbone interact. energy: -1.032
local terms energy: -67.978972
where:
bonds (distance) C4'-P energy: -13.422
bonds (distance) P-C4' energy: -20.620
flat angles C4'-P-C4' energy: -8.690
flat angles P-C4'-P energy: -10.210
tors. eta vs tors. theta energy: -15.037
Dist. restrs. and SS energy: 6.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 38
Temperature: 1.285714
Total energy: -174.822965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.822965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.596565 (E_RNA)
where:
Base-Base interactions energy: -111.356
where: short stacking energy: -43.836
Base-Backbone interact. energy: -1.794
local terms energy: -67.445869
where:
bonds (distance) C4'-P energy: -10.888
bonds (distance) P-C4' energy: -21.479
flat angles C4'-P-C4' energy: -15.413
flat angles P-C4'-P energy: -7.098
tors. eta vs tors. theta energy: -12.568
Dist. restrs. and SS energy: 5.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -141.854963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.854963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.527488 (E_RNA)
where:
Base-Base interactions energy: -98.529
where: short stacking energy: -40.865
Base-Backbone interact. energy: 0.824
local terms energy: -53.822579
where:
bonds (distance) C4'-P energy: -10.071
bonds (distance) P-C4' energy: -7.809
flat angles C4'-P-C4' energy: -16.231
flat angles P-C4'-P energy: -10.635
tors. eta vs tors. theta energy: -9.077
Dist. restrs. and SS energy: 9.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -300.983308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.983308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.038423 (E_RNA)
where:
Base-Base interactions energy: -211.844
where: short stacking energy: -79.787
Base-Backbone interact. energy: -1.094
local terms energy: -88.100601
where:
bonds (distance) C4'-P energy: -16.528
bonds (distance) P-C4' energy: -20.137
flat angles C4'-P-C4' energy: -17.835
flat angles P-C4'-P energy: -16.276
tors. eta vs tors. theta energy: -17.324
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 39
Temperature: 0.964286
Total energy: -272.903106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.903106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.982969 (E_RNA)
where:
Base-Base interactions energy: -195.669
where: short stacking energy: -75.566
Base-Backbone interact. energy: -0.502
local terms energy: -76.812577
where:
bonds (distance) C4'-P energy: -15.907
bonds (distance) P-C4' energy: -19.399
flat angles C4'-P-C4' energy: -19.188
flat angles P-C4'-P energy: -8.179
tors. eta vs tors. theta energy: -14.139
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 39
Temperature: 1.028571
Total energy: -272.492637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.492637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.026569 (E_RNA)
where:
Base-Base interactions energy: -193.351
where: short stacking energy: -64.054
Base-Backbone interact. energy: -1.087
local terms energy: -78.588846
where:
bonds (distance) C4'-P energy: -12.627
bonds (distance) P-C4' energy: -19.911
flat angles C4'-P-C4' energy: -16.969
flat angles P-C4'-P energy: -13.454
tors. eta vs tors. theta energy: -15.628
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 39
Temperature: 1.092857
Total energy: -211.738951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.738951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.656171 (E_RNA)
where:
Base-Base interactions energy: -153.755
where: short stacking energy: -52.614
Base-Backbone interact. energy: 0.256
local terms energy: -62.157098
where:
bonds (distance) C4'-P energy: -17.531
bonds (distance) P-C4' energy: -14.403
flat angles C4'-P-C4' energy: -10.484
flat angles P-C4'-P energy: -13.921
tors. eta vs tors. theta energy: -5.819
Dist. restrs. and SS energy: 3.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 39
Temperature: 1.157143
Total energy: -223.794492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.794492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.316955 (E_RNA)
where:
Base-Base interactions energy: -157.287
where: short stacking energy: -54.094
Base-Backbone interact. energy: 1.547
local terms energy: -71.577532
where:
bonds (distance) C4'-P energy: -17.432
bonds (distance) P-C4' energy: -18.526
flat angles C4'-P-C4' energy: -13.186
flat angles P-C4'-P energy: -13.044
tors. eta vs tors. theta energy: -9.389
Dist. restrs. and SS energy: 3.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 39
Temperature: 1.221429
Total energy: -237.711648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.711648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.984048 (E_RNA)
where:
Base-Base interactions energy: -165.951
where: short stacking energy: -78.102
Base-Backbone interact. energy: -0.244
local terms energy: -79.788951
where:
bonds (distance) C4'-P energy: -16.640
bonds (distance) P-C4' energy: -19.881
flat angles C4'-P-C4' energy: -14.318
flat angles P-C4'-P energy: -11.820
tors. eta vs tors. theta energy: -17.132
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: 7, replica: 1
=====================================
Write number: 39
Temperature: 1.285714
Total energy: -154.114748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.114748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.825195 (E_RNA)
where:
Base-Base interactions energy: -102.043
where: short stacking energy: -42.867
Base-Backbone interact. energy: -0.975
local terms energy: -59.807168
where:
bonds (distance) C4'-P energy: -14.034
bonds (distance) P-C4' energy: -20.824
flat angles C4'-P-C4' energy: -13.964
flat angles P-C4'-P energy: -9.389
tors. eta vs tors. theta energy: -1.596
Dist. restrs. and SS energy: 8.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -151.144347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.144347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.599717 (E_RNA)
where:
Base-Base interactions energy: -97.329
where: short stacking energy: -43.223
Base-Backbone interact. energy: -0.665
local terms energy: -64.605587
where:
bonds (distance) C4'-P energy: -13.957
bonds (distance) P-C4' energy: -18.062
flat angles C4'-P-C4' energy: -16.009
flat angles P-C4'-P energy: -11.255
tors. eta vs tors. theta energy: -5.322
Dist. restrs. and SS energy: 11.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -303.975419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.975419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.120096 (E_RNA)
where:
Base-Base interactions energy: -217.415
where: short stacking energy: -81.199
Base-Backbone interact. energy: 1.527
local terms energy: -88.231711
where:
bonds (distance) C4'-P energy: -16.905
bonds (distance) P-C4' energy: -20.808
flat angles C4'-P-C4' energy: -17.654
flat angles P-C4'-P energy: -14.265
tors. eta vs tors. theta energy: -18.601
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 40
Temperature: 0.964286
Total energy: -271.239395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.239395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.334733 (E_RNA)
where:
Base-Base interactions energy: -185.270
where: short stacking energy: -66.847
Base-Backbone interact. energy: -0.400
local terms energy: -85.664521
where:
bonds (distance) C4'-P energy: -21.956
bonds (distance) P-C4' energy: -18.303
flat angles C4'-P-C4' energy: -17.250
flat angles P-C4'-P energy: -14.789
tors. eta vs tors. theta energy: -13.368
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 40
Temperature: 1.028571
Total energy: -269.822930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.822930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.981834 (E_RNA)
where:
Base-Base interactions energy: -188.809
where: short stacking energy: -61.598
Base-Backbone interact. energy: -1.253
local terms energy: -79.920460
where:
bonds (distance) C4'-P energy: -19.616
bonds (distance) P-C4' energy: -17.599
flat angles C4'-P-C4' energy: -17.984
flat angles P-C4'-P energy: -13.207
tors. eta vs tors. theta energy: -11.515
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 40
Temperature: 1.092857
Total energy: -233.349916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.349916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.606057 (E_RNA)
where:
Base-Base interactions energy: -164.094
where: short stacking energy: -55.173
Base-Backbone interact. energy: -0.243
local terms energy: -72.269652
where:
bonds (distance) C4'-P energy: -15.821
bonds (distance) P-C4' energy: -18.646
flat angles C4'-P-C4' energy: -19.856
flat angles P-C4'-P energy: -13.764
tors. eta vs tors. theta energy: -4.182
Dist. restrs. and SS energy: 3.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 40
Temperature: 1.157143
Total energy: -233.234643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.234643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.391217 (E_RNA)
where:
Base-Base interactions energy: -160.546
where: short stacking energy: -69.791
Base-Backbone interact. energy: -0.575
local terms energy: -73.270142
where:
bonds (distance) C4'-P energy: -16.153
bonds (distance) P-C4' energy: -17.214
flat angles C4'-P-C4' energy: -16.437
flat angles P-C4'-P energy: -11.573
tors. eta vs tors. theta energy: -11.894
Dist. restrs. and SS energy: 1.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 40
Temperature: 1.221429
Total energy: -207.832978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.832978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.609137 (E_RNA)
where:
Base-Base interactions energy: -149.758
where: short stacking energy: -57.526
Base-Backbone interact. energy: 1.667
local terms energy: -66.517953
where:
bonds (distance) C4'-P energy: -9.537
bonds (distance) P-C4' energy: -18.572
flat angles C4'-P-C4' energy: -15.729
flat angles P-C4'-P energy: -7.929
tors. eta vs tors. theta energy: -14.751
Dist. restrs. and SS energy: 6.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 40
Temperature: 1.285714
Total energy: -158.493893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.493893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.771694 (E_RNA)
where:
Base-Base interactions energy: -102.029
where: short stacking energy: -50.298
Base-Backbone interact. energy: -0.957
local terms energy: -61.785174
where:
bonds (distance) C4'-P energy: -18.432
bonds (distance) P-C4' energy: -9.661
flat angles C4'-P-C4' energy: -18.275
flat angles P-C4'-P energy: -12.149
tors. eta vs tors. theta energy: -3.268
Dist. restrs. and SS energy: 6.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -154.219569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.219569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.701328 (E_RNA)
where:
Base-Base interactions energy: -110.872
where: short stacking energy: -37.867
Base-Backbone interact. energy: 1.697
local terms energy: -50.526913
where:
bonds (distance) C4'-P energy: -13.149
bonds (distance) P-C4' energy: -14.277
flat angles C4'-P-C4' energy: -17.300
flat angles P-C4'-P energy: -3.916
tors. eta vs tors. theta energy: -1.885
Dist. restrs. and SS energy: 5.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -296.591223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.591223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.684132 (E_RNA)
where:
Base-Base interactions energy: -205.130
where: short stacking energy: -77.612
Base-Backbone interact. energy: -0.371
local terms energy: -91.183035
where:
bonds (distance) C4'-P energy: -19.398
bonds (distance) P-C4' energy: -20.862
flat angles C4'-P-C4' energy: -17.758
flat angles P-C4'-P energy: -15.122
tors. eta vs tors. theta energy: -18.043
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 41
Temperature: 0.964286
Total energy: -281.448647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.448647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.498869 (E_RNA)
where:
Base-Base interactions energy: -204.511
where: short stacking energy: -72.584
Base-Backbone interact. energy: -0.134
local terms energy: -76.853668
where:
bonds (distance) C4'-P energy: -19.559
bonds (distance) P-C4' energy: -13.957
flat angles C4'-P-C4' energy: -21.296
flat angles P-C4'-P energy: -10.193
tors. eta vs tors. theta energy: -11.849
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 41
Temperature: 1.028571
Total energy: -274.468250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.468250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.212692 (E_RNA)
where:
Base-Base interactions energy: -198.166
where: short stacking energy: -70.139
Base-Backbone interact. energy: -0.963
local terms energy: -76.083317
where:
bonds (distance) C4'-P energy: -11.961
bonds (distance) P-C4' energy: -21.492
flat angles C4'-P-C4' energy: -13.810
flat angles P-C4'-P energy: -13.302
tors. eta vs tors. theta energy: -15.519
Dist. restrs. and SS energy: 0.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 41
Temperature: 1.092857
Total energy: -243.209947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.209947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.114149 (E_RNA)
where:
Base-Base interactions energy: -169.762
where: short stacking energy: -62.830
Base-Backbone interact. energy: -0.605
local terms energy: -73.747670
where:
bonds (distance) C4'-P energy: -17.500
bonds (distance) P-C4' energy: -17.462
flat angles C4'-P-C4' energy: -16.859
flat angles P-C4'-P energy: -12.795
tors. eta vs tors. theta energy: -9.132
Dist. restrs. and SS energy: 0.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 41
Temperature: 1.157143
Total energy: -213.141677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.141677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.641340 (E_RNA)
where:
Base-Base interactions energy: -156.752
where: short stacking energy: -54.887
Base-Backbone interact. energy: -0.112
local terms energy: -56.777012
where:
bonds (distance) C4'-P energy: -16.337
bonds (distance) P-C4' energy: -8.493
flat angles C4'-P-C4' energy: -17.877
flat angles P-C4'-P energy: -6.648
tors. eta vs tors. theta energy: -7.421
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 41
Temperature: 1.221429
Total energy: -208.635035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.635035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.381377 (E_RNA)
where:
Base-Base interactions energy: -147.952
where: short stacking energy: -54.470
Base-Backbone interact. energy: 0.070
local terms energy: -69.498819
where:
bonds (distance) C4'-P energy: -15.800
bonds (distance) P-C4' energy: -16.358
flat angles C4'-P-C4' energy: -14.139
flat angles P-C4'-P energy: -13.289
tors. eta vs tors. theta energy: -9.913
Dist. restrs. and SS energy: 8.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 41
Temperature: 1.285714
Total energy: -149.107448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.107448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.717375 (E_RNA)
where:
Base-Base interactions energy: -107.800
where: short stacking energy: -38.515
Base-Backbone interact. energy: 0.047
local terms energy: -46.964416
where:
bonds (distance) C4'-P energy: -12.992
bonds (distance) P-C4' energy: -7.241
flat angles C4'-P-C4' energy: -15.000
flat angles P-C4'-P energy: -10.071
tors. eta vs tors. theta energy: -1.660
Dist. restrs. and SS energy: 5.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -150.175927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.175927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.515615 (E_RNA)
where:
Base-Base interactions energy: -81.572
where: short stacking energy: -33.542
Base-Backbone interact. energy: 0.224
local terms energy: -72.167512
where:
bonds (distance) C4'-P energy: -17.625
bonds (distance) P-C4' energy: -15.329
flat angles C4'-P-C4' energy: -22.009
flat angles P-C4'-P energy: -12.123
tors. eta vs tors. theta energy: -5.082
Dist. restrs. and SS energy: 3.340 (S_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: 42
Temperature: 0.900000
Total energy: -302.705433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.705433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.055046 (E_RNA)
where:
Base-Base interactions energy: -216.729
where: short stacking energy: -83.701
Base-Backbone interact. energy: -0.986
local terms energy: -85.339735
where:
bonds (distance) C4'-P energy: -20.610
bonds (distance) P-C4' energy: -16.247
flat angles C4'-P-C4' energy: -18.848
flat angles P-C4'-P energy: -8.748
tors. eta vs tors. theta energy: -20.887
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 42
Temperature: 0.964286
Total energy: -282.135099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.135099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.304567 (E_RNA)
where:
Base-Base interactions energy: -199.640
where: short stacking energy: -84.485
Base-Backbone interact. energy: -0.527
local terms energy: -84.136662
where:
bonds (distance) C4'-P energy: -20.647
bonds (distance) P-C4' energy: -16.978
flat angles C4'-P-C4' energy: -18.681
flat angles P-C4'-P energy: -12.089
tors. eta vs tors. theta energy: -15.741
Dist. restrs. and SS energy: 2.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 42
Temperature: 1.028571
Total energy: -273.065118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.065118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.183707 (E_RNA)
where:
Base-Base interactions energy: -190.483
where: short stacking energy: -68.282
Base-Backbone interact. energy: -1.656
local terms energy: -84.044325
where:
bonds (distance) C4'-P energy: -18.499
bonds (distance) P-C4' energy: -16.481
flat angles C4'-P-C4' energy: -18.290
flat angles P-C4'-P energy: -17.705
tors. eta vs tors. theta energy: -13.070
Dist. restrs. and SS energy: 3.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 42
Temperature: 1.092857
Total energy: -235.521183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.521183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.279224 (E_RNA)
where:
Base-Base interactions energy: -167.433
where: short stacking energy: -59.537
Base-Backbone interact. energy: -0.305
local terms energy: -69.541219
where:
bonds (distance) C4'-P energy: -12.384
bonds (distance) P-C4' energy: -18.393
flat angles C4'-P-C4' energy: -15.358
flat angles P-C4'-P energy: -13.583
tors. eta vs tors. theta energy: -9.824
Dist. restrs. and SS energy: 1.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 42
Temperature: 1.157143
Total energy: -234.978767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.978767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.339988 (E_RNA)
where:
Base-Base interactions energy: -174.025
where: short stacking energy: -56.846
Base-Backbone interact. energy: -1.105
local terms energy: -65.210516
where:
bonds (distance) C4'-P energy: -16.909
bonds (distance) P-C4' energy: -13.633
flat angles C4'-P-C4' energy: -13.964
flat angles P-C4'-P energy: -8.537
tors. eta vs tors. theta energy: -12.168
Dist. restrs. and SS energy: 5.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 42
Temperature: 1.221429
Total energy: -206.389456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.389456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.526118 (E_RNA)
where:
Base-Base interactions energy: -144.774
where: short stacking energy: -49.919
Base-Backbone interact. energy: -1.613
local terms energy: -61.139495
where:
bonds (distance) C4'-P energy: -15.943
bonds (distance) P-C4' energy: -16.570
flat angles C4'-P-C4' energy: -14.449
flat angles P-C4'-P energy: -5.533
tors. eta vs tors. theta energy: -8.643
Dist. restrs. and SS energy: 1.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 42
Temperature: 1.285714
Total energy: -179.751676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.751676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.347284 (E_RNA)
where:
Base-Base interactions energy: -120.481
where: short stacking energy: -50.245
Base-Backbone interact. energy: -0.548
local terms energy: -65.317759
where:
bonds (distance) C4'-P energy: -15.498
bonds (distance) P-C4' energy: -16.828
flat angles C4'-P-C4' energy: -16.370
flat angles P-C4'-P energy: -8.691
tors. eta vs tors. theta energy: -7.931
Dist. restrs. and SS energy: 6.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -134.934441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.934441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.689055 (E_RNA)
where:
Base-Base interactions energy: -85.938
where: short stacking energy: -32.763
Base-Backbone interact. energy: -0.756
local terms energy: -54.995146
where:
bonds (distance) C4'-P energy: -14.837
bonds (distance) P-C4' energy: -21.507
flat angles C4'-P-C4' energy: -7.710
flat angles P-C4'-P energy: -12.833
tors. eta vs tors. theta energy: 1.892
Dist. restrs. and SS energy: 6.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -306.781154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.781154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.979848 (E_RNA)
where:
Base-Base interactions energy: -209.206
where: short stacking energy: -80.809
Base-Backbone interact. energy: -0.736
local terms energy: -97.038158
where:
bonds (distance) C4'-P energy: -19.650
bonds (distance) P-C4' energy: -21.832
flat angles C4'-P-C4' energy: -21.105
flat angles P-C4'-P energy: -11.342
tors. eta vs tors. theta energy: -23.109
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 43
Temperature: 0.964286
Total energy: -289.874262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.874262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.920023 (E_RNA)
where:
Base-Base interactions energy: -207.885
where: short stacking energy: -77.144
Base-Backbone interact. energy: -0.258
local terms energy: -85.777078
where:
bonds (distance) C4'-P energy: -18.424
bonds (distance) P-C4' energy: -19.506
flat angles C4'-P-C4' energy: -17.798
flat angles P-C4'-P energy: -17.538
tors. eta vs tors. theta energy: -12.510
Dist. restrs. and SS energy: 4.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 43
Temperature: 1.028571
Total energy: -261.265833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.265833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.371794 (E_RNA)
where:
Base-Base interactions energy: -186.547
where: short stacking energy: -74.025
Base-Backbone interact. energy: 0.234
local terms energy: -76.058869
where:
bonds (distance) C4'-P energy: -17.713
bonds (distance) P-C4' energy: -17.474
flat angles C4'-P-C4' energy: -15.605
flat angles P-C4'-P energy: -12.132
tors. eta vs tors. theta energy: -13.134
Dist. restrs. and SS energy: 1.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 43
Temperature: 1.092857
Total energy: -222.897546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.897546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.618332 (E_RNA)
where:
Base-Base interactions energy: -157.048
where: short stacking energy: -49.689
Base-Backbone interact. energy: 0.067
local terms energy: -66.637510
where:
bonds (distance) C4'-P energy: -17.405
bonds (distance) P-C4' energy: -13.331
flat angles C4'-P-C4' energy: -16.151
flat angles P-C4'-P energy: -13.973
tors. eta vs tors. theta energy: -5.777
Dist. restrs. and SS energy: 0.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 43
Temperature: 1.157143
Total energy: -249.657065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.657065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.023373 (E_RNA)
where:
Base-Base interactions energy: -180.129
where: short stacking energy: -69.055
Base-Backbone interact. energy: -0.590
local terms energy: -77.304138
where:
bonds (distance) C4'-P energy: -13.241
bonds (distance) P-C4' energy: -21.524
flat angles C4'-P-C4' energy: -17.854
flat angles P-C4'-P energy: -10.417
tors. eta vs tors. theta energy: -14.269
Dist. restrs. and SS energy: 8.366 (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: 6
=====================================
Write number: 43
Temperature: 1.221429
Total energy: -173.750223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.750223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.989167 (E_RNA)
where:
Base-Base interactions energy: -128.665
where: short stacking energy: -42.753
Base-Backbone interact. energy: 0.195
local terms energy: -51.519083
where:
bonds (distance) C4'-P energy: -15.150
bonds (distance) P-C4' energy: -19.998
flat angles C4'-P-C4' energy: -10.586
flat angles P-C4'-P energy: -10.015
tors. eta vs tors. theta energy: 4.231
Dist. restrs. and SS energy: 6.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 43
Temperature: 1.285714
Total energy: -195.201111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.201111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.212519 (E_RNA)
where:
Base-Base interactions energy: -145.963
where: short stacking energy: -55.819
Base-Backbone interact. energy: -0.565
local terms energy: -50.684738
where:
bonds (distance) C4'-P energy: -12.030
bonds (distance) P-C4' energy: -16.255
flat angles C4'-P-C4' energy: -12.219
flat angles P-C4'-P energy: -3.217
tors. eta vs tors. theta energy: -6.963
Dist. restrs. and SS energy: 2.011 (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: 1
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -146.609533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.609533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.172713 (E_RNA)
where:
Base-Base interactions energy: -95.685
where: short stacking energy: -39.941
Base-Backbone interact. energy: -1.626
local terms energy: -59.860992
where:
bonds (distance) C4'-P energy: -16.731
bonds (distance) P-C4' energy: -13.562
flat angles C4'-P-C4' energy: -19.115
flat angles P-C4'-P energy: -7.276
tors. eta vs tors. theta energy: -3.177
Dist. restrs. and SS energy: 10.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -307.242559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.242559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.566195 (E_RNA)
where:
Base-Base interactions energy: -219.701
where: short stacking energy: -85.935
Base-Backbone interact. energy: -0.145
local terms energy: -88.719852
where:
bonds (distance) C4'-P energy: -19.505
bonds (distance) P-C4' energy: -17.787
flat angles C4'-P-C4' energy: -16.225
flat angles P-C4'-P energy: -11.651
tors. eta vs tors. theta energy: -23.553
Dist. restrs. and SS energy: 1.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 44
Temperature: 0.964286
Total energy: -278.060098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.060098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.771929 (E_RNA)
where:
Base-Base interactions energy: -203.813
where: short stacking energy: -67.067
Base-Backbone interact. energy: -0.404
local terms energy: -75.555482
where:
bonds (distance) C4'-P energy: -19.757
bonds (distance) P-C4' energy: -19.315
flat angles C4'-P-C4' energy: -16.808
flat angles P-C4'-P energy: -6.913
tors. eta vs tors. theta energy: -12.763
Dist. restrs. and SS energy: 1.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 44
Temperature: 1.028571
Total energy: -256.059847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.059847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.231276 (E_RNA)
where:
Base-Base interactions energy: -175.330
where: short stacking energy: -71.654
Base-Backbone interact. energy: -0.174
local terms energy: -81.727571
where:
bonds (distance) C4'-P energy: -17.407
bonds (distance) P-C4' energy: -21.169
flat angles C4'-P-C4' energy: -20.404
flat angles P-C4'-P energy: -10.750
tors. eta vs tors. theta energy: -11.998
Dist. restrs. and SS energy: 1.171 (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: 3
=====================================
Write number: 44
Temperature: 1.092857
Total energy: -234.458382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.458382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.508029 (E_RNA)
where:
Base-Base interactions energy: -163.660
where: short stacking energy: -61.261
Base-Backbone interact. energy: -0.274
local terms energy: -74.573956
where:
bonds (distance) C4'-P energy: -19.489
bonds (distance) P-C4' energy: -17.836
flat angles C4'-P-C4' energy: -18.401
flat angles P-C4'-P energy: -12.587
tors. eta vs tors. theta energy: -6.261
Dist. restrs. and SS energy: 4.050 (S_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: 44
Temperature: 1.157143
Total energy: -246.292976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.292976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.227036 (E_RNA)
where:
Base-Base interactions energy: -164.047
where: short stacking energy: -68.452
Base-Backbone interact. energy: -0.296
local terms energy: -86.884663
where:
bonds (distance) C4'-P energy: -18.664
bonds (distance) P-C4' energy: -18.873
flat angles C4'-P-C4' energy: -20.029
flat angles P-C4'-P energy: -8.835
tors. eta vs tors. theta energy: -20.483
Dist. restrs. and SS energy: 4.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 44
Temperature: 1.221429
Total energy: -176.217126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.217126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.767227 (E_RNA)
where:
Base-Base interactions energy: -126.661
where: short stacking energy: -52.446
Base-Backbone interact. energy: -0.045
local terms energy: -59.061240
where:
bonds (distance) C4'-P energy: -7.419
bonds (distance) P-C4' energy: -20.316
flat angles C4'-P-C4' energy: -14.001
flat angles P-C4'-P energy: -14.318
tors. eta vs tors. theta energy: -3.007
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: 7, replica: 8
=====================================
Write number: 44
Temperature: 1.285714
Total energy: -207.980697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.980697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.277105 (E_RNA)
where:
Base-Base interactions energy: -157.018
where: short stacking energy: -52.383
Base-Backbone interact. energy: 0.153
local terms energy: -51.411319
where:
bonds (distance) C4'-P energy: -16.844
bonds (distance) P-C4' energy: -16.096
flat angles C4'-P-C4' energy: -6.541
flat angles P-C4'-P energy: -6.813
tors. eta vs tors. theta energy: -5.117
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -149.917443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.917443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.687644 (E_RNA)
where:
Base-Base interactions energy: -105.684
where: short stacking energy: -39.105
Base-Backbone interact. energy: -0.668
local terms energy: -50.335832
where:
bonds (distance) C4'-P energy: -6.257
bonds (distance) P-C4' energy: -10.582
flat angles C4'-P-C4' energy: -14.808
flat angles P-C4'-P energy: -11.226
tors. eta vs tors. theta energy: -7.464
Dist. restrs. and SS energy: 6.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -306.320974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.320974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.372721 (E_RNA)
where:
Base-Base interactions energy: -216.695
where: short stacking energy: -80.482
Base-Backbone interact. energy: -0.065
local terms energy: -89.612674
where:
bonds (distance) C4'-P energy: -19.966
bonds (distance) P-C4' energy: -17.915
flat angles C4'-P-C4' energy: -20.521
flat angles P-C4'-P energy: -11.171
tors. eta vs tors. theta energy: -20.041
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 45
Temperature: 0.964286
Total energy: -274.959991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.959991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.424272 (E_RNA)
where:
Base-Base interactions energy: -189.243
where: short stacking energy: -69.716
Base-Backbone interact. energy: -0.447
local terms energy: -86.734606
where:
bonds (distance) C4'-P energy: -21.790
bonds (distance) P-C4' energy: -19.676
flat angles C4'-P-C4' energy: -16.316
flat angles P-C4'-P energy: -13.129
tors. eta vs tors. theta energy: -15.824
Dist. restrs. and SS energy: 1.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 45
Temperature: 1.028571
Total energy: -276.636077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.636077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.666708 (E_RNA)
where:
Base-Base interactions energy: -203.141
where: short stacking energy: -75.935
Base-Backbone interact. energy: -0.464
local terms energy: -73.061560
where:
bonds (distance) C4'-P energy: -14.446
bonds (distance) P-C4' energy: -18.946
flat angles C4'-P-C4' energy: -20.687
flat angles P-C4'-P energy: -3.192
tors. eta vs tors. theta energy: -15.791
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 45
Temperature: 1.092857
Total energy: -238.172559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.172559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.790880 (E_RNA)
where:
Base-Base interactions energy: -174.313
where: short stacking energy: -70.326
Base-Backbone interact. energy: -0.578
local terms energy: -69.900306
where:
bonds (distance) C4'-P energy: -8.843
bonds (distance) P-C4' energy: -19.185
flat angles C4'-P-C4' energy: -15.238
flat angles P-C4'-P energy: -10.433
tors. eta vs tors. theta energy: -16.201
Dist. restrs. and SS energy: 6.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 45
Temperature: 1.157143
Total energy: -242.458865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.458865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.075458 (E_RNA)
where:
Base-Base interactions energy: -165.786
where: short stacking energy: -72.517
Base-Backbone interact. energy: -1.180
local terms energy: -81.109592
where:
bonds (distance) C4'-P energy: -18.853
bonds (distance) P-C4' energy: -17.609
flat angles C4'-P-C4' energy: -16.741
flat angles P-C4'-P energy: -14.313
tors. eta vs tors. theta energy: -13.594
Dist. restrs. and SS energy: 5.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 45
Temperature: 1.221429
Total energy: -223.766671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.766671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.789433 (E_RNA)
where:
Base-Base interactions energy: -158.752
where: short stacking energy: -63.958
Base-Backbone interact. energy: -0.261
local terms energy: -66.776493
where:
bonds (distance) C4'-P energy: -12.206
bonds (distance) P-C4' energy: -21.385
flat angles C4'-P-C4' energy: -21.805
flat angles P-C4'-P energy: -4.263
tors. eta vs tors. theta energy: -7.118
Dist. restrs. and SS energy: 2.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 45
Temperature: 1.285714
Total energy: -162.490904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.490904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.605358 (E_RNA)
where:
Base-Base interactions energy: -118.963
where: short stacking energy: -42.779
Base-Backbone interact. energy: 0.536
local terms energy: -53.178793
where:
bonds (distance) C4'-P energy: -9.846
bonds (distance) P-C4' energy: -13.101
flat angles C4'-P-C4' energy: -15.655
flat angles P-C4'-P energy: -12.491
tors. eta vs tors. theta energy: -2.085
Dist. restrs. and SS energy: 9.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -161.172562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.172562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.795276 (E_RNA)
where:
Base-Base interactions energy: -100.403
where: short stacking energy: -43.108
Base-Backbone interact. energy: -0.249
local terms energy: -67.143081
where:
bonds (distance) C4'-P energy: -20.162
bonds (distance) P-C4' energy: -20.555
flat angles C4'-P-C4' energy: -15.964
flat angles P-C4'-P energy: -7.574
tors. eta vs tors. theta energy: -2.888
Dist. restrs. and SS energy: 6.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -310.623288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.623288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.852126 (E_RNA)
where:
Base-Base interactions energy: -217.898
where: short stacking energy: -84.637
Base-Backbone interact. energy: -0.706
local terms energy: -92.248524
where:
bonds (distance) C4'-P energy: -17.925
bonds (distance) P-C4' energy: -23.431
flat angles C4'-P-C4' energy: -18.883
flat angles P-C4'-P energy: -12.323
tors. eta vs tors. theta energy: -19.688
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 46
Temperature: 0.964286
Total energy: -268.006319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.006319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.822099 (E_RNA)
where:
Base-Base interactions energy: -190.661
where: short stacking energy: -67.612
Base-Backbone interact. energy: -1.064
local terms energy: -78.097276
where:
bonds (distance) C4'-P energy: -13.552
bonds (distance) P-C4' energy: -19.531
flat angles C4'-P-C4' energy: -20.228
flat angles P-C4'-P energy: -13.136
tors. eta vs tors. theta energy: -11.650
Dist. restrs. and SS energy: 1.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 46
Temperature: 1.028571
Total energy: -283.431265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.431265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.723084 (E_RNA)
where:
Base-Base interactions energy: -200.976
where: short stacking energy: -76.349
Base-Backbone interact. energy: -0.367
local terms energy: -82.380101
where:
bonds (distance) C4'-P energy: -16.271
bonds (distance) P-C4' energy: -20.535
flat angles C4'-P-C4' energy: -20.962
flat angles P-C4'-P energy: -6.916
tors. eta vs tors. theta energy: -17.696
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 46
Temperature: 1.092857
Total energy: -247.235647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.235647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.374790 (E_RNA)
where:
Base-Base interactions energy: -187.712
where: short stacking energy: -81.510
Base-Backbone interact. energy: -0.460
local terms energy: -67.202640
where:
bonds (distance) C4'-P energy: -14.726
bonds (distance) P-C4' energy: -17.603
flat angles C4'-P-C4' energy: -14.168
flat angles P-C4'-P energy: -6.306
tors. eta vs tors. theta energy: -14.400
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: 5, replica: 3
=====================================
Write number: 46
Temperature: 1.157143
Total energy: -228.232434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.232434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.928251 (E_RNA)
where:
Base-Base interactions energy: -155.427
where: short stacking energy: -64.248
Base-Backbone interact. energy: -0.699
local terms energy: -77.802415
where:
bonds (distance) C4'-P energy: -15.983
bonds (distance) P-C4' energy: -20.117
flat angles C4'-P-C4' energy: -17.414
flat angles P-C4'-P energy: -9.186
tors. eta vs tors. theta energy: -15.103
Dist. restrs. and SS energy: 5.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 46
Temperature: 1.221429
Total energy: -224.381922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.381922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.959704 (E_RNA)
where:
Base-Base interactions energy: -162.950
where: short stacking energy: -54.845
Base-Backbone interact. energy: -0.307
local terms energy: -61.703037
where:
bonds (distance) C4'-P energy: -14.945
bonds (distance) P-C4' energy: -15.307
flat angles C4'-P-C4' energy: -14.454
flat angles P-C4'-P energy: -11.266
tors. eta vs tors. theta energy: -5.730
Dist. restrs. and SS energy: 0.578 (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: 6
=====================================
Write number: 46
Temperature: 1.285714
Total energy: -172.638700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.638700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.077328 (E_RNA)
where:
Base-Base interactions energy: -122.396
where: short stacking energy: -51.558
Base-Backbone interact. energy: 0.805
local terms energy: -55.486826
where:
bonds (distance) C4'-P energy: -8.635
bonds (distance) P-C4' energy: -12.675
flat angles C4'-P-C4' energy: -20.523
flat angles P-C4'-P energy: -7.049
tors. eta vs tors. theta energy: -6.605
Dist. restrs. and SS energy: 4.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -160.526470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.526470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.854073 (E_RNA)
where:
Base-Base interactions energy: -106.099
where: short stacking energy: -50.021
Base-Backbone interact. energy: 0.005
local terms energy: -64.759749
where:
bonds (distance) C4'-P energy: -15.575
bonds (distance) P-C4' energy: -14.938
flat angles C4'-P-C4' energy: -14.951
flat angles P-C4'-P energy: -10.708
tors. eta vs tors. theta energy: -8.588
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)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -312.032512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.032512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.138639 (E_RNA)
where:
Base-Base interactions energy: -223.721
where: short stacking energy: -82.444
Base-Backbone interact. energy: -0.515
local terms energy: -87.901888
where:
bonds (distance) C4'-P energy: -19.330
bonds (distance) P-C4' energy: -18.401
flat angles C4'-P-C4' energy: -18.475
flat angles P-C4'-P energy: -10.340
tors. eta vs tors. theta energy: -21.356
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 47
Temperature: 0.964286
Total energy: -314.992850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.992850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.813716 (E_RNA)
where:
Base-Base interactions energy: -233.099
where: short stacking energy: -87.476
Base-Backbone interact. energy: -0.750
local terms energy: -82.964783
where:
bonds (distance) C4'-P energy: -17.675
bonds (distance) P-C4' energy: -16.824
flat angles C4'-P-C4' energy: -16.131
flat angles P-C4'-P energy: -13.811
tors. eta vs tors. theta energy: -18.524
Dist. restrs. and SS energy: 1.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 47
Temperature: 1.028571
Total energy: -255.985185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.985185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.115585 (E_RNA)
where:
Base-Base interactions energy: -177.098
where: short stacking energy: -66.755
Base-Backbone interact. energy: -0.962
local terms energy: -79.055209
where:
bonds (distance) C4'-P energy: -18.825
bonds (distance) P-C4' energy: -18.006
flat angles C4'-P-C4' energy: -15.991
flat angles P-C4'-P energy: -12.922
tors. eta vs tors. theta energy: -13.311
Dist. restrs. and SS energy: 1.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 47
Temperature: 1.092857
Total energy: -232.308009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.308009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.156304 (E_RNA)
where:
Base-Base interactions energy: -166.021
where: short stacking energy: -71.537
Base-Backbone interact. energy: 2.943
local terms energy: -76.078095
where:
bonds (distance) C4'-P energy: -10.884
bonds (distance) P-C4' energy: -18.416
flat angles C4'-P-C4' energy: -19.381
flat angles P-C4'-P energy: -14.547
tors. eta vs tors. theta energy: -12.850
Dist. restrs. and SS energy: 6.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 47
Temperature: 1.157143
Total energy: -232.537293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.537293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.229426 (E_RNA)
where:
Base-Base interactions energy: -162.695
where: short stacking energy: -66.764
Base-Backbone interact. energy: -1.088
local terms energy: -75.446088
where:
bonds (distance) C4'-P energy: -16.528
bonds (distance) P-C4' energy: -21.426
flat angles C4'-P-C4' energy: -15.722
flat angles P-C4'-P energy: -3.283
tors. eta vs tors. theta energy: -18.487
Dist. restrs. and SS energy: 6.692 (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: 47
Temperature: 1.221429
Total energy: -238.164302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.164302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.355550 (E_RNA)
where:
Base-Base interactions energy: -163.723
where: short stacking energy: -65.026
Base-Backbone interact. energy: 0.434
local terms energy: -77.066721
where:
bonds (distance) C4'-P energy: -15.053
bonds (distance) P-C4' energy: -19.703
flat angles C4'-P-C4' energy: -16.836
flat angles P-C4'-P energy: -13.436
tors. eta vs tors. theta energy: -12.038
Dist. restrs. and SS energy: 2.191 (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: 6
=====================================
Write number: 47
Temperature: 1.285714
Total energy: -174.005614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.005614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.547416 (E_RNA)
where:
Base-Base interactions energy: -122.198
where: short stacking energy: -51.556
Base-Backbone interact. energy: -0.030
local terms energy: -56.319046
where:
bonds (distance) C4'-P energy: -10.261
bonds (distance) P-C4' energy: -19.578
flat angles C4'-P-C4' energy: -14.149
flat angles P-C4'-P energy: -8.407
tors. eta vs tors. theta energy: -3.924
Dist. restrs. and SS energy: 4.542 (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: 1
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -155.959812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.959812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.091316 (E_RNA)
where:
Base-Base interactions energy: -100.405
where: short stacking energy: -46.499
Base-Backbone interact. energy: -0.645
local terms energy: -60.040769
where:
bonds (distance) C4'-P energy: -11.097
bonds (distance) P-C4' energy: -20.343
flat angles C4'-P-C4' energy: -21.109
flat angles P-C4'-P energy: -6.650
tors. eta vs tors. theta energy: -0.842
Dist. restrs. and SS energy: 5.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -313.288998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.288998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.420960 (E_RNA)
where:
Base-Base interactions energy: -227.329
where: short stacking energy: -83.198
Base-Backbone interact. energy: -1.363
local terms energy: -84.729381
where:
bonds (distance) C4'-P energy: -16.822
bonds (distance) P-C4' energy: -21.324
flat angles C4'-P-C4' energy: -15.342
flat angles P-C4'-P energy: -13.937
tors. eta vs tors. theta energy: -17.304
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 48
Temperature: 0.964286
Total energy: -306.940721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.940721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.041201 (E_RNA)
where:
Base-Base interactions energy: -218.649
where: short stacking energy: -79.074
Base-Backbone interact. energy: -0.288
local terms energy: -88.104555
where:
bonds (distance) C4'-P energy: -18.321
bonds (distance) P-C4' energy: -21.818
flat angles C4'-P-C4' energy: -18.719
flat angles P-C4'-P energy: -12.684
tors. eta vs tors. theta energy: -16.563
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 48
Temperature: 1.028571
Total energy: -285.356117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.356117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.848251 (E_RNA)
where:
Base-Base interactions energy: -213.323
where: short stacking energy: -65.327
Base-Backbone interact. energy: -0.347
local terms energy: -72.178127
where:
bonds (distance) C4'-P energy: -13.928
bonds (distance) P-C4' energy: -15.720
flat angles C4'-P-C4' energy: -14.980
flat angles P-C4'-P energy: -14.249
tors. eta vs tors. theta energy: -13.302
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 48
Temperature: 1.092857
Total energy: -245.289911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.289911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.221877 (E_RNA)
where:
Base-Base interactions energy: -156.123
where: short stacking energy: -67.319
Base-Backbone interact. energy: -0.409
local terms energy: -93.689962
where:
bonds (distance) C4'-P energy: -19.810
bonds (distance) P-C4' energy: -21.893
flat angles C4'-P-C4' energy: -21.071
flat angles P-C4'-P energy: -13.842
tors. eta vs tors. theta energy: -17.073
Dist. restrs. and SS energy: 4.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 48
Temperature: 1.157143
Total energy: -230.478660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.478660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.046616 (E_RNA)
where:
Base-Base interactions energy: -160.645
where: short stacking energy: -60.957
Base-Backbone interact. energy: 1.051
local terms energy: -72.452184
where:
bonds (distance) C4'-P energy: -10.762
bonds (distance) P-C4' energy: -19.831
flat angles C4'-P-C4' energy: -19.443
flat angles P-C4'-P energy: -10.568
tors. eta vs tors. theta energy: -11.849
Dist. restrs. and SS energy: 1.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 48
Temperature: 1.221429
Total energy: -234.001176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.001176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.636065 (E_RNA)
where:
Base-Base interactions energy: -171.062
where: short stacking energy: -73.383
Base-Backbone interact. energy: -0.353
local terms energy: -70.220897
where:
bonds (distance) C4'-P energy: -16.353
bonds (distance) P-C4' energy: -16.808
flat angles C4'-P-C4' energy: -13.101
flat angles P-C4'-P energy: -8.854
tors. eta vs tors. theta energy: -15.104
Dist. restrs. and SS energy: 7.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 48
Temperature: 1.285714
Total energy: -200.178576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.178576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.337533 (E_RNA)
where:
Base-Base interactions energy: -140.446
where: short stacking energy: -60.662
Base-Backbone interact. energy: 2.996
local terms energy: -64.886853
where:
bonds (distance) C4'-P energy: -12.367
bonds (distance) P-C4' energy: -18.626
flat angles C4'-P-C4' energy: -14.634
flat angles P-C4'-P energy: -10.572
tors. eta vs tors. theta energy: -8.688
Dist. restrs. and SS energy: 2.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -156.925226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.925226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.206380 (E_RNA)
where:
Base-Base interactions energy: -103.233
where: short stacking energy: -35.399
Base-Backbone interact. energy: -0.397
local terms energy: -57.577133
where:
bonds (distance) C4'-P energy: -16.695
bonds (distance) P-C4' energy: -13.906
flat angles C4'-P-C4' energy: -19.982
flat angles P-C4'-P energy: -4.103
tors. eta vs tors. theta energy: -2.891
Dist. restrs. and SS energy: 4.281 (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: 5
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -309.907848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.907848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.025116 (E_RNA)
where:
Base-Base interactions energy: -222.901
where: short stacking energy: -89.871
Base-Backbone interact. energy: -1.032
local terms energy: -86.091847
where:
bonds (distance) C4'-P energy: -17.792
bonds (distance) P-C4' energy: -19.354
flat angles C4'-P-C4' energy: -17.456
flat angles P-C4'-P energy: -12.352
tors. eta vs tors. theta energy: -19.139
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 49
Temperature: 0.964286
Total energy: -304.647897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.647897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.706016 (E_RNA)
where:
Base-Base interactions energy: -223.599
where: short stacking energy: -83.000
Base-Backbone interact. energy: -1.264
local terms energy: -79.842158
where:
bonds (distance) C4'-P energy: -18.719
bonds (distance) P-C4' energy: -13.098
flat angles C4'-P-C4' energy: -21.931
flat angles P-C4'-P energy: -8.706
tors. eta vs tors. theta energy: -17.388
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 49
Temperature: 1.028571
Total energy: -300.474442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.474442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.646641 (E_RNA)
where:
Base-Base interactions energy: -220.460
where: short stacking energy: -68.566
Base-Backbone interact. energy: -1.361
local terms energy: -78.826108
where:
bonds (distance) C4'-P energy: -17.844
bonds (distance) P-C4' energy: -18.798
flat angles C4'-P-C4' energy: -14.632
flat angles P-C4'-P energy: -12.115
tors. eta vs tors. theta energy: -15.437
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 49
Temperature: 1.092857
Total energy: -245.084770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.084770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.656014 (E_RNA)
where:
Base-Base interactions energy: -158.561
where: short stacking energy: -73.706
Base-Backbone interact. energy: -0.781
local terms energy: -87.314860
where:
bonds (distance) C4'-P energy: -19.190
bonds (distance) P-C4' energy: -20.296
flat angles C4'-P-C4' energy: -20.032
flat angles P-C4'-P energy: -13.830
tors. eta vs tors. theta energy: -13.968
Dist. restrs. and SS energy: 1.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 49
Temperature: 1.157143
Total energy: -229.262258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.262258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.044076 (E_RNA)
where:
Base-Base interactions energy: -157.047
where: short stacking energy: -65.357
Base-Backbone interact. energy: -0.595
local terms energy: -76.402191
where:
bonds (distance) C4'-P energy: -16.905
bonds (distance) P-C4' energy: -17.980
flat angles C4'-P-C4' energy: -19.379
flat angles P-C4'-P energy: -7.625
tors. eta vs tors. theta energy: -14.514
Dist. restrs. and SS energy: 4.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 49
Temperature: 1.221429
Total energy: -216.036752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.036752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.176386 (E_RNA)
where:
Base-Base interactions energy: -148.380
where: short stacking energy: -60.298
Base-Backbone interact. energy: 0.895
local terms energy: -76.691523
where:
bonds (distance) C4'-P energy: -18.758
bonds (distance) P-C4' energy: -20.189
flat angles C4'-P-C4' energy: -9.464
flat angles P-C4'-P energy: -13.551
tors. eta vs tors. theta energy: -14.729
Dist. restrs. and SS energy: 8.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 49
Temperature: 1.285714
Total energy: -166.777829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.777829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.936351 (E_RNA)
where:
Base-Base interactions energy: -126.121
where: short stacking energy: -53.509
Base-Backbone interact. energy: 0.215
local terms energy: -45.030068
where:
bonds (distance) C4'-P energy: -9.784
bonds (distance) P-C4' energy: -9.791
flat angles C4'-P-C4' energy: -15.552
flat angles P-C4'-P energy: -6.601
tors. eta vs tors. theta energy: -3.303
Dist. restrs. and SS energy: 4.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -155.788856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.788856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.671568 (E_RNA)
where:
Base-Base interactions energy: -109.095
where: short stacking energy: -42.714
Base-Backbone interact. energy: 0.071
local terms energy: -54.647212
where:
bonds (distance) C4'-P energy: -12.372
bonds (distance) P-C4' energy: -21.280
flat angles C4'-P-C4' energy: -12.470
flat angles P-C4'-P energy: -4.382
tors. eta vs tors. theta energy: -4.143
Dist. restrs. and SS energy: 7.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -318.587052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.587052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.788145 (E_RNA)
where:
Base-Base interactions energy: -235.126
where: short stacking energy: -85.825
Base-Backbone interact. energy: -0.461
local terms energy: -83.201784
where:
bonds (distance) C4'-P energy: -16.246
bonds (distance) P-C4' energy: -19.451
flat angles C4'-P-C4' energy: -18.311
flat angles P-C4'-P energy: -13.799
tors. eta vs tors. theta energy: -15.394
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 50
Temperature: 0.964286
Total energy: -300.824432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.824432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.005322 (E_RNA)
where:
Base-Base interactions energy: -213.223
where: short stacking energy: -82.275
Base-Backbone interact. energy: -0.849
local terms energy: -86.933164
where:
bonds (distance) C4'-P energy: -18.676
bonds (distance) P-C4' energy: -21.025
flat angles C4'-P-C4' energy: -15.797
flat angles P-C4'-P energy: -12.691
tors. eta vs tors. theta energy: -18.745
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 50
Temperature: 1.028571
Total energy: -297.199618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.199618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.319508 (E_RNA)
where:
Base-Base interactions energy: -222.677
where: short stacking energy: -70.885
Base-Backbone interact. energy: -1.788
local terms energy: -72.855150
where:
bonds (distance) C4'-P energy: -13.675
bonds (distance) P-C4' energy: -14.488
flat angles C4'-P-C4' energy: -15.380
flat angles P-C4'-P energy: -13.868
tors. eta vs tors. theta energy: -15.445
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 50
Temperature: 1.092857
Total energy: -230.018259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.018259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.520668 (E_RNA)
where:
Base-Base interactions energy: -149.166
where: short stacking energy: -55.984
Base-Backbone interact. energy: -0.029
local terms energy: -81.326272
where:
bonds (distance) C4'-P energy: -15.240
bonds (distance) P-C4' energy: -20.609
flat angles C4'-P-C4' energy: -16.092
flat angles P-C4'-P energy: -13.792
tors. eta vs tors. theta energy: -15.593
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 50
Temperature: 1.157143
Total energy: -234.308932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.308932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.094966 (E_RNA)
where:
Base-Base interactions energy: -164.292
where: short stacking energy: -72.072
Base-Backbone interact. energy: -0.461
local terms energy: -75.341977
where:
bonds (distance) C4'-P energy: -16.983
bonds (distance) P-C4' energy: -16.828
flat angles C4'-P-C4' energy: -11.206
flat angles P-C4'-P energy: -13.640
tors. eta vs tors. theta energy: -16.685
Dist. restrs. and SS energy: 5.786 (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: 7
=====================================
Write number: 50
Temperature: 1.221429
Total energy: -215.326119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.326119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.829879 (E_RNA)
where:
Base-Base interactions energy: -156.665
where: short stacking energy: -56.405
Base-Backbone interact. energy: -0.710
local terms energy: -61.454519
where:
bonds (distance) C4'-P energy: -12.347
bonds (distance) P-C4' energy: -16.256
flat angles C4'-P-C4' energy: -10.090
flat angles P-C4'-P energy: -11.086
tors. eta vs tors. theta energy: -11.675
Dist. restrs. and SS energy: 3.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 50
Temperature: 1.285714
Total energy: -161.254022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.254022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.991050 (E_RNA)
where:
Base-Base interactions energy: -111.659
where: short stacking energy: -48.790
Base-Backbone interact. energy: -1.610
local terms energy: -50.721820
where:
bonds (distance) C4'-P energy: -12.566
bonds (distance) P-C4' energy: -17.622
flat angles C4'-P-C4' energy: -7.785
flat angles P-C4'-P energy: -6.021
tors. eta vs tors. theta energy: -6.727
Dist. restrs. and SS energy: 2.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -158.986435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.986435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.365452 (E_RNA)
where:
Base-Base interactions energy: -123.213
where: short stacking energy: -48.564
Base-Backbone interact. energy: 0.698
local terms energy: -39.850380
where:
bonds (distance) C4'-P energy: -9.695
bonds (distance) P-C4' energy: -16.901
flat angles C4'-P-C4' energy: -12.163
flat angles P-C4'-P energy: -4.158
tors. eta vs tors. theta energy: 3.067
Dist. restrs. and SS energy: 3.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -317.853441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.853441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.090692 (E_RNA)
where:
Base-Base interactions energy: -232.224
where: short stacking energy: -81.546
Base-Backbone interact. energy: 0.274
local terms energy: -86.140832
where:
bonds (distance) C4'-P energy: -17.178
bonds (distance) P-C4' energy: -18.460
flat angles C4'-P-C4' energy: -16.954
flat angles P-C4'-P energy: -14.617
tors. eta vs tors. theta energy: -18.932
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 51
Temperature: 0.964286
Total energy: -296.785506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.785506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.986900 (E_RNA)
where:
Base-Base interactions energy: -215.846
where: short stacking energy: -73.979
Base-Backbone interact. energy: -0.870
local terms energy: -80.270825
where:
bonds (distance) C4'-P energy: -19.799
bonds (distance) P-C4' energy: -21.029
flat angles C4'-P-C4' energy: -18.180
flat angles P-C4'-P energy: -9.175
tors. eta vs tors. theta energy: -12.088
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 51
Temperature: 1.028571
Total energy: -288.494770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.494770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.727927 (E_RNA)
where:
Base-Base interactions energy: -204.950
where: short stacking energy: -69.977
Base-Backbone interact. energy: -0.445
local terms energy: -83.332067
where:
bonds (distance) C4'-P energy: -18.767
bonds (distance) P-C4' energy: -16.483
flat angles C4'-P-C4' energy: -16.590
flat angles P-C4'-P energy: -13.930
tors. eta vs tors. theta energy: -17.563
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 51
Temperature: 1.092857
Total energy: -227.996271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.996271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.396963 (E_RNA)
where:
Base-Base interactions energy: -153.408
where: short stacking energy: -58.289
Base-Backbone interact. energy: -0.357
local terms energy: -80.631522
where:
bonds (distance) C4'-P energy: -19.969
bonds (distance) P-C4' energy: -21.976
flat angles C4'-P-C4' energy: -16.371
flat angles P-C4'-P energy: -14.544
tors. eta vs tors. theta energy: -7.772
Dist. restrs. and SS energy: 6.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 51
Temperature: 1.157143
Total energy: -212.156613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.156613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.125278 (E_RNA)
where:
Base-Base interactions energy: -140.912
where: short stacking energy: -50.898
Base-Backbone interact. energy: -0.477
local terms energy: -72.736335
where:
bonds (distance) C4'-P energy: -18.906
bonds (distance) P-C4' energy: -17.080
flat angles C4'-P-C4' energy: -18.076
flat angles P-C4'-P energy: -8.832
tors. eta vs tors. theta energy: -9.842
Dist. restrs. and SS energy: 1.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 51
Temperature: 1.221429
Total energy: -221.064529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.064529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.328619 (E_RNA)
where:
Base-Base interactions energy: -157.396
where: short stacking energy: -56.966
Base-Backbone interact. energy: 0.839
local terms energy: -68.771522
where:
bonds (distance) C4'-P energy: -18.486
bonds (distance) P-C4' energy: -16.760
flat angles C4'-P-C4' energy: -13.184
flat angles P-C4'-P energy: -13.207
tors. eta vs tors. theta energy: -7.134
Dist. restrs. and SS energy: 4.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 51
Temperature: 1.285714
Total energy: -171.568673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.568673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.111148 (E_RNA)
where:
Base-Base interactions energy: -111.367
where: short stacking energy: -32.991
Base-Backbone interact. energy: -2.345
local terms energy: -61.399365
where:
bonds (distance) C4'-P energy: -16.728
bonds (distance) P-C4' energy: -11.931
flat angles C4'-P-C4' energy: -17.643
flat angles P-C4'-P energy: -8.419
tors. eta vs tors. theta energy: -6.678
Dist. restrs. and SS energy: 3.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -187.037523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.037523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.232466 (E_RNA)
where:
Base-Base interactions energy: -128.398
where: short stacking energy: -38.715
Base-Backbone interact. energy: -0.336
local terms energy: -62.498999
where:
bonds (distance) C4'-P energy: -13.721
bonds (distance) P-C4' energy: -20.029
flat angles C4'-P-C4' energy: -12.848
flat angles P-C4'-P energy: -8.339
tors. eta vs tors. theta energy: -7.563
Dist. restrs. and SS energy: 4.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -299.497006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.497006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.736768 (E_RNA)
where:
Base-Base interactions energy: -220.383
where: short stacking energy: -75.921
Base-Backbone interact. energy: -0.793
local terms energy: -78.560916
where:
bonds (distance) C4'-P energy: -18.690
bonds (distance) P-C4' energy: -16.619
flat angles C4'-P-C4' energy: -15.986
flat angles P-C4'-P energy: -11.284
tors. eta vs tors. theta energy: -15.982
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 52
Temperature: 0.964286
Total energy: -317.732159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.732159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.732159 (E_RNA)
where:
Base-Base interactions energy: -223.061
where: short stacking energy: -76.848
Base-Backbone interact. energy: 0.128
local terms energy: -94.799155
where:
bonds (distance) C4'-P energy: -20.835
bonds (distance) P-C4' energy: -20.945
flat angles C4'-P-C4' energy: -19.807
flat angles P-C4'-P energy: -16.792
tors. eta vs tors. theta energy: -16.421
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 52
Temperature: 1.028571
Total energy: -296.944504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.944504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.146852 (E_RNA)
where:
Base-Base interactions energy: -211.719
where: short stacking energy: -72.764
Base-Backbone interact. energy: -0.467
local terms energy: -84.960954
where:
bonds (distance) C4'-P energy: -13.937
bonds (distance) P-C4' energy: -21.648
flat angles C4'-P-C4' energy: -18.748
flat angles P-C4'-P energy: -11.560
tors. eta vs tors. theta energy: -19.068
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 52
Temperature: 1.092857
Total energy: -246.883498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.883498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.073605 (E_RNA)
where:
Base-Base interactions energy: -171.289
where: short stacking energy: -65.074
Base-Backbone interact. energy: -0.784
local terms energy: -79.000947
where:
bonds (distance) C4'-P energy: -14.384
bonds (distance) P-C4' energy: -18.649
flat angles C4'-P-C4' energy: -17.250
flat angles P-C4'-P energy: -14.239
tors. eta vs tors. theta energy: -14.480
Dist. restrs. and SS energy: 4.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 52
Temperature: 1.157143
Total energy: -216.480527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.480527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.664050 (E_RNA)
where:
Base-Base interactions energy: -156.711
where: short stacking energy: -53.518
Base-Backbone interact. energy: -0.519
local terms energy: -64.434358
where:
bonds (distance) C4'-P energy: -17.028
bonds (distance) P-C4' energy: -16.185
flat angles C4'-P-C4' energy: -14.532
flat angles P-C4'-P energy: -11.100
tors. eta vs tors. theta energy: -5.589
Dist. restrs. and SS energy: 5.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 52
Temperature: 1.221429
Total energy: -226.237783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.237783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.249917 (E_RNA)
where:
Base-Base interactions energy: -154.993
where: short stacking energy: -66.569
Base-Backbone interact. energy: -0.338
local terms energy: -71.918576
where:
bonds (distance) C4'-P energy: -15.149
bonds (distance) P-C4' energy: -16.357
flat angles C4'-P-C4' energy: -18.308
flat angles P-C4'-P energy: -7.843
tors. eta vs tors. theta energy: -14.262
Dist. restrs. and SS energy: 1.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 52
Temperature: 1.285714
Total energy: -187.884791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.884791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.119262 (E_RNA)
where:
Base-Base interactions energy: -140.881
where: short stacking energy: -37.223
Base-Backbone interact. energy: 0.055
local terms energy: -49.293951
where:
bonds (distance) C4'-P energy: -16.403
bonds (distance) P-C4' energy: -6.422
flat angles C4'-P-C4' energy: -15.004
flat angles P-C4'-P energy: -8.691
tors. eta vs tors. theta energy: -2.774
Dist. restrs. and SS energy: 2.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -177.827463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.827463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.559837 (E_RNA)
where:
Base-Base interactions energy: -124.347
where: short stacking energy: -46.544
Base-Backbone interact. energy: -0.725
local terms energy: -54.488430
where:
bonds (distance) C4'-P energy: -10.748
bonds (distance) P-C4' energy: -16.356
flat angles C4'-P-C4' energy: -13.945
flat angles P-C4'-P energy: -5.560
tors. eta vs tors. theta energy: -7.879
Dist. restrs. and SS energy: 1.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -308.725155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.725155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.865610 (E_RNA)
where:
Base-Base interactions energy: -219.888
where: short stacking energy: -69.914
Base-Backbone interact. energy: -2.440
local terms energy: -86.537113
where:
bonds (distance) C4'-P energy: -17.929
bonds (distance) P-C4' energy: -22.244
flat angles C4'-P-C4' energy: -17.396
flat angles P-C4'-P energy: -12.914
tors. eta vs tors. theta energy: -16.056
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 53
Temperature: 0.964286
Total energy: -305.814513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.814513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.859578 (E_RNA)
where:
Base-Base interactions energy: -224.108
where: short stacking energy: -78.110
Base-Backbone interact. energy: -1.191
local terms energy: -80.561289
where:
bonds (distance) C4'-P energy: -14.205
bonds (distance) P-C4' energy: -17.487
flat angles C4'-P-C4' energy: -15.499
flat angles P-C4'-P energy: -16.538
tors. eta vs tors. theta energy: -16.832
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 53
Temperature: 1.028571
Total energy: -294.461515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.461515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.017261 (E_RNA)
where:
Base-Base interactions energy: -214.356
where: short stacking energy: -76.073
Base-Backbone interact. energy: 0.294
local terms energy: -80.955285
where:
bonds (distance) C4'-P energy: -18.254
bonds (distance) P-C4' energy: -19.048
flat angles C4'-P-C4' energy: -13.428
flat angles P-C4'-P energy: -15.328
tors. eta vs tors. theta energy: -14.897
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 53
Temperature: 1.092857
Total energy: -245.185869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.185869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.007763 (E_RNA)
where:
Base-Base interactions energy: -186.565
where: short stacking energy: -60.975
Base-Backbone interact. energy: 1.115
local terms energy: -67.558017
where:
bonds (distance) C4'-P energy: -14.604
bonds (distance) P-C4' energy: -17.949
flat angles C4'-P-C4' energy: -9.515
flat angles P-C4'-P energy: -15.513
tors. eta vs tors. theta energy: -9.977
Dist. restrs. and SS energy: 7.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 53
Temperature: 1.157143
Total energy: -215.826825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.826825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.443504 (E_RNA)
where:
Base-Base interactions energy: -147.985
where: short stacking energy: -57.800
Base-Backbone interact. energy: 0.996
local terms energy: -74.454550
where:
bonds (distance) C4'-P energy: -15.460
bonds (distance) P-C4' energy: -17.920
flat angles C4'-P-C4' energy: -17.043
flat angles P-C4'-P energy: -12.035
tors. eta vs tors. theta energy: -11.997
Dist. restrs. and SS energy: 5.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 53
Temperature: 1.221429
Total energy: -219.559881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.559881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.177993 (E_RNA)
where:
Base-Base interactions energy: -152.824
where: short stacking energy: -63.221
Base-Backbone interact. energy: -1.265
local terms energy: -67.088452
where:
bonds (distance) C4'-P energy: -16.076
bonds (distance) P-C4' energy: -19.583
flat angles C4'-P-C4' energy: -14.665
flat angles P-C4'-P energy: -10.421
tors. eta vs tors. theta energy: -6.343
Dist. restrs. and SS energy: 1.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 53
Temperature: 1.285714
Total energy: -190.805513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.805513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.731566 (E_RNA)
where:
Base-Base interactions energy: -135.601
where: short stacking energy: -39.343
Base-Backbone interact. energy: 0.433
local terms energy: -57.562851
where:
bonds (distance) C4'-P energy: -15.265
bonds (distance) P-C4' energy: -17.037
flat angles C4'-P-C4' energy: -15.052
flat angles P-C4'-P energy: -12.697
tors. eta vs tors. theta energy: 2.488
Dist. restrs. and SS energy: 1.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -156.496086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.496086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.760781 (E_RNA)
where:
Base-Base interactions energy: -102.556
where: short stacking energy: -34.514
Base-Backbone interact. energy: -0.345
local terms energy: -57.859207
where:
bonds (distance) C4'-P energy: -16.598
bonds (distance) P-C4' energy: -17.091
flat angles C4'-P-C4' energy: -13.669
flat angles P-C4'-P energy: -6.706
tors. eta vs tors. theta energy: -3.795
Dist. restrs. and SS energy: 4.265 (S_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: 54
Temperature: 0.900000
Total energy: -318.205923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.205923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.813775 (E_RNA)
where:
Base-Base interactions energy: -233.098
where: short stacking energy: -84.851
Base-Backbone interact. energy: -0.913
local terms energy: -84.802226
where:
bonds (distance) C4'-P energy: -18.701
bonds (distance) P-C4' energy: -14.197
flat angles C4'-P-C4' energy: -17.790
flat angles P-C4'-P energy: -14.794
tors. eta vs tors. theta energy: -19.320
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 54
Temperature: 0.964286
Total energy: -306.394497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.394497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.476872 (E_RNA)
where:
Base-Base interactions energy: -226.539
where: short stacking energy: -74.820
Base-Backbone interact. energy: -1.516
local terms energy: -78.422034
where:
bonds (distance) C4'-P energy: -17.323
bonds (distance) P-C4' energy: -15.662
flat angles C4'-P-C4' energy: -16.001
flat angles P-C4'-P energy: -14.411
tors. eta vs tors. theta energy: -15.025
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 54
Temperature: 1.028571
Total energy: -302.940551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.940551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.053511 (E_RNA)
where:
Base-Base interactions energy: -215.919
where: short stacking energy: -78.440
Base-Backbone interact. energy: -0.812
local terms energy: -86.322928
where:
bonds (distance) C4'-P energy: -14.702
bonds (distance) P-C4' energy: -22.483
flat angles C4'-P-C4' energy: -17.660
flat angles P-C4'-P energy: -14.655
tors. eta vs tors. theta energy: -16.823
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 54
Temperature: 1.092857
Total energy: -244.969951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.969951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.419647 (E_RNA)
where:
Base-Base interactions energy: -179.819
where: short stacking energy: -62.138
Base-Backbone interact. energy: 0.789
local terms energy: -74.389838
where:
bonds (distance) C4'-P energy: -17.052
bonds (distance) P-C4' energy: -22.224
flat angles C4'-P-C4' energy: -12.232
flat angles P-C4'-P energy: -10.296
tors. eta vs tors. theta energy: -12.587
Dist. restrs. and SS energy: 8.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 54
Temperature: 1.157143
Total energy: -222.067254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.067254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.838405 (E_RNA)
where:
Base-Base interactions energy: -151.869
where: short stacking energy: -73.462
Base-Backbone interact. energy: 0.376
local terms energy: -80.346108
where:
bonds (distance) C4'-P energy: -14.483
bonds (distance) P-C4' energy: -14.428
flat angles C4'-P-C4' energy: -18.857
flat angles P-C4'-P energy: -16.143
tors. eta vs tors. theta energy: -16.436
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: 6, replica: 8
=====================================
Write number: 54
Temperature: 1.221429
Total energy: -201.039372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.039372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.994316 (E_RNA)
where:
Base-Base interactions energy: -137.545
where: short stacking energy: -48.954
Base-Backbone interact. energy: -1.617
local terms energy: -64.832552
where:
bonds (distance) C4'-P energy: -12.063
bonds (distance) P-C4' energy: -14.720
flat angles C4'-P-C4' energy: -20.683
flat angles P-C4'-P energy: -11.470
tors. eta vs tors. theta energy: -5.896
Dist. restrs. and SS energy: 2.955 (S_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: 54
Temperature: 1.285714
Total energy: -195.149924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.149924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.264797 (E_RNA)
where:
Base-Base interactions energy: -141.895
where: short stacking energy: -42.601
Base-Backbone interact. energy: 1.131
local terms energy: -56.501349
where:
bonds (distance) C4'-P energy: -13.796
bonds (distance) P-C4' energy: -18.456
flat angles C4'-P-C4' energy: -9.682
flat angles P-C4'-P energy: -14.146
tors. eta vs tors. theta energy: -0.422
Dist. restrs. and SS energy: 2.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -147.561758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.561758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.363136 (E_RNA)
where:
Base-Base interactions energy: -93.494
where: short stacking energy: -38.372
Base-Backbone interact. energy: 3.266
local terms energy: -64.135003
where:
bonds (distance) C4'-P energy: -19.295
bonds (distance) P-C4' energy: -19.347
flat angles C4'-P-C4' energy: -14.530
flat angles P-C4'-P energy: -7.553
tors. eta vs tors. theta energy: -3.409
Dist. restrs. and SS energy: 6.801 (S_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: 55
Temperature: 0.900000
Total energy: -321.788222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.788222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.913271 (E_RNA)
where:
Base-Base interactions energy: -234.030
where: short stacking energy: -85.434
Base-Backbone interact. energy: -0.192
local terms energy: -87.691112
where:
bonds (distance) C4'-P energy: -20.527
bonds (distance) P-C4' energy: -20.692
flat angles C4'-P-C4' energy: -14.676
flat angles P-C4'-P energy: -11.880
tors. eta vs tors. theta energy: -19.916
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 55
Temperature: 0.964286
Total energy: -313.211905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.211905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.382039 (E_RNA)
where:
Base-Base interactions energy: -224.357
where: short stacking energy: -76.536
Base-Backbone interact. energy: -1.307
local terms energy: -87.717844
where:
bonds (distance) C4'-P energy: -20.006
bonds (distance) P-C4' energy: -17.492
flat angles C4'-P-C4' energy: -19.535
flat angles P-C4'-P energy: -15.281
tors. eta vs tors. theta energy: -15.405
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 55
Temperature: 1.028571
Total energy: -299.159050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.159050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.569451 (E_RNA)
where:
Base-Base interactions energy: -222.557
where: short stacking energy: -73.244
Base-Backbone interact. energy: -1.726
local terms energy: -75.286911
where:
bonds (distance) C4'-P energy: -13.135
bonds (distance) P-C4' energy: -18.760
flat angles C4'-P-C4' energy: -13.140
flat angles P-C4'-P energy: -10.788
tors. eta vs tors. theta energy: -19.464
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 55
Temperature: 1.092857
Total energy: -256.085623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.085623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.364863 (E_RNA)
where:
Base-Base interactions energy: -187.670
where: short stacking energy: -71.242
Base-Backbone interact. energy: -0.695
local terms energy: -76.999793
where:
bonds (distance) C4'-P energy: -19.069
bonds (distance) P-C4' energy: -16.194
flat angles C4'-P-C4' energy: -21.522
flat angles P-C4'-P energy: -5.888
tors. eta vs tors. theta energy: -14.327
Dist. restrs. and SS energy: 9.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 55
Temperature: 1.157143
Total energy: -223.076746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.076746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.371612 (E_RNA)
where:
Base-Base interactions energy: -153.750
where: short stacking energy: -58.853
Base-Backbone interact. energy: -0.488
local terms energy: -75.133615
where:
bonds (distance) C4'-P energy: -16.337
bonds (distance) P-C4' energy: -21.961
flat angles C4'-P-C4' energy: -17.445
flat angles P-C4'-P energy: -3.700
tors. eta vs tors. theta energy: -15.691
Dist. restrs. and SS energy: 6.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 55
Temperature: 1.221429
Total energy: -207.190733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.190733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.485555 (E_RNA)
where:
Base-Base interactions energy: -141.400
where: short stacking energy: -58.307
Base-Backbone interact. energy: -1.131
local terms energy: -70.954657
where:
bonds (distance) C4'-P energy: -17.747
bonds (distance) P-C4' energy: -15.162
flat angles C4'-P-C4' energy: -19.908
flat angles P-C4'-P energy: -7.166
tors. eta vs tors. theta energy: -10.971
Dist. restrs. and SS energy: 6.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 55
Temperature: 1.285714
Total energy: -157.965541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.965541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.844699 (E_RNA)
where:
Base-Base interactions energy: -102.674
where: short stacking energy: -39.933
Base-Backbone interact. energy: 0.078
local terms energy: -58.248566
where:
bonds (distance) C4'-P energy: -15.792
bonds (distance) P-C4' energy: -16.306
flat angles C4'-P-C4' energy: -18.415
flat angles P-C4'-P energy: -5.267
tors. eta vs tors. theta energy: -2.467
Dist. restrs. and SS energy: 2.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -159.233075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.233075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.214743 (E_RNA)
where:
Base-Base interactions energy: -122.348
where: short stacking energy: -57.337
Base-Backbone interact. energy: -0.070
local terms energy: -56.796936
where:
bonds (distance) C4'-P energy: -14.133
bonds (distance) P-C4' energy: -19.941
flat angles C4'-P-C4' energy: -11.108
flat angles P-C4'-P energy: -1.752
tors. eta vs tors. theta energy: -9.863
Dist. restrs. and SS energy: 19.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -308.426048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.426048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.370029 (E_RNA)
where:
Base-Base interactions energy: -220.288
where: short stacking energy: -72.704
Base-Backbone interact. energy: -0.567
local terms energy: -88.514389
where:
bonds (distance) C4'-P energy: -17.492
bonds (distance) P-C4' energy: -18.899
flat angles C4'-P-C4' energy: -20.176
flat angles P-C4'-P energy: -15.930
tors. eta vs tors. theta energy: -16.017
Dist. restrs. and SS energy: 0.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 56
Temperature: 0.964286
Total energy: -316.736075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.736075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.114684 (E_RNA)
where:
Base-Base interactions energy: -224.944
where: short stacking energy: -89.354
Base-Backbone interact. energy: -0.826
local terms energy: -91.344744
where:
bonds (distance) C4'-P energy: -18.536
bonds (distance) P-C4' energy: -19.624
flat angles C4'-P-C4' energy: -18.981
flat angles P-C4'-P energy: -15.259
tors. eta vs tors. theta energy: -18.945
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 56
Temperature: 1.028571
Total energy: -288.954217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.954217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.963500 (E_RNA)
where:
Base-Base interactions energy: -215.450
where: short stacking energy: -69.962
Base-Backbone interact. energy: -0.886
local terms energy: -72.626897
where:
bonds (distance) C4'-P energy: -14.875
bonds (distance) P-C4' energy: -15.998
flat angles C4'-P-C4' energy: -11.334
flat angles P-C4'-P energy: -16.161
tors. eta vs tors. theta energy: -14.258
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 56
Temperature: 1.092857
Total energy: -244.525590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.525590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.877415 (E_RNA)
where:
Base-Base interactions energy: -184.998
where: short stacking energy: -68.946
Base-Backbone interact. energy: -0.092
local terms energy: -68.787362
where:
bonds (distance) C4'-P energy: -18.553
bonds (distance) P-C4' energy: -11.227
flat angles C4'-P-C4' energy: -17.600
flat angles P-C4'-P energy: -9.220
tors. eta vs tors. theta energy: -12.188
Dist. restrs. and SS energy: 9.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 56
Temperature: 1.157143
Total energy: -185.196265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.196265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.673943 (E_RNA)
where:
Base-Base interactions energy: -123.775
where: short stacking energy: -51.349
Base-Backbone interact. energy: 0.666
local terms energy: -67.565678
where:
bonds (distance) C4'-P energy: -16.230
bonds (distance) P-C4' energy: -22.140
flat angles C4'-P-C4' energy: -14.358
flat angles P-C4'-P energy: -8.039
tors. eta vs tors. theta energy: -6.799
Dist. restrs. and SS energy: 5.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 56
Temperature: 1.221429
Total energy: -228.550873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.550873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.363840 (E_RNA)
where:
Base-Base interactions energy: -171.788
where: short stacking energy: -67.404
Base-Backbone interact. energy: 2.466
local terms energy: -64.042170
where:
bonds (distance) C4'-P energy: -12.417
bonds (distance) P-C4' energy: -16.040
flat angles C4'-P-C4' energy: -15.798
flat angles P-C4'-P energy: -3.212
tors. eta vs tors. theta energy: -16.576
Dist. restrs. and SS energy: 4.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 56
Temperature: 1.285714
Total energy: -166.481918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.481918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.973896 (E_RNA)
where:
Base-Base interactions energy: -108.564
where: short stacking energy: -46.082
Base-Backbone interact. energy: 0.197
local terms energy: -68.606629
where:
bonds (distance) C4'-P energy: -15.978
bonds (distance) P-C4' energy: -21.311
flat angles C4'-P-C4' energy: -14.711
flat angles P-C4'-P energy: -7.709
tors. eta vs tors. theta energy: -8.897
Dist. restrs. and SS energy: 10.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -154.594594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.594594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.183766 (E_RNA)
where:
Base-Base interactions energy: -102.257
where: short stacking energy: -36.045
Base-Backbone interact. energy: 5.682
local terms energy: -62.608732
where:
bonds (distance) C4'-P energy: -15.331
bonds (distance) P-C4' energy: -19.418
flat angles C4'-P-C4' energy: -19.854
flat angles P-C4'-P energy: -6.091
tors. eta vs tors. theta energy: -1.915
Dist. restrs. and SS energy: 4.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -302.812160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.812160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.111051 (E_RNA)
where:
Base-Base interactions energy: -223.955
where: short stacking energy: -73.816
Base-Backbone interact. energy: -0.651
local terms energy: -78.505056
where:
bonds (distance) C4'-P energy: -15.974
bonds (distance) P-C4' energy: -18.818
flat angles C4'-P-C4' energy: -16.605
flat angles P-C4'-P energy: -12.051
tors. eta vs tors. theta energy: -15.057
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 57
Temperature: 0.964286
Total energy: -311.208893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.208893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.503729 (E_RNA)
where:
Base-Base interactions energy: -220.000
where: short stacking energy: -84.689
Base-Backbone interact. energy: -1.666
local terms energy: -89.837557
where:
bonds (distance) C4'-P energy: -17.293
bonds (distance) P-C4' energy: -18.429
flat angles C4'-P-C4' energy: -22.669
flat angles P-C4'-P energy: -12.985
tors. eta vs tors. theta energy: -18.461
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 57
Temperature: 1.028571
Total energy: -289.047052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.047052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.055868 (E_RNA)
where:
Base-Base interactions energy: -215.543
where: short stacking energy: -77.233
Base-Backbone interact. energy: -0.606
local terms energy: -72.907039
where:
bonds (distance) C4'-P energy: -14.470
bonds (distance) P-C4' energy: -20.115
flat angles C4'-P-C4' energy: -13.900
flat angles P-C4'-P energy: -11.036
tors. eta vs tors. theta energy: -13.386
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 57
Temperature: 1.092857
Total energy: -254.516498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.516498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.000428 (E_RNA)
where:
Base-Base interactions energy: -175.365
where: short stacking energy: -55.019
Base-Backbone interact. energy: -0.128
local terms energy: -85.507619
where:
bonds (distance) C4'-P energy: -19.869
bonds (distance) P-C4' energy: -22.011
flat angles C4'-P-C4' energy: -20.572
flat angles P-C4'-P energy: -10.058
tors. eta vs tors. theta energy: -12.998
Dist. restrs. and SS energy: 6.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 57
Temperature: 1.157143
Total energy: -209.375134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.375134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.048770 (E_RNA)
where:
Base-Base interactions energy: -144.547
where: short stacking energy: -49.064
Base-Backbone interact. energy: -0.291
local terms energy: -66.210412
where:
bonds (distance) C4'-P energy: -10.064
bonds (distance) P-C4' energy: -20.523
flat angles C4'-P-C4' energy: -18.927
flat angles P-C4'-P energy: -8.916
tors. eta vs tors. theta energy: -7.781
Dist. restrs. and SS energy: 1.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 57
Temperature: 1.221429
Total energy: -228.832393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.832393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.307578 (E_RNA)
where:
Base-Base interactions energy: -159.722
where: short stacking energy: -60.507
Base-Backbone interact. energy: -0.125
local terms energy: -76.460095
where:
bonds (distance) C4'-P energy: -11.826
bonds (distance) P-C4' energy: -17.981
flat angles C4'-P-C4' energy: -16.485
flat angles P-C4'-P energy: -13.647
tors. eta vs tors. theta energy: -16.520
Dist. restrs. and SS energy: 7.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 57
Temperature: 1.285714
Total energy: -157.773446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.773446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.415431 (E_RNA)
where:
Base-Base interactions energy: -101.732
where: short stacking energy: -37.616
Base-Backbone interact. energy: -1.710
local terms energy: -66.973737
where:
bonds (distance) C4'-P energy: -18.049
bonds (distance) P-C4' energy: -14.965
flat angles C4'-P-C4' energy: -10.423
flat angles P-C4'-P energy: -17.237
tors. eta vs tors. theta energy: -6.300
Dist. restrs. and SS energy: 12.642 (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: 57
Temperature: 1.350000
Total energy: -180.254373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.254373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.752234 (E_RNA)
where:
Base-Base interactions energy: -117.184
where: short stacking energy: -37.131
Base-Backbone interact. energy: 1.713
local terms energy: -66.281530
where:
bonds (distance) C4'-P energy: -20.270
bonds (distance) P-C4' energy: -17.941
flat angles C4'-P-C4' energy: -17.013
flat angles P-C4'-P energy: -10.578
tors. eta vs tors. theta energy: -0.479
Dist. restrs. and SS energy: 1.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -307.121199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.121199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.163817 (E_RNA)
where:
Base-Base interactions energy: -221.259
where: short stacking energy: -75.706
Base-Backbone interact. energy: -0.890
local terms energy: -85.015046
where:
bonds (distance) C4'-P energy: -13.712
bonds (distance) P-C4' energy: -22.172
flat angles C4'-P-C4' energy: -20.847
flat angles P-C4'-P energy: -11.301
tors. eta vs tors. theta energy: -16.982
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 58
Temperature: 0.964286
Total energy: -305.122454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.122454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.155855 (E_RNA)
where:
Base-Base interactions energy: -228.728
where: short stacking energy: -83.217
Base-Backbone interact. energy: -0.505
local terms energy: -75.922548
where:
bonds (distance) C4'-P energy: -14.193
bonds (distance) P-C4' energy: -14.249
flat angles C4'-P-C4' energy: -16.872
flat angles P-C4'-P energy: -11.859
tors. eta vs tors. theta energy: -18.749
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 58
Temperature: 1.028571
Total energy: -288.911661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.911661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.920478 (E_RNA)
where:
Base-Base interactions energy: -214.841
where: short stacking energy: -76.678
Base-Backbone interact. energy: -0.618
local terms energy: -73.461593
where:
bonds (distance) C4'-P energy: -14.470
bonds (distance) P-C4' energy: -20.379
flat angles C4'-P-C4' energy: -14.004
flat angles P-C4'-P energy: -11.159
tors. eta vs tors. theta energy: -13.449
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 58
Temperature: 1.092857
Total energy: -258.356846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.356846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.825039 (E_RNA)
where:
Base-Base interactions energy: -185.942
where: short stacking energy: -68.145
Base-Backbone interact. energy: -0.862
local terms energy: -79.020127
where:
bonds (distance) C4'-P energy: -18.184
bonds (distance) P-C4' energy: -18.672
flat angles C4'-P-C4' energy: -20.057
flat angles P-C4'-P energy: -7.373
tors. eta vs tors. theta energy: -14.735
Dist. restrs. and SS energy: 7.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 58
Temperature: 1.157143
Total energy: -250.426658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.426658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.891973 (E_RNA)
where:
Base-Base interactions energy: -176.689
where: short stacking energy: -67.093
Base-Backbone interact. energy: -0.941
local terms energy: -78.262147
where:
bonds (distance) C4'-P energy: -8.907
bonds (distance) P-C4' energy: -22.899
flat angles C4'-P-C4' energy: -16.486
flat angles P-C4'-P energy: -14.986
tors. eta vs tors. theta energy: -14.984
Dist. restrs. and SS energy: 5.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 58
Temperature: 1.221429
Total energy: -224.552929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.552929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.364736 (E_RNA)
where:
Base-Base interactions energy: -159.614
where: short stacking energy: -56.023
Base-Backbone interact. energy: 0.115
local terms energy: -66.865750
where:
bonds (distance) C4'-P energy: -18.469
bonds (distance) P-C4' energy: -18.055
flat angles C4'-P-C4' energy: -11.030
flat angles P-C4'-P energy: -6.733
tors. eta vs tors. theta energy: -12.580
Dist. restrs. and SS energy: 1.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 58
Temperature: 1.285714
Total energy: -196.038400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.038400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.133607 (E_RNA)
where:
Base-Base interactions energy: -143.457
where: short stacking energy: -51.161
Base-Backbone interact. energy: -0.045
local terms energy: -54.630963
where:
bonds (distance) C4'-P energy: -11.052
bonds (distance) P-C4' energy: -15.296
flat angles C4'-P-C4' energy: -16.294
flat angles P-C4'-P energy: -9.936
tors. eta vs tors. theta energy: -2.053
Dist. restrs. and SS energy: 2.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -127.862672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.862672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.405034 (E_RNA)
where:
Base-Base interactions energy: -90.085
where: short stacking energy: -38.965
Base-Backbone interact. energy: -0.700
local terms energy: -47.620941
where:
bonds (distance) C4'-P energy: -10.947
bonds (distance) P-C4' energy: -13.959
flat angles C4'-P-C4' energy: -13.571
flat angles P-C4'-P energy: -1.164
tors. eta vs tors. theta energy: -7.981
Dist. restrs. and SS energy: 10.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -309.624793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.624793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.242432 (E_RNA)
where:
Base-Base interactions energy: -226.853
where: short stacking energy: -78.407
Base-Backbone interact. energy: -1.100
local terms energy: -82.289474
where:
bonds (distance) C4'-P energy: -21.120
bonds (distance) P-C4' energy: -19.437
flat angles C4'-P-C4' energy: -16.757
flat angles P-C4'-P energy: -11.241
tors. eta vs tors. theta energy: -13.734
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 59
Temperature: 0.964286
Total energy: -315.065668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.065668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.065668 (E_RNA)
where:
Base-Base interactions energy: -226.983
where: short stacking energy: -82.159
Base-Backbone interact. energy: -0.550
local terms energy: -87.532705
where:
bonds (distance) C4'-P energy: -18.983
bonds (distance) P-C4' energy: -18.524
flat angles C4'-P-C4' energy: -16.974
flat angles P-C4'-P energy: -15.713
tors. eta vs tors. theta energy: -17.339
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 59
Temperature: 1.028571
Total energy: -295.973666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.973666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.003897 (E_RNA)
where:
Base-Base interactions energy: -210.700
where: short stacking energy: -67.816
Base-Backbone interact. energy: -2.610
local terms energy: -82.693911
where:
bonds (distance) C4'-P energy: -22.614
bonds (distance) P-C4' energy: -22.237
flat angles C4'-P-C4' energy: -16.177
flat angles P-C4'-P energy: -11.138
tors. eta vs tors. theta energy: -10.528
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 59
Temperature: 1.092857
Total energy: -257.127724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.127724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.213352 (E_RNA)
where:
Base-Base interactions energy: -181.048
where: short stacking energy: -72.452
Base-Backbone interact. energy: -0.742
local terms energy: -80.423101
where:
bonds (distance) C4'-P energy: -13.965
bonds (distance) P-C4' energy: -20.619
flat angles C4'-P-C4' energy: -14.910
flat angles P-C4'-P energy: -9.539
tors. eta vs tors. theta energy: -21.389
Dist. restrs. and SS energy: 5.086 (S_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: 59
Temperature: 1.157143
Total energy: -217.544196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.544196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.902046 (E_RNA)
where:
Base-Base interactions energy: -151.553
where: short stacking energy: -62.466
Base-Backbone interact. energy: -0.282
local terms energy: -74.067150
where:
bonds (distance) C4'-P energy: -17.545
bonds (distance) P-C4' energy: -16.178
flat angles C4'-P-C4' energy: -18.623
flat angles P-C4'-P energy: -11.633
tors. eta vs tors. theta energy: -10.088
Dist. restrs. and SS energy: 8.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 59
Temperature: 1.221429
Total energy: -229.232268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.232268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.669476 (E_RNA)
where:
Base-Base interactions energy: -172.707
where: short stacking energy: -64.935
Base-Backbone interact. energy: -0.338
local terms energy: -57.624609
where:
bonds (distance) C4'-P energy: -17.211
bonds (distance) P-C4' energy: -7.475
flat angles C4'-P-C4' energy: -14.238
flat angles P-C4'-P energy: -9.932
tors. eta vs tors. theta energy: -8.768
Dist. restrs. and SS energy: 1.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 59
Temperature: 1.285714
Total energy: -206.764945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.764945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.156659 (E_RNA)
where:
Base-Base interactions energy: -164.332
where: short stacking energy: -67.706
Base-Backbone interact. energy: 2.006
local terms energy: -49.830326
where:
bonds (distance) C4'-P energy: -9.101
bonds (distance) P-C4' energy: -9.380
flat angles C4'-P-C4' energy: -9.512
flat angles P-C4'-P energy: -13.230
tors. eta vs tors. theta energy: -8.608
Dist. restrs. and SS energy: 5.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -137.560667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.560667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.907914 (E_RNA)
where:
Base-Base interactions energy: -97.862
where: short stacking energy: -42.719
Base-Backbone interact. energy: -1.165
local terms energy: -49.881159
where:
bonds (distance) C4'-P energy: -7.871
bonds (distance) P-C4' energy: -11.784
flat angles C4'-P-C4' energy: -13.202
flat angles P-C4'-P energy: -11.289
tors. eta vs tors. theta energy: -5.736
Dist. restrs. and SS energy: 11.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -313.049130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.049130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.138515 (E_RNA)
where:
Base-Base interactions energy: -225.269
where: short stacking energy: -80.995
Base-Backbone interact. energy: -0.974
local terms energy: -86.895092
where:
bonds (distance) C4'-P energy: -16.973
bonds (distance) P-C4' energy: -21.915
flat angles C4'-P-C4' energy: -16.623
flat angles P-C4'-P energy: -14.788
tors. eta vs tors. theta energy: -16.596
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 60
Temperature: 0.964286
Total energy: -303.518677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.518677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.749995 (E_RNA)
where:
Base-Base interactions energy: -224.991
where: short stacking energy: -77.342
Base-Backbone interact. energy: 0.310
local terms energy: -79.069044
where:
bonds (distance) C4'-P energy: -15.223
bonds (distance) P-C4' energy: -19.344
flat angles C4'-P-C4' energy: -19.938
flat angles P-C4'-P energy: -9.482
tors. eta vs tors. theta energy: -15.083
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 60
Temperature: 1.028571
Total energy: -297.046298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.046298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.090260 (E_RNA)
where:
Base-Base interactions energy: -225.299
where: short stacking energy: -75.307
Base-Backbone interact. energy: -1.230
local terms energy: -70.561114
where:
bonds (distance) C4'-P energy: -15.129
bonds (distance) P-C4' energy: -18.650
flat angles C4'-P-C4' energy: -17.398
flat angles P-C4'-P energy: -8.629
tors. eta vs tors. theta energy: -10.756
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 60
Temperature: 1.092857
Total energy: -259.208246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.208246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.356250 (E_RNA)
where:
Base-Base interactions energy: -185.312
where: short stacking energy: -80.333
Base-Backbone interact. energy: -0.898
local terms energy: -79.146349
where:
bonds (distance) C4'-P energy: -7.333
bonds (distance) P-C4' energy: -16.143
flat angles C4'-P-C4' energy: -16.917
flat angles P-C4'-P energy: -17.001
tors. eta vs tors. theta energy: -21.752
Dist. restrs. and SS energy: 6.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 60
Temperature: 1.157143
Total energy: -241.098885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.098885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.449134 (E_RNA)
where:
Base-Base interactions energy: -172.224
where: short stacking energy: -64.785
Base-Backbone interact. energy: -0.678
local terms energy: -69.546287
where:
bonds (distance) C4'-P energy: -15.697
bonds (distance) P-C4' energy: -17.013
flat angles C4'-P-C4' energy: -16.029
flat angles P-C4'-P energy: -11.245
tors. eta vs tors. theta energy: -9.563
Dist. restrs. and SS energy: 1.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 60
Temperature: 1.221429
Total energy: -215.698139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.698139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.793165 (E_RNA)
where:
Base-Base interactions energy: -150.350
where: short stacking energy: -59.677
Base-Backbone interact. energy: -0.166
local terms energy: -68.276677
where:
bonds (distance) C4'-P energy: -12.683
bonds (distance) P-C4' energy: -14.529
flat angles C4'-P-C4' energy: -17.877
flat angles P-C4'-P energy: -8.597
tors. eta vs tors. theta energy: -14.591
Dist. restrs. and SS energy: 3.095 (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: 6
=====================================
Write number: 60
Temperature: 1.285714
Total energy: -228.194904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.194904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.732468 (E_RNA)
where:
Base-Base interactions energy: -160.047
where: short stacking energy: -62.908
Base-Backbone interact. energy: -0.145
local terms energy: -69.541022
where:
bonds (distance) C4'-P energy: -12.581
bonds (distance) P-C4' energy: -18.299
flat angles C4'-P-C4' energy: -13.281
flat angles P-C4'-P energy: -10.390
tors. eta vs tors. theta energy: -14.989
Dist. restrs. and SS energy: 1.538 (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: 1
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -137.980157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.980157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.305459 (E_RNA)
where:
Base-Base interactions energy: -91.029
where: short stacking energy: -42.137
Base-Backbone interact. energy: -0.986
local terms energy: -55.290743
where:
bonds (distance) C4'-P energy: -12.686
bonds (distance) P-C4' energy: -14.020
flat angles C4'-P-C4' energy: -9.793
flat angles P-C4'-P energy: -11.088
tors. eta vs tors. theta energy: -7.704
Dist. restrs. and SS energy: 9.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -310.284252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.284252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.493980 (E_RNA)
where:
Base-Base interactions energy: -230.680
where: short stacking energy: -85.537
Base-Backbone interact. energy: -0.893
local terms energy: -78.920282
where:
bonds (distance) C4'-P energy: -15.828
bonds (distance) P-C4' energy: -19.725
flat angles C4'-P-C4' energy: -18.442
flat angles P-C4'-P energy: -11.980
tors. eta vs tors. theta energy: -12.946
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 61
Temperature: 0.964286
Total energy: -303.892245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.892245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.057315 (E_RNA)
where:
Base-Base interactions energy: -214.756
where: short stacking energy: -73.671
Base-Backbone interact. energy: -0.666
local terms energy: -88.634778
where:
bonds (distance) C4'-P energy: -18.428
bonds (distance) P-C4' energy: -21.847
flat angles C4'-P-C4' energy: -18.654
flat angles P-C4'-P energy: -14.759
tors. eta vs tors. theta energy: -14.947
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 61
Temperature: 1.028571
Total energy: -296.496836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.496836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.679559 (E_RNA)
where:
Base-Base interactions energy: -219.921
where: short stacking energy: -75.841
Base-Backbone interact. energy: -1.107
local terms energy: -75.651298
where:
bonds (distance) C4'-P energy: -19.111
bonds (distance) P-C4' energy: -16.618
flat angles C4'-P-C4' energy: -16.010
flat angles P-C4'-P energy: -12.829
tors. eta vs tors. theta energy: -11.083
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 61
Temperature: 1.092857
Total energy: -226.097247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.097247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.843317 (E_RNA)
where:
Base-Base interactions energy: -154.693
where: short stacking energy: -61.282
Base-Backbone interact. energy: -0.495
local terms energy: -71.655296
where:
bonds (distance) C4'-P energy: -15.178
bonds (distance) P-C4' energy: -15.226
flat angles C4'-P-C4' energy: -18.996
flat angles P-C4'-P energy: -11.225
tors. eta vs tors. theta energy: -11.030
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 61
Temperature: 1.157143
Total energy: -245.854414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.854414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.946956 (E_RNA)
where:
Base-Base interactions energy: -173.194
where: short stacking energy: -75.704
Base-Backbone interact. energy: -1.706
local terms energy: -76.046662
where:
bonds (distance) C4'-P energy: -21.157
bonds (distance) P-C4' energy: -8.180
flat angles C4'-P-C4' energy: -14.812
flat angles P-C4'-P energy: -10.029
tors. eta vs tors. theta energy: -21.868
Dist. restrs. and SS energy: 5.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 61
Temperature: 1.221429
Total energy: -202.056430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.056430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.255170 (E_RNA)
where:
Base-Base interactions energy: -144.189
where: short stacking energy: -54.628
Base-Backbone interact. energy: 1.013
local terms energy: -60.079403
where:
bonds (distance) C4'-P energy: -10.361
bonds (distance) P-C4' energy: -14.190
flat angles C4'-P-C4' energy: -15.309
flat angles P-C4'-P energy: -16.131
tors. eta vs tors. theta energy: -4.088
Dist. restrs. and SS energy: 1.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 61
Temperature: 1.285714
Total energy: -202.698756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.698756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.571274 (E_RNA)
where:
Base-Base interactions energy: -144.947
where: short stacking energy: -47.445
Base-Backbone interact. energy: 0.519
local terms energy: -60.142468
where:
bonds (distance) C4'-P energy: -17.221
bonds (distance) P-C4' energy: -12.705
flat angles C4'-P-C4' energy: -16.477
flat angles P-C4'-P energy: -7.820
tors. eta vs tors. theta energy: -5.920
Dist. restrs. and SS energy: 1.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -153.667616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.667616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.001490 (E_RNA)
where:
Base-Base interactions energy: -107.076
where: short stacking energy: -43.722
Base-Backbone interact. energy: -0.359
local terms energy: -55.566077
where:
bonds (distance) C4'-P energy: -16.954
bonds (distance) P-C4' energy: -15.245
flat angles C4'-P-C4' energy: -7.458
flat angles P-C4'-P energy: -7.112
tors. eta vs tors. theta energy: -8.796
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: 1, replica: 2
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -315.031656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.031656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.417396 (E_RNA)
where:
Base-Base interactions energy: -228.890
where: short stacking energy: -79.789
Base-Backbone interact. energy: -0.268
local terms energy: -86.259145
where:
bonds (distance) C4'-P energy: -15.219
bonds (distance) P-C4' energy: -20.870
flat angles C4'-P-C4' energy: -17.292
flat angles P-C4'-P energy: -15.543
tors. eta vs tors. theta energy: -17.335
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 62
Temperature: 0.964286
Total energy: -319.133736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.133736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.133847 (E_RNA)
where:
Base-Base interactions energy: -226.728
where: short stacking energy: -93.045
Base-Backbone interact. energy: -1.398
local terms energy: -91.007745
where:
bonds (distance) C4'-P energy: -18.707
bonds (distance) P-C4' energy: -22.496
flat angles C4'-P-C4' energy: -20.461
flat angles P-C4'-P energy: -8.924
tors. eta vs tors. theta energy: -20.420
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 62
Temperature: 1.028571
Total energy: -286.051749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.051749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.238925 (E_RNA)
where:
Base-Base interactions energy: -211.844
where: short stacking energy: -65.596
Base-Backbone interact. energy: -0.785
local terms energy: -73.609564
where:
bonds (distance) C4'-P energy: -14.199
bonds (distance) P-C4' energy: -21.185
flat angles C4'-P-C4' energy: -11.371
flat angles P-C4'-P energy: -15.510
tors. eta vs tors. theta energy: -11.344
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 62
Temperature: 1.092857
Total energy: -218.660666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.660666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.223326 (E_RNA)
where:
Base-Base interactions energy: -146.265
where: short stacking energy: -49.759
Base-Backbone interact. energy: -0.173
local terms energy: -72.784897
where:
bonds (distance) C4'-P energy: -17.208
bonds (distance) P-C4' energy: -18.886
flat angles C4'-P-C4' energy: -14.976
flat angles P-C4'-P energy: -11.465
tors. eta vs tors. theta energy: -10.249
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 62
Temperature: 1.157143
Total energy: -237.580072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.580072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.833072 (E_RNA)
where:
Base-Base interactions energy: -171.444
where: short stacking energy: -77.366
Base-Backbone interact. energy: 0.808
local terms energy: -69.197706
where:
bonds (distance) C4'-P energy: -14.028
bonds (distance) P-C4' energy: -15.423
flat angles C4'-P-C4' energy: -17.279
flat angles P-C4'-P energy: -15.874
tors. eta vs tors. theta energy: -6.594
Dist. restrs. and SS energy: 2.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 62
Temperature: 1.221429
Total energy: -244.214585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.214585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.304087 (E_RNA)
where:
Base-Base interactions energy: -171.809
where: short stacking energy: -72.005
Base-Backbone interact. energy: 0.090
local terms energy: -78.585397
where:
bonds (distance) C4'-P energy: -20.270
bonds (distance) P-C4' energy: -17.998
flat angles C4'-P-C4' energy: -10.733
flat angles P-C4'-P energy: -8.653
tors. eta vs tors. theta energy: -20.930
Dist. restrs. and SS energy: 6.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 62
Temperature: 1.285714
Total energy: -173.856252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.856252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.574418 (E_RNA)
where:
Base-Base interactions energy: -114.017
where: short stacking energy: -41.788
Base-Backbone interact. energy: -0.335
local terms energy: -70.221809
where:
bonds (distance) C4'-P energy: -21.881
bonds (distance) P-C4' energy: -17.707
flat angles C4'-P-C4' energy: -15.040
flat angles P-C4'-P energy: -4.026
tors. eta vs tors. theta energy: -11.568
Dist. restrs. and SS energy: 10.718 (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: 3
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -178.275573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.275573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.373541 (E_RNA)
where:
Base-Base interactions energy: -121.967
where: short stacking energy: -42.269
Base-Backbone interact. energy: -0.194
local terms energy: -61.212588
where:
bonds (distance) C4'-P energy: -14.523
bonds (distance) P-C4' energy: -17.107
flat angles C4'-P-C4' energy: -10.393
flat angles P-C4'-P energy: -13.095
tors. eta vs tors. theta energy: -6.096
Dist. restrs. and SS energy: 5.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -307.646776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.646776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.728386 (E_RNA)
where:
Base-Base interactions energy: -235.295
where: short stacking energy: -77.394
Base-Backbone interact. energy: -1.288
local terms energy: -71.144605
where:
bonds (distance) C4'-P energy: -14.228
bonds (distance) P-C4' energy: -22.828
flat angles C4'-P-C4' energy: -13.727
flat angles P-C4'-P energy: -9.464
tors. eta vs tors. theta energy: -10.898
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 63
Temperature: 0.964286
Total energy: -317.176098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.176098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.387504 (E_RNA)
where:
Base-Base interactions energy: -229.468
where: short stacking energy: -92.107
Base-Backbone interact. energy: -0.439
local terms energy: -87.480670
where:
bonds (distance) C4'-P energy: -16.593
bonds (distance) P-C4' energy: -21.003
flat angles C4'-P-C4' energy: -20.829
flat angles P-C4'-P energy: -9.263
tors. eta vs tors. theta energy: -19.794
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 63
Temperature: 1.028571
Total energy: -291.311190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.311190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.426445 (E_RNA)
where:
Base-Base interactions energy: -209.491
where: short stacking energy: -76.474
Base-Backbone interact. energy: -2.944
local terms energy: -78.991971
where:
bonds (distance) C4'-P energy: -18.458
bonds (distance) P-C4' energy: -17.266
flat angles C4'-P-C4' energy: -10.907
flat angles P-C4'-P energy: -15.307
tors. eta vs tors. theta energy: -17.054
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 63
Temperature: 1.092857
Total energy: -238.777673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.777673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.228010 (E_RNA)
where:
Base-Base interactions energy: -169.299
where: short stacking energy: -77.035
Base-Backbone interact. energy: -0.272
local terms energy: -71.657766
where:
bonds (distance) C4'-P energy: -14.835
bonds (distance) P-C4' energy: -20.414
flat angles C4'-P-C4' energy: -18.263
flat angles P-C4'-P energy: -13.540
tors. eta vs tors. theta energy: -4.605
Dist. restrs. and SS energy: 2.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 63
Temperature: 1.157143
Total energy: -219.507128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.507128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.982699 (E_RNA)
where:
Base-Base interactions energy: -161.029
where: short stacking energy: -49.958
Base-Backbone interact. energy: 0.041
local terms energy: -58.994699
where:
bonds (distance) C4'-P energy: -14.987
bonds (distance) P-C4' energy: -17.305
flat angles C4'-P-C4' energy: -9.996
flat angles P-C4'-P energy: -7.287
tors. eta vs tors. theta energy: -9.420
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 63
Temperature: 1.221429
Total energy: -189.802513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.802513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.097504 (E_RNA)
where:
Base-Base interactions energy: -133.962
where: short stacking energy: -41.470
Base-Backbone interact. energy: -0.585
local terms energy: -56.550548
where:
bonds (distance) C4'-P energy: -15.030
bonds (distance) P-C4' energy: -12.277
flat angles C4'-P-C4' energy: -14.652
flat angles P-C4'-P energy: -8.910
tors. eta vs tors. theta energy: -5.681
Dist. restrs. and SS energy: 1.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 63
Temperature: 1.285714
Total energy: -225.444187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.444187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.725593 (E_RNA)
where:
Base-Base interactions energy: -157.106
where: short stacking energy: -58.699
Base-Backbone interact. energy: -0.805
local terms energy: -72.814853
where:
bonds (distance) C4'-P energy: -15.225
bonds (distance) P-C4' energy: -16.541
flat angles C4'-P-C4' energy: -15.588
flat angles P-C4'-P energy: -10.705
tors. eta vs tors. theta energy: -14.756
Dist. restrs. and SS energy: 5.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -173.379288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.379288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.832259 (E_RNA)
where:
Base-Base interactions energy: -126.345
where: short stacking energy: -45.333
Base-Backbone interact. energy: -0.194
local terms energy: -59.293123
where:
bonds (distance) C4'-P energy: -14.571
bonds (distance) P-C4' energy: -15.412
flat angles C4'-P-C4' energy: -14.726
flat angles P-C4'-P energy: -8.051
tors. eta vs tors. theta energy: -6.533
Dist. restrs. and SS energy: 12.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -318.732591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.732591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.921653 (E_RNA)
where:
Base-Base interactions energy: -228.439
where: short stacking energy: -83.825
Base-Backbone interact. energy: -0.215
local terms energy: -90.267511
where:
bonds (distance) C4'-P energy: -17.113
bonds (distance) P-C4' energy: -21.358
flat angles C4'-P-C4' energy: -20.348
flat angles P-C4'-P energy: -11.614
tors. eta vs tors. theta energy: -19.835
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 64
Temperature: 0.964286
Total energy: -302.633760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.633760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.653192 (E_RNA)
where:
Base-Base interactions energy: -231.543
where: short stacking energy: -79.327
Base-Backbone interact. energy: -1.271
local terms energy: -69.838818
where:
bonds (distance) C4'-P energy: -13.208
bonds (distance) P-C4' energy: -19.735
flat angles C4'-P-C4' energy: -14.951
flat angles P-C4'-P energy: -10.996
tors. eta vs tors. theta energy: -10.950
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 64
Temperature: 1.028571
Total energy: -303.926534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.926534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.013688 (E_RNA)
where:
Base-Base interactions energy: -214.424
where: short stacking energy: -72.049
Base-Backbone interact. energy: -1.108
local terms energy: -88.481726
where:
bonds (distance) C4'-P energy: -20.100
bonds (distance) P-C4' energy: -18.179
flat angles C4'-P-C4' energy: -19.767
flat angles P-C4'-P energy: -14.979
tors. eta vs tors. theta energy: -15.456
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 64
Temperature: 1.092857
Total energy: -245.021309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.021309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.507450 (E_RNA)
where:
Base-Base interactions energy: -171.728
where: short stacking energy: -64.627
Base-Backbone interact. energy: 0.991
local terms energy: -74.770562
where:
bonds (distance) C4'-P energy: -14.444
bonds (distance) P-C4' energy: -18.086
flat angles C4'-P-C4' energy: -22.921
flat angles P-C4'-P energy: -9.595
tors. eta vs tors. theta energy: -9.724
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 64
Temperature: 1.157143
Total energy: -227.111241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.111241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.503933 (E_RNA)
where:
Base-Base interactions energy: -158.746
where: short stacking energy: -52.170
Base-Backbone interact. energy: -0.274
local terms energy: -68.483862
where:
bonds (distance) C4'-P energy: -17.506
bonds (distance) P-C4' energy: -17.463
flat angles C4'-P-C4' energy: -15.627
flat angles P-C4'-P energy: -8.773
tors. eta vs tors. theta energy: -9.115
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 64
Temperature: 1.221429
Total energy: -184.454342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.454342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.577788 (E_RNA)
where:
Base-Base interactions energy: -126.806
where: short stacking energy: -46.300
Base-Backbone interact. energy: -0.800
local terms energy: -66.971772
where:
bonds (distance) C4'-P energy: -16.617
bonds (distance) P-C4' energy: -20.806
flat angles C4'-P-C4' energy: -20.208
flat angles P-C4'-P energy: -10.593
tors. eta vs tors. theta energy: 1.251
Dist. restrs. and SS energy: 10.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 64
Temperature: 1.285714
Total energy: -191.509241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.509241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.866508 (E_RNA)
where:
Base-Base interactions energy: -139.300
where: short stacking energy: -64.535
Base-Backbone interact. energy: -0.709
local terms energy: -68.857179
where:
bonds (distance) C4'-P energy: -16.628
bonds (distance) P-C4' energy: -17.703
flat angles C4'-P-C4' energy: -14.513
flat angles P-C4'-P energy: -7.279
tors. eta vs tors. theta energy: -12.734
Dist. restrs. and SS energy: 17.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -209.838812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.838812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.822864 (E_RNA)
where:
Base-Base interactions energy: -157.532
where: short stacking energy: -70.613
Base-Backbone interact. energy: -0.394
local terms energy: -56.896861
where:
bonds (distance) C4'-P energy: -8.042
bonds (distance) P-C4' energy: -7.310
flat angles C4'-P-C4' energy: -13.009
flat angles P-C4'-P energy: -11.616
tors. eta vs tors. theta energy: -16.921
Dist. restrs. and SS energy: 4.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -325.775559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.775559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.881758 (E_RNA)
where:
Base-Base interactions energy: -242.181
where: short stacking energy: -86.528
Base-Backbone interact. energy: -0.161
local terms energy: -83.539924
where:
bonds (distance) C4'-P energy: -15.630
bonds (distance) P-C4' energy: -17.315
flat angles C4'-P-C4' energy: -19.361
flat angles P-C4'-P energy: -12.612
tors. eta vs tors. theta energy: -18.621
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 65
Temperature: 0.964286
Total energy: -304.156132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.156132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.179589 (E_RNA)
where:
Base-Base interactions energy: -224.001
where: short stacking energy: -84.533
Base-Backbone interact. energy: -1.897
local terms energy: -78.281231
where:
bonds (distance) C4'-P energy: -13.097
bonds (distance) P-C4' energy: -12.901
flat angles C4'-P-C4' energy: -19.658
flat angles P-C4'-P energy: -15.353
tors. eta vs tors. theta energy: -17.273
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 65
Temperature: 1.028571
Total energy: -287.460739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.460739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.866226 (E_RNA)
where:
Base-Base interactions energy: -213.670
where: short stacking energy: -67.546
Base-Backbone interact. energy: -0.773
local terms energy: -73.423309
where:
bonds (distance) C4'-P energy: -20.018
bonds (distance) P-C4' energy: -16.286
flat angles C4'-P-C4' energy: -17.036
flat angles P-C4'-P energy: -7.013
tors. eta vs tors. theta energy: -13.069
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 65
Temperature: 1.092857
Total energy: -250.420217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.420217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.895875 (E_RNA)
where:
Base-Base interactions energy: -179.249
where: short stacking energy: -63.398
Base-Backbone interact. energy: -0.511
local terms energy: -71.135732
where:
bonds (distance) C4'-P energy: -17.199
bonds (distance) P-C4' energy: -15.517
flat angles C4'-P-C4' energy: -14.652
flat angles P-C4'-P energy: -11.682
tors. eta vs tors. theta energy: -12.085
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 65
Temperature: 1.157143
Total energy: -246.624800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.624800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.014148 (E_RNA)
where:
Base-Base interactions energy: -173.079
where: short stacking energy: -63.146
Base-Backbone interact. energy: -0.021
local terms energy: -73.913572
where:
bonds (distance) C4'-P energy: -15.270
bonds (distance) P-C4' energy: -17.312
flat angles C4'-P-C4' energy: -19.825
flat angles P-C4'-P energy: -12.525
tors. eta vs tors. theta energy: -8.982
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 65
Temperature: 1.221429
Total energy: -194.173318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.173318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.544811 (E_RNA)
where:
Base-Base interactions energy: -129.983
where: short stacking energy: -53.393
Base-Backbone interact. energy: 0.086
local terms energy: -71.647682
where:
bonds (distance) C4'-P energy: -17.402
bonds (distance) P-C4' energy: -13.394
flat angles C4'-P-C4' energy: -19.112
flat angles P-C4'-P energy: -10.936
tors. eta vs tors. theta energy: -10.804
Dist. restrs. and SS energy: 7.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 65
Temperature: 1.285714
Total energy: -199.372692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.372692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.423884 (E_RNA)
where:
Base-Base interactions energy: -150.649
where: short stacking energy: -56.404
Base-Backbone interact. energy: -0.821
local terms energy: -56.953947
where:
bonds (distance) C4'-P energy: -14.095
bonds (distance) P-C4' energy: -14.293
flat angles C4'-P-C4' energy: -18.038
flat angles P-C4'-P energy: -2.566
tors. eta vs tors. theta energy: -7.962
Dist. restrs. and SS energy: 9.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -200.487063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.487063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.180511 (E_RNA)
where:
Base-Base interactions energy: -148.178
where: short stacking energy: -62.531
Base-Backbone interact. energy: -0.318
local terms energy: -57.684022
where:
bonds (distance) C4'-P energy: -10.643
bonds (distance) P-C4' energy: -11.314
flat angles C4'-P-C4' energy: -12.226
flat angles P-C4'-P energy: -8.589
tors. eta vs tors. theta energy: -14.912
Dist. restrs. and SS energy: 5.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -314.234663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.234663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.293769 (E_RNA)
where:
Base-Base interactions energy: -230.880
where: short stacking energy: -83.468
Base-Backbone interact. energy: 0.563
local terms energy: -83.976043
where:
bonds (distance) C4'-P energy: -15.597
bonds (distance) P-C4' energy: -17.890
flat angles C4'-P-C4' energy: -14.265
flat angles P-C4'-P energy: -16.621
tors. eta vs tors. theta energy: -19.602
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 66
Temperature: 0.964286
Total energy: -286.826527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.826527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.251992 (E_RNA)
where:
Base-Base interactions energy: -205.758
where: short stacking energy: -78.804
Base-Backbone interact. energy: -0.590
local terms energy: -80.903867
where:
bonds (distance) C4'-P energy: -18.816
bonds (distance) P-C4' energy: -17.098
flat angles C4'-P-C4' energy: -16.877
flat angles P-C4'-P energy: -12.835
tors. eta vs tors. theta energy: -15.278
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 66
Temperature: 1.028571
Total energy: -293.835946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.835946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.960569 (E_RNA)
where:
Base-Base interactions energy: -215.339
where: short stacking energy: -70.607
Base-Backbone interact. energy: -0.958
local terms energy: -77.662784
where:
bonds (distance) C4'-P energy: -16.653
bonds (distance) P-C4' energy: -17.881
flat angles C4'-P-C4' energy: -14.892
flat angles P-C4'-P energy: -13.197
tors. eta vs tors. theta energy: -15.040
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 66
Temperature: 1.092857
Total energy: -246.052544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.052544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.375366 (E_RNA)
where:
Base-Base interactions energy: -172.526
where: short stacking energy: -63.562
Base-Backbone interact. energy: 1.156
local terms energy: -75.004778
where:
bonds (distance) C4'-P energy: -18.581
bonds (distance) P-C4' energy: -13.015
flat angles C4'-P-C4' energy: -21.151
flat angles P-C4'-P energy: -12.958
tors. eta vs tors. theta energy: -9.299
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 66
Temperature: 1.157143
Total energy: -232.821814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.821814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.284297 (E_RNA)
where:
Base-Base interactions energy: -164.605
where: short stacking energy: -65.728
Base-Backbone interact. energy: -0.330
local terms energy: -72.349714
where:
bonds (distance) C4'-P energy: -15.033
bonds (distance) P-C4' energy: -13.460
flat angles C4'-P-C4' energy: -21.573
flat angles P-C4'-P energy: -10.615
tors. eta vs tors. theta energy: -11.669
Dist. restrs. and SS energy: 4.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 66
Temperature: 1.221429
Total energy: -236.804722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.804722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.915628 (E_RNA)
where:
Base-Base interactions energy: -172.015
where: short stacking energy: -68.569
Base-Backbone interact. energy: 3.934
local terms energy: -68.834098
where:
bonds (distance) C4'-P energy: -16.798
bonds (distance) P-C4' energy: -5.100
flat angles C4'-P-C4' energy: -17.497
flat angles P-C4'-P energy: -14.530
tors. eta vs tors. theta energy: -14.909
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 66
Temperature: 1.285714
Total energy: -216.868557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.868557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.546410 (E_RNA)
where:
Base-Base interactions energy: -151.698
where: short stacking energy: -67.413
Base-Backbone interact. energy: -0.562
local terms energy: -72.286456
where:
bonds (distance) C4'-P energy: -18.431
bonds (distance) P-C4' energy: -17.149
flat angles C4'-P-C4' energy: -19.758
flat angles P-C4'-P energy: -5.581
tors. eta vs tors. theta energy: -11.368
Dist. restrs. and SS energy: 7.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -227.829925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.829925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.441524 (E_RNA)
where:
Base-Base interactions energy: -176.838
where: short stacking energy: -63.480
Base-Backbone interact. energy: -0.983
local terms energy: -54.620863
where:
bonds (distance) C4'-P energy: -9.236
bonds (distance) P-C4' energy: -13.425
flat angles C4'-P-C4' energy: -13.400
flat angles P-C4'-P energy: -3.565
tors. eta vs tors. theta energy: -14.995
Dist. restrs. and SS energy: 4.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -334.015295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.015295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.068481 (E_RNA)
where:
Base-Base interactions energy: -239.585
where: short stacking energy: -95.043
Base-Backbone interact. energy: 0.194
local terms energy: -94.677022
where:
bonds (distance) C4'-P energy: -18.150
bonds (distance) P-C4' energy: -21.964
flat angles C4'-P-C4' energy: -21.170
flat angles P-C4'-P energy: -13.331
tors. eta vs tors. theta energy: -20.061
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 67
Temperature: 0.964286
Total energy: -303.305374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.305374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.836450 (E_RNA)
where:
Base-Base interactions energy: -223.662
where: short stacking energy: -71.009
Base-Backbone interact. energy: -1.193
local terms energy: -78.981885
where:
bonds (distance) C4'-P energy: -22.012
bonds (distance) P-C4' energy: -14.048
flat angles C4'-P-C4' energy: -15.500
flat angles P-C4'-P energy: -13.384
tors. eta vs tors. theta energy: -14.037
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 67
Temperature: 1.028571
Total energy: -293.748833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.748833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.925648 (E_RNA)
where:
Base-Base interactions energy: -208.723
where: short stacking energy: -76.331
Base-Backbone interact. energy: -0.935
local terms energy: -84.268140
where:
bonds (distance) C4'-P energy: -21.765
bonds (distance) P-C4' energy: -16.466
flat angles C4'-P-C4' energy: -19.831
flat angles P-C4'-P energy: -13.810
tors. eta vs tors. theta energy: -12.397
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 67
Temperature: 1.092857
Total energy: -234.948376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.948376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.761021 (E_RNA)
where:
Base-Base interactions energy: -164.824
where: short stacking energy: -64.688
Base-Backbone interact. energy: -0.373
local terms energy: -70.564232
where:
bonds (distance) C4'-P energy: -17.877
bonds (distance) P-C4' energy: -16.030
flat angles C4'-P-C4' energy: -14.068
flat angles P-C4'-P energy: -10.561
tors. eta vs tors. theta energy: -12.028
Dist. restrs. and SS energy: 0.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 67
Temperature: 1.157143
Total energy: -243.616837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.616837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.380911 (E_RNA)
where:
Base-Base interactions energy: -173.696
where: short stacking energy: -67.325
Base-Backbone interact. energy: -0.189
local terms energy: -71.495394
where:
bonds (distance) C4'-P energy: -14.023
bonds (distance) P-C4' energy: -13.660
flat angles C4'-P-C4' energy: -21.257
flat angles P-C4'-P energy: -13.276
tors. eta vs tors. theta energy: -9.279
Dist. restrs. and SS energy: 1.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 67
Temperature: 1.221429
Total energy: -245.311052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.311052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.942271 (E_RNA)
where:
Base-Base interactions energy: -162.905
where: short stacking energy: -68.456
Base-Backbone interact. energy: 0.096
local terms energy: -83.133867
where:
bonds (distance) C4'-P energy: -17.355
bonds (distance) P-C4' energy: -20.675
flat angles C4'-P-C4' energy: -21.075
flat angles P-C4'-P energy: -11.236
tors. eta vs tors. theta energy: -12.793
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 67
Temperature: 1.285714
Total energy: -201.348208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.348208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.066428 (E_RNA)
where:
Base-Base interactions energy: -146.711
where: short stacking energy: -54.418
Base-Backbone interact. energy: -0.327
local terms energy: -60.028257
where:
bonds (distance) C4'-P energy: -17.355
bonds (distance) P-C4' energy: -11.313
flat angles C4'-P-C4' energy: -11.174
flat angles P-C4'-P energy: -9.949
tors. eta vs tors. theta energy: -10.238
Dist. restrs. and SS energy: 5.718 (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: 1
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -243.604968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.604968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.423794 (E_RNA)
where:
Base-Base interactions energy: -183.974
where: short stacking energy: -61.999
Base-Backbone interact. energy: -0.786
local terms energy: -67.664039
where:
bonds (distance) C4'-P energy: -13.246
bonds (distance) P-C4' energy: -16.728
flat angles C4'-P-C4' energy: -14.665
flat angles P-C4'-P energy: -8.655
tors. eta vs tors. theta energy: -14.370
Dist. restrs. and SS energy: 8.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -328.032949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.032949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.094068 (E_RNA)
where:
Base-Base interactions energy: -230.622
where: short stacking energy: -82.152
Base-Backbone interact. energy: -0.222
local terms energy: -97.250443
where:
bonds (distance) C4'-P energy: -17.309
bonds (distance) P-C4' energy: -22.917
flat angles C4'-P-C4' energy: -22.079
flat angles P-C4'-P energy: -12.102
tors. eta vs tors. theta energy: -22.843
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 68
Temperature: 0.964286
Total energy: -307.093360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.093360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.404019 (E_RNA)
where:
Base-Base interactions energy: -225.845
where: short stacking energy: -74.431
Base-Backbone interact. energy: -0.551
local terms energy: -81.008884
where:
bonds (distance) C4'-P energy: -18.564
bonds (distance) P-C4' energy: -16.708
flat angles C4'-P-C4' energy: -15.240
flat angles P-C4'-P energy: -14.502
tors. eta vs tors. theta energy: -15.994
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 68
Temperature: 1.028571
Total energy: -295.905100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.905100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.917103 (E_RNA)
where:
Base-Base interactions energy: -213.358
where: short stacking energy: -83.238
Base-Backbone interact. energy: -0.394
local terms energy: -82.165201
where:
bonds (distance) C4'-P energy: -18.377
bonds (distance) P-C4' energy: -17.679
flat angles C4'-P-C4' energy: -13.782
flat angles P-C4'-P energy: -13.099
tors. eta vs tors. theta energy: -19.228
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 68
Temperature: 1.092857
Total energy: -239.164526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.164526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.270105 (E_RNA)
where:
Base-Base interactions energy: -172.977
where: short stacking energy: -62.292
Base-Backbone interact. energy: -1.148
local terms energy: -66.144300
where:
bonds (distance) C4'-P energy: -12.397
bonds (distance) P-C4' energy: -18.905
flat angles C4'-P-C4' energy: -19.623
flat angles P-C4'-P energy: -6.692
tors. eta vs tors. theta energy: -8.528
Dist. restrs. and SS energy: 1.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 68
Temperature: 1.157143
Total energy: -231.903936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.903936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.849145 (E_RNA)
where:
Base-Base interactions energy: -155.379
where: short stacking energy: -64.567
Base-Backbone interact. energy: -0.082
local terms energy: -77.388337
where:
bonds (distance) C4'-P energy: -10.649
bonds (distance) P-C4' energy: -20.961
flat angles C4'-P-C4' energy: -16.292
flat angles P-C4'-P energy: -15.638
tors. eta vs tors. theta energy: -13.849
Dist. restrs. and SS energy: 0.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 68
Temperature: 1.221429
Total energy: -246.149424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.149424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.323973 (E_RNA)
where:
Base-Base interactions energy: -177.069
where: short stacking energy: -64.157
Base-Backbone interact. energy: -0.493
local terms energy: -69.762073
where:
bonds (distance) C4'-P energy: -14.482
bonds (distance) P-C4' energy: -14.897
flat angles C4'-P-C4' energy: -15.067
flat angles P-C4'-P energy: -12.150
tors. eta vs tors. theta energy: -13.167
Dist. restrs. and SS energy: 1.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 68
Temperature: 1.285714
Total energy: -227.476190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.476190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.664665 (E_RNA)
where:
Base-Base interactions energy: -165.754
where: short stacking energy: -59.748
Base-Backbone interact. energy: -1.301
local terms energy: -66.609292
where:
bonds (distance) C4'-P energy: -15.899
bonds (distance) P-C4' energy: -12.795
flat angles C4'-P-C4' energy: -16.724
flat angles P-C4'-P energy: -12.723
tors. eta vs tors. theta energy: -8.468
Dist. restrs. and SS energy: 6.188 (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: 7
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -209.769249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.769249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.327714 (E_RNA)
where:
Base-Base interactions energy: -162.300
where: short stacking energy: -59.097
Base-Backbone interact. energy: -1.028
local terms energy: -53.000363
where:
bonds (distance) C4'-P energy: -13.807
bonds (distance) P-C4' energy: -10.851
flat angles C4'-P-C4' energy: -12.212
flat angles P-C4'-P energy: -5.051
tors. eta vs tors. theta energy: -11.079
Dist. restrs. and SS energy: 6.558 (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: 5
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -318.029514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.029514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.113158 (E_RNA)
where:
Base-Base interactions energy: -224.329
where: short stacking energy: -82.679
Base-Backbone interact. energy: -0.668
local terms energy: -93.116106
where:
bonds (distance) C4'-P energy: -22.270
bonds (distance) P-C4' energy: -19.450
flat angles C4'-P-C4' energy: -18.182
flat angles P-C4'-P energy: -12.316
tors. eta vs tors. theta energy: -20.899
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 69
Temperature: 0.964286
Total energy: -300.963662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.963662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.119629 (E_RNA)
where:
Base-Base interactions energy: -221.427
where: short stacking energy: -76.062
Base-Backbone interact. energy: -1.257
local terms energy: -78.435313
where:
bonds (distance) C4'-P energy: -18.458
bonds (distance) P-C4' energy: -17.860
flat angles C4'-P-C4' energy: -15.098
flat angles P-C4'-P energy: -13.590
tors. eta vs tors. theta energy: -13.429
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 69
Temperature: 1.028571
Total energy: -291.878325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.878325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.964883 (E_RNA)
where:
Base-Base interactions energy: -211.123
where: short stacking energy: -73.496
Base-Backbone interact. energy: -1.364
local terms energy: -79.478457
where:
bonds (distance) C4'-P energy: -16.122
bonds (distance) P-C4' energy: -21.182
flat angles C4'-P-C4' energy: -14.231
flat angles P-C4'-P energy: -11.520
tors. eta vs tors. theta energy: -16.424
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 69
Temperature: 1.092857
Total energy: -233.976444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.976444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.689969 (E_RNA)
where:
Base-Base interactions energy: -167.354
where: short stacking energy: -67.109
Base-Backbone interact. energy: -0.639
local terms energy: -66.696981
where:
bonds (distance) C4'-P energy: -13.711
bonds (distance) P-C4' energy: -11.189
flat angles C4'-P-C4' energy: -14.434
flat angles P-C4'-P energy: -12.224
tors. eta vs tors. theta energy: -15.140
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 69
Temperature: 1.157143
Total energy: -206.977618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.977618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.495571 (E_RNA)
where:
Base-Base interactions energy: -139.252
where: short stacking energy: -46.298
Base-Backbone interact. energy: -0.733
local terms energy: -67.510509
where:
bonds (distance) C4'-P energy: -16.917
bonds (distance) P-C4' energy: -19.893
flat angles C4'-P-C4' energy: -17.053
flat angles P-C4'-P energy: -10.006
tors. eta vs tors. theta energy: -3.642
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 69
Temperature: 1.221429
Total energy: -251.323350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.323350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.521173 (E_RNA)
where:
Base-Base interactions energy: -181.083
where: short stacking energy: -69.677
Base-Backbone interact. energy: 0.290
local terms energy: -79.728174
where:
bonds (distance) C4'-P energy: -16.159
bonds (distance) P-C4' energy: -16.430
flat angles C4'-P-C4' energy: -18.191
flat angles P-C4'-P energy: -16.080
tors. eta vs tors. theta energy: -12.868
Dist. restrs. and SS energy: 9.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 69
Temperature: 1.285714
Total energy: -241.587910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.587910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.656864 (E_RNA)
where:
Base-Base interactions energy: -175.242
where: short stacking energy: -67.636
Base-Backbone interact. energy: -0.357
local terms energy: -66.057460
where:
bonds (distance) C4'-P energy: -11.468
bonds (distance) P-C4' energy: -18.486
flat angles C4'-P-C4' energy: -15.880
flat angles P-C4'-P energy: -7.952
tors. eta vs tors. theta energy: -12.271
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -215.921971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.921971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.011324 (E_RNA)
where:
Base-Base interactions energy: -155.015
where: short stacking energy: -59.135
Base-Backbone interact. energy: -0.288
local terms energy: -67.707516
where:
bonds (distance) C4'-P energy: -18.730
bonds (distance) P-C4' energy: -14.318
flat angles C4'-P-C4' energy: -13.979
flat angles P-C4'-P energy: -8.950
tors. eta vs tors. theta energy: -11.730
Dist. restrs. and SS energy: 7.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -333.608926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.608926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.608926 (E_RNA)
where:
Base-Base interactions energy: -237.341
where: short stacking energy: -90.834
Base-Backbone interact. energy: -0.950
local terms energy: -95.318468
where:
bonds (distance) C4'-P energy: -17.533
bonds (distance) P-C4' energy: -19.217
flat angles C4'-P-C4' energy: -23.362
flat angles P-C4'-P energy: -13.588
tors. eta vs tors. theta energy: -21.619
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 70
Temperature: 0.964286
Total energy: -294.545925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.545925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.865105 (E_RNA)
where:
Base-Base interactions energy: -213.605
where: short stacking energy: -71.102
Base-Backbone interact. energy: -0.636
local terms energy: -80.623298
where:
bonds (distance) C4'-P energy: -16.412
bonds (distance) P-C4' energy: -16.547
flat angles C4'-P-C4' energy: -20.580
flat angles P-C4'-P energy: -12.220
tors. eta vs tors. theta energy: -14.866
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 70
Temperature: 1.028571
Total energy: -305.361304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.361304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.420222 (E_RNA)
where:
Base-Base interactions energy: -222.049
where: short stacking energy: -80.704
Base-Backbone interact. energy: -0.822
local terms energy: -82.548873
where:
bonds (distance) C4'-P energy: -19.454
bonds (distance) P-C4' energy: -16.507
flat angles C4'-P-C4' energy: -16.642
flat angles P-C4'-P energy: -13.165
tors. eta vs tors. theta energy: -16.781
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 70
Temperature: 1.092857
Total energy: -260.186944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.186944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.283236 (E_RNA)
where:
Base-Base interactions energy: -172.246
where: short stacking energy: -69.987
Base-Backbone interact. energy: -0.334
local terms energy: -87.703700
where:
bonds (distance) C4'-P energy: -18.661
bonds (distance) P-C4' energy: -20.774
flat angles C4'-P-C4' energy: -16.224
flat angles P-C4'-P energy: -14.884
tors. eta vs tors. theta energy: -17.162
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 70
Temperature: 1.157143
Total energy: -242.216735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.216735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.936078 (E_RNA)
where:
Base-Base interactions energy: -166.426
where: short stacking energy: -64.542
Base-Backbone interact. energy: -1.537
local terms energy: -80.972997
where:
bonds (distance) C4'-P energy: -23.557
bonds (distance) P-C4' energy: -21.040
flat angles C4'-P-C4' energy: -11.987
flat angles P-C4'-P energy: -15.236
tors. eta vs tors. theta energy: -9.152
Dist. restrs. and SS energy: 6.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 70
Temperature: 1.221429
Total energy: -211.064278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.064278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.827786 (E_RNA)
where:
Base-Base interactions energy: -153.815
where: short stacking energy: -51.437
Base-Backbone interact. energy: -0.650
local terms energy: -60.363387
where:
bonds (distance) C4'-P energy: -16.160
bonds (distance) P-C4' energy: -15.157
flat angles C4'-P-C4' energy: -18.279
flat angles P-C4'-P energy: -4.944
tors. eta vs tors. theta energy: -5.823
Dist. restrs. and SS energy: 3.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 70
Temperature: 1.285714
Total energy: -202.576223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.576223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.717507 (E_RNA)
where:
Base-Base interactions energy: -133.465
where: short stacking energy: -59.296
Base-Backbone interact. energy: -1.017
local terms energy: -77.235510
where:
bonds (distance) C4'-P energy: -14.302
bonds (distance) P-C4' energy: -21.540
flat angles C4'-P-C4' energy: -12.312
flat angles P-C4'-P energy: -13.120
tors. eta vs tors. theta energy: -15.961
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: 8, replica: 3
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -243.521522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.521522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.521522 (E_RNA)
where:
Base-Base interactions energy: -181.228
where: short stacking energy: -69.523
Base-Backbone interact. energy: 0.408
local terms energy: -62.701552
where:
bonds (distance) C4'-P energy: -11.428
bonds (distance) P-C4' energy: -15.728
flat angles C4'-P-C4' energy: -15.909
flat angles P-C4'-P energy: -11.430
tors. eta vs tors. theta energy: -8.206
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -326.991821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.991821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.089618 (E_RNA)
where:
Base-Base interactions energy: -233.697
where: short stacking energy: -92.445
Base-Backbone interact. energy: -0.367
local terms energy: -93.025483
where:
bonds (distance) C4'-P energy: -20.611
bonds (distance) P-C4' energy: -18.534
flat angles C4'-P-C4' energy: -21.037
flat angles P-C4'-P energy: -12.873
tors. eta vs tors. theta energy: -19.970
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 71
Temperature: 0.964286
Total energy: -312.967090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.967090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.998410 (E_RNA)
where:
Base-Base interactions energy: -225.949
where: short stacking energy: -75.896
Base-Backbone interact. energy: -0.578
local terms energy: -86.471140
where:
bonds (distance) C4'-P energy: -17.852
bonds (distance) P-C4' energy: -21.654
flat angles C4'-P-C4' energy: -16.116
flat angles P-C4'-P energy: -13.281
tors. eta vs tors. theta energy: -17.567
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 71
Temperature: 1.028571
Total energy: -297.286016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.286016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.332628 (E_RNA)
where:
Base-Base interactions energy: -215.004
where: short stacking energy: -68.459
Base-Backbone interact. energy: -0.329
local terms energy: -81.999480
where:
bonds (distance) C4'-P energy: -18.947
bonds (distance) P-C4' energy: -19.209
flat angles C4'-P-C4' energy: -17.633
flat angles P-C4'-P energy: -11.115
tors. eta vs tors. theta energy: -15.096
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 71
Temperature: 1.092857
Total energy: -255.398372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.398372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.787103 (E_RNA)
where:
Base-Base interactions energy: -182.760
where: short stacking energy: -68.481
Base-Backbone interact. energy: -0.421
local terms energy: -76.605788
where:
bonds (distance) C4'-P energy: -18.685
bonds (distance) P-C4' energy: -17.917
flat angles C4'-P-C4' energy: -13.830
flat angles P-C4'-P energy: -11.506
tors. eta vs tors. theta energy: -14.668
Dist. restrs. and SS energy: 4.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 71
Temperature: 1.157143
Total energy: -249.323564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.323564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.307892 (E_RNA)
where:
Base-Base interactions energy: -186.010
where: short stacking energy: -78.516
Base-Backbone interact. energy: -0.378
local terms energy: -63.920545
where:
bonds (distance) C4'-P energy: -9.180
bonds (distance) P-C4' energy: -18.918
flat angles C4'-P-C4' energy: -20.931
flat angles P-C4'-P energy: -2.637
tors. eta vs tors. theta energy: -12.254
Dist. restrs. and SS energy: 0.984 (S_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: 71
Temperature: 1.221429
Total energy: -214.644945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.644945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.226676 (E_RNA)
where:
Base-Base interactions energy: -147.745
where: short stacking energy: -64.443
Base-Backbone interact. energy: -0.059
local terms energy: -73.422357
where:
bonds (distance) C4'-P energy: -9.890
bonds (distance) P-C4' energy: -20.139
flat angles C4'-P-C4' energy: -17.430
flat angles P-C4'-P energy: -7.546
tors. eta vs tors. theta energy: -18.418
Dist. restrs. and SS energy: 6.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 71
Temperature: 1.285714
Total energy: -218.339777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.339777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.858829 (E_RNA)
where:
Base-Base interactions energy: -163.682
where: short stacking energy: -66.059
Base-Backbone interact. energy: -0.388
local terms energy: -55.788510
where:
bonds (distance) C4'-P energy: -17.372
bonds (distance) P-C4' energy: -18.804
flat angles C4'-P-C4' energy: -11.262
flat angles P-C4'-P energy: 0.345
tors. eta vs tors. theta energy: -8.695
Dist. restrs. and SS energy: 1.519 (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: 3
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -232.260753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.260753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.691100 (E_RNA)
where:
Base-Base interactions energy: -174.530
where: short stacking energy: -55.619
Base-Backbone interact. energy: -0.397
local terms energy: -57.763389
where:
bonds (distance) C4'-P energy: -15.808
bonds (distance) P-C4' energy: -8.749
flat angles C4'-P-C4' energy: -13.345
flat angles P-C4'-P energy: -9.196
tors. eta vs tors. theta energy: -10.666
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -332.897717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.897717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.158165 (E_RNA)
where:
Base-Base interactions energy: -241.978
where: short stacking energy: -86.775
Base-Backbone interact. energy: -1.092
local terms energy: -90.087606
where:
bonds (distance) C4'-P energy: -21.174
bonds (distance) P-C4' energy: -21.711
flat angles C4'-P-C4' energy: -17.417
flat angles P-C4'-P energy: -14.071
tors. eta vs tors. theta energy: -15.713
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 72
Temperature: 0.964286
Total energy: -322.126487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.126487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.382078 (E_RNA)
where:
Base-Base interactions energy: -229.779
where: short stacking energy: -92.818
Base-Backbone interact. energy: 0.411
local terms energy: -93.013476
where:
bonds (distance) C4'-P energy: -17.943
bonds (distance) P-C4' energy: -18.093
flat angles C4'-P-C4' energy: -19.145
flat angles P-C4'-P energy: -13.704
tors. eta vs tors. theta energy: -24.128
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 72
Temperature: 1.028571
Total energy: -297.869915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.869915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.088534 (E_RNA)
where:
Base-Base interactions energy: -213.246
where: short stacking energy: -69.062
Base-Backbone interact. energy: 0.902
local terms energy: -85.744197
where:
bonds (distance) C4'-P energy: -18.910
bonds (distance) P-C4' energy: -21.299
flat angles C4'-P-C4' energy: -19.408
flat angles P-C4'-P energy: -8.434
tors. eta vs tors. theta energy: -17.694
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 72
Temperature: 1.092857
Total energy: -256.063609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.063609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.349832 (E_RNA)
where:
Base-Base interactions energy: -195.084
where: short stacking energy: -70.924
Base-Backbone interact. energy: -0.844
local terms energy: -64.421297
where:
bonds (distance) C4'-P energy: -15.182
bonds (distance) P-C4' energy: -16.128
flat angles C4'-P-C4' energy: -17.800
flat angles P-C4'-P energy: -4.087
tors. eta vs tors. theta energy: -11.223
Dist. restrs. and SS energy: 4.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 72
Temperature: 1.157143
Total energy: -233.525261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.525261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.721727 (E_RNA)
where:
Base-Base interactions energy: -166.846
where: short stacking energy: -67.539
Base-Backbone interact. energy: -0.300
local terms energy: -71.576250
where:
bonds (distance) C4'-P energy: -13.695
bonds (distance) P-C4' energy: -13.430
flat angles C4'-P-C4' energy: -13.468
flat angles P-C4'-P energy: -13.063
tors. eta vs tors. theta energy: -17.920
Dist. restrs. and SS energy: 5.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 72
Temperature: 1.221429
Total energy: -231.830419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.830419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.039458 (E_RNA)
where:
Base-Base interactions energy: -166.388
where: short stacking energy: -67.386
Base-Backbone interact. energy: -0.317
local terms energy: -66.334327
where:
bonds (distance) C4'-P energy: -15.034
bonds (distance) P-C4' energy: -16.815
flat angles C4'-P-C4' energy: -11.281
flat angles P-C4'-P energy: -12.178
tors. eta vs tors. theta energy: -11.026
Dist. restrs. and SS energy: 1.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 72
Temperature: 1.285714
Total energy: -233.149149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.149149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.875740 (E_RNA)
where:
Base-Base interactions energy: -172.433
where: short stacking energy: -62.225
Base-Backbone interact. energy: 0.084
local terms energy: -61.527357
where:
bonds (distance) C4'-P energy: -13.328
bonds (distance) P-C4' energy: -18.962
flat angles C4'-P-C4' energy: -12.554
flat angles P-C4'-P energy: -11.068
tors. eta vs tors. theta energy: -5.615
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -192.290503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.290503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.994141 (E_RNA)
where:
Base-Base interactions energy: -130.069
where: short stacking energy: -52.795
Base-Backbone interact. energy: -0.295
local terms energy: -66.629290
where:
bonds (distance) C4'-P energy: -14.109
bonds (distance) P-C4' energy: -17.917
flat angles C4'-P-C4' energy: -17.927
flat angles P-C4'-P energy: -10.017
tors. eta vs tors. theta energy: -6.660
Dist. restrs. and SS energy: 4.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -314.745027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.745027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.847493 (E_RNA)
where:
Base-Base interactions energy: -231.750
where: short stacking energy: -82.672
Base-Backbone interact. energy: -0.719
local terms energy: -82.378562
where:
bonds (distance) C4'-P energy: -19.028
bonds (distance) P-C4' energy: -20.680
flat angles C4'-P-C4' energy: -12.238
flat angles P-C4'-P energy: -12.995
tors. eta vs tors. theta energy: -17.437
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 73
Temperature: 0.964286
Total energy: -315.926403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.926403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.069044 (E_RNA)
where:
Base-Base interactions energy: -233.445
where: short stacking energy: -81.820
Base-Backbone interact. energy: -0.933
local terms energy: -81.691201
where:
bonds (distance) C4'-P energy: -19.301
bonds (distance) P-C4' energy: -16.215
flat angles C4'-P-C4' energy: -15.353
flat angles P-C4'-P energy: -12.888
tors. eta vs tors. theta energy: -17.935
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 73
Temperature: 1.028571
Total energy: -317.682444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.682444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.725653 (E_RNA)
where:
Base-Base interactions energy: -225.679
where: short stacking energy: -84.621
Base-Backbone interact. energy: -0.442
local terms energy: -91.604848
where:
bonds (distance) C4'-P energy: -18.629
bonds (distance) P-C4' energy: -21.620
flat angles C4'-P-C4' energy: -14.586
flat angles P-C4'-P energy: -15.820
tors. eta vs tors. theta energy: -20.950
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 73
Temperature: 1.092857
Total energy: -242.729251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.729251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.749876 (E_RNA)
where:
Base-Base interactions energy: -179.028
where: short stacking energy: -82.276
Base-Backbone interact. energy: -0.539
local terms energy: -70.182667
where:
bonds (distance) C4'-P energy: -12.396
bonds (distance) P-C4' energy: -18.319
flat angles C4'-P-C4' energy: -14.795
flat angles P-C4'-P energy: -7.790
tors. eta vs tors. theta energy: -16.882
Dist. restrs. and SS energy: 7.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 73
Temperature: 1.157143
Total energy: -255.197466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.197466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.011000 (E_RNA)
where:
Base-Base interactions energy: -184.214
where: short stacking energy: -65.308
Base-Backbone interact. energy: 1.093
local terms energy: -78.890107
where:
bonds (distance) C4'-P energy: -14.792
bonds (distance) P-C4' energy: -17.877
flat angles C4'-P-C4' energy: -15.584
flat angles P-C4'-P energy: -14.947
tors. eta vs tors. theta energy: -15.690
Dist. restrs. and SS energy: 6.814 (S_DIST_RNA)
chem. 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: 1.221429
Total energy: -226.197433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.197433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.489995 (E_RNA)
where:
Base-Base interactions energy: -160.926
where: short stacking energy: -56.886
Base-Backbone interact. energy: 1.944
local terms energy: -67.508361
where:
bonds (distance) C4'-P energy: -17.136
bonds (distance) P-C4' energy: -19.126
flat angles C4'-P-C4' energy: -15.188
flat angles P-C4'-P energy: -11.089
tors. eta vs tors. theta energy: -4.970
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 73
Temperature: 1.285714
Total energy: -210.326966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.326966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.668837 (E_RNA)
where:
Base-Base interactions energy: -145.361
where: short stacking energy: -55.377
Base-Backbone interact. energy: -0.827
local terms energy: -65.480543
where:
bonds (distance) C4'-P energy: -15.807
bonds (distance) P-C4' energy: -13.817
flat angles C4'-P-C4' energy: -19.820
flat angles P-C4'-P energy: -3.382
tors. eta vs tors. theta energy: -12.654
Dist. restrs. and SS energy: 1.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -222.545194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.545194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.425388 (E_RNA)
where:
Base-Base interactions energy: -159.393
where: short stacking energy: -61.081
Base-Backbone interact. energy: -0.333
local terms energy: -63.699399
where:
bonds (distance) C4'-P energy: -8.460
bonds (distance) P-C4' energy: -19.977
flat angles C4'-P-C4' energy: -11.844
flat angles P-C4'-P energy: -10.217
tors. eta vs tors. theta energy: -13.201
Dist. restrs. and SS energy: 0.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -321.222527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.222527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.283101 (E_RNA)
where:
Base-Base interactions energy: -234.790
where: short stacking energy: -77.955
Base-Backbone interact. energy: -1.446
local terms energy: -85.047476
where:
bonds (distance) C4'-P energy: -19.078
bonds (distance) P-C4' energy: -15.577
flat angles C4'-P-C4' energy: -16.182
flat angles P-C4'-P energy: -13.186
tors. eta vs tors. theta energy: -21.025
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 74
Temperature: 0.964286
Total energy: -311.720190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.720190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.874030 (E_RNA)
where:
Base-Base interactions energy: -225.080
where: short stacking energy: -90.140
Base-Backbone interact. energy: -0.410
local terms energy: -86.384388
where:
bonds (distance) C4'-P energy: -19.980
bonds (distance) P-C4' energy: -19.226
flat angles C4'-P-C4' energy: -15.066
flat angles P-C4'-P energy: -15.907
tors. eta vs tors. theta energy: -16.206
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 74
Temperature: 1.028571
Total energy: -311.808136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.808136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.829229 (E_RNA)
where:
Base-Base interactions energy: -234.124
where: short stacking energy: -84.694
Base-Backbone interact. energy: 2.638
local terms energy: -80.343180
where:
bonds (distance) C4'-P energy: -20.038
bonds (distance) P-C4' energy: -12.271
flat angles C4'-P-C4' energy: -15.630
flat angles P-C4'-P energy: -12.793
tors. eta vs tors. theta energy: -19.611
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 74
Temperature: 1.092857
Total energy: -242.744935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.744935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.777519 (E_RNA)
where:
Base-Base interactions energy: -170.472
where: short stacking energy: -82.537
Base-Backbone interact. energy: -0.189
local terms energy: -81.116306
where:
bonds (distance) C4'-P energy: -15.711
bonds (distance) P-C4' energy: -16.164
flat angles C4'-P-C4' energy: -18.194
flat angles P-C4'-P energy: -11.318
tors. eta vs tors. theta energy: -19.729
Dist. restrs. and SS energy: 9.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 74
Temperature: 1.157143
Total energy: -263.623600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.623600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.665596 (E_RNA)
where:
Base-Base interactions energy: -191.543
where: short stacking energy: -74.920
Base-Backbone interact. energy: -0.328
local terms energy: -71.794582
where:
bonds (distance) C4'-P energy: -12.407
bonds (distance) P-C4' energy: -18.935
flat angles C4'-P-C4' energy: -15.990
flat angles P-C4'-P energy: -12.057
tors. eta vs tors. theta energy: -12.405
Dist. restrs. and SS energy: 0.042 (S_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: 74
Temperature: 1.221429
Total energy: -248.921806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.921806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.657882 (E_RNA)
where:
Base-Base interactions energy: -185.188
where: short stacking energy: -60.732
Base-Backbone interact. energy: -0.956
local terms energy: -68.513678
where:
bonds (distance) C4'-P energy: -11.803
bonds (distance) P-C4' energy: -16.916
flat angles C4'-P-C4' energy: -15.417
flat angles P-C4'-P energy: -9.851
tors. eta vs tors. theta energy: -14.526
Dist. restrs. and SS energy: 5.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 74
Temperature: 1.285714
Total energy: -219.836856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.836856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.069650 (E_RNA)
where:
Base-Base interactions energy: -148.164
where: short stacking energy: -52.262
Base-Backbone interact. energy: 0.504
local terms energy: -73.408832
where:
bonds (distance) C4'-P energy: -13.501
bonds (distance) P-C4' energy: -17.248
flat angles C4'-P-C4' energy: -16.775
flat angles P-C4'-P energy: -12.812
tors. eta vs tors. theta energy: -13.073
Dist. restrs. and SS energy: 1.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -218.280566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.280566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.680746 (E_RNA)
where:
Base-Base interactions energy: -153.882
where: short stacking energy: -50.749
Base-Backbone interact. energy: -0.415
local terms energy: -64.383647
where:
bonds (distance) C4'-P energy: -12.811
bonds (distance) P-C4' energy: -18.612
flat angles C4'-P-C4' energy: -14.974
flat angles P-C4'-P energy: -12.168
tors. eta vs tors. theta energy: -5.820
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -322.479708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.479708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.511690 (E_RNA)
where:
Base-Base interactions energy: -235.858
where: short stacking energy: -86.848
Base-Backbone interact. energy: -0.919
local terms energy: -85.734635
where:
bonds (distance) C4'-P energy: -21.537
bonds (distance) P-C4' energy: -13.653
flat angles C4'-P-C4' energy: -20.290
flat angles P-C4'-P energy: -11.687
tors. eta vs tors. theta energy: -18.566
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 75
Temperature: 0.964286
Total energy: -316.584837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.584837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.632170 (E_RNA)
where:
Base-Base interactions energy: -223.656
where: short stacking energy: -83.360
Base-Backbone interact. energy: 0.043
local terms energy: -93.019596
where:
bonds (distance) C4'-P energy: -20.101
bonds (distance) P-C4' energy: -21.945
flat angles C4'-P-C4' energy: -15.034
flat angles P-C4'-P energy: -13.401
tors. eta vs tors. theta energy: -22.539
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 75
Temperature: 1.028571
Total energy: -310.630980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.630980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.868484 (E_RNA)
where:
Base-Base interactions energy: -227.659
where: short stacking energy: -85.362
Base-Backbone interact. energy: -0.328
local terms energy: -82.882253
where:
bonds (distance) C4'-P energy: -17.413
bonds (distance) P-C4' energy: -19.391
flat angles C4'-P-C4' energy: -19.082
flat angles P-C4'-P energy: -9.870
tors. eta vs tors. theta energy: -17.126
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 75
Temperature: 1.092857
Total energy: -249.537655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.537655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.782855 (E_RNA)
where:
Base-Base interactions energy: -174.263
where: short stacking energy: -66.883
Base-Backbone interact. energy: -0.141
local terms energy: -75.378978
where:
bonds (distance) C4'-P energy: -16.712
bonds (distance) P-C4' energy: -16.813
flat angles C4'-P-C4' energy: -17.464
flat angles P-C4'-P energy: -18.253
tors. eta vs tors. theta energy: -6.136
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 75
Temperature: 1.157143
Total energy: -234.824151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.824151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.812923 (E_RNA)
where:
Base-Base interactions energy: -159.873
where: short stacking energy: -76.100
Base-Backbone interact. energy: -0.484
local terms energy: -82.456078
where:
bonds (distance) C4'-P energy: -16.901
bonds (distance) P-C4' energy: -19.150
flat angles C4'-P-C4' energy: -15.656
flat angles P-C4'-P energy: -12.930
tors. eta vs tors. theta energy: -17.818
Dist. restrs. and SS energy: 7.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 75
Temperature: 1.221429
Total energy: -240.543667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.543667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.195652 (E_RNA)
where:
Base-Base interactions energy: -171.907
where: short stacking energy: -60.729
Base-Backbone interact. energy: -1.309
local terms energy: -72.980388
where:
bonds (distance) C4'-P energy: -18.148
bonds (distance) P-C4' energy: -15.312
flat angles C4'-P-C4' energy: -13.791
flat angles P-C4'-P energy: -11.380
tors. eta vs tors. theta energy: -14.349
Dist. restrs. and SS energy: 5.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 75
Temperature: 1.285714
Total energy: -205.686681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.686681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.560652 (E_RNA)
where:
Base-Base interactions energy: -139.518
where: short stacking energy: -52.535
Base-Backbone interact. energy: -0.627
local terms energy: -68.415606
where:
bonds (distance) C4'-P energy: -19.034
bonds (distance) P-C4' energy: -15.850
flat angles C4'-P-C4' energy: -17.124
flat angles P-C4'-P energy: -10.703
tors. eta vs tors. theta energy: -5.705
Dist. restrs. and SS energy: 2.874 (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: 8
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -219.570264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.570264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.950577 (E_RNA)
where:
Base-Base interactions energy: -164.311
where: short stacking energy: -51.317
Base-Backbone interact. energy: -0.120
local terms energy: -55.519591
where:
bonds (distance) C4'-P energy: -8.976
bonds (distance) P-C4' energy: -15.287
flat angles C4'-P-C4' energy: -16.612
flat angles P-C4'-P energy: -5.615
tors. eta vs tors. theta energy: -9.030
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -318.770520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.770520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.857143 (E_RNA)
where:
Base-Base interactions energy: -233.251
where: short stacking energy: -84.266
Base-Backbone interact. energy: 0.015
local terms energy: -85.620973
where:
bonds (distance) C4'-P energy: -12.984
bonds (distance) P-C4' energy: -21.908
flat angles C4'-P-C4' energy: -20.398
flat angles P-C4'-P energy: -11.740
tors. eta vs tors. theta energy: -18.591
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 76
Temperature: 0.964286
Total energy: -323.073536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.073536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.368595 (E_RNA)
where:
Base-Base interactions energy: -233.454
where: short stacking energy: -91.271
Base-Backbone interact. energy: 0.694
local terms energy: -90.608061
where:
bonds (distance) C4'-P energy: -19.155
bonds (distance) P-C4' energy: -18.551
flat angles C4'-P-C4' energy: -15.258
flat angles P-C4'-P energy: -11.906
tors. eta vs tors. theta energy: -25.738
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 76
Temperature: 1.028571
Total energy: -291.076096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.076096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.135108 (E_RNA)
where:
Base-Base interactions energy: -210.020
where: short stacking energy: -76.691
Base-Backbone interact. energy: -0.315
local terms energy: -80.800343
where:
bonds (distance) C4'-P energy: -15.568
bonds (distance) P-C4' energy: -19.606
flat angles C4'-P-C4' energy: -20.413
flat angles P-C4'-P energy: -8.636
tors. eta vs tors. theta energy: -16.578
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 76
Temperature: 1.092857
Total energy: -249.833780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.833780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.279185 (E_RNA)
where:
Base-Base interactions energy: -178.289
where: short stacking energy: -72.064
Base-Backbone interact. energy: -0.194
local terms energy: -71.795858
where:
bonds (distance) C4'-P energy: -17.206
bonds (distance) P-C4' energy: -16.078
flat angles C4'-P-C4' energy: -15.281
flat angles P-C4'-P energy: -13.798
tors. eta vs tors. theta energy: -9.434
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 76
Temperature: 1.157143
Total energy: -228.098744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.098744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.094896 (E_RNA)
where:
Base-Base interactions energy: -172.652
where: short stacking energy: -70.502
Base-Backbone interact. energy: -0.387
local terms energy: -62.055773
where:
bonds (distance) C4'-P energy: -15.455
bonds (distance) P-C4' energy: -12.783
flat angles C4'-P-C4' energy: -12.655
flat angles P-C4'-P energy: -4.921
tors. eta vs tors. theta energy: -16.242
Dist. restrs. and SS energy: 6.996 (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: 1
=====================================
Write number: 76
Temperature: 1.221429
Total energy: -224.726725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.726725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.396643 (E_RNA)
where:
Base-Base interactions energy: -163.194
where: short stacking energy: -64.398
Base-Backbone interact. energy: -1.203
local terms energy: -65.999018
where:
bonds (distance) C4'-P energy: -8.985
bonds (distance) P-C4' energy: -19.425
flat angles C4'-P-C4' energy: -19.613
flat angles P-C4'-P energy: -9.312
tors. eta vs tors. theta energy: -8.665
Dist. restrs. and SS energy: 5.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 76
Temperature: 1.285714
Total energy: -237.618364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.618364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.902003 (E_RNA)
where:
Base-Base interactions energy: -171.346
where: short stacking energy: -67.628
Base-Backbone interact. energy: -0.644
local terms energy: -65.912705
where:
bonds (distance) C4'-P energy: -20.303
bonds (distance) P-C4' energy: -13.164
flat angles C4'-P-C4' energy: -13.582
flat angles P-C4'-P energy: -8.662
tors. eta vs tors. theta energy: -10.201
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -181.923846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.923846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.259680 (E_RNA)
where:
Base-Base interactions energy: -126.485
where: short stacking energy: -54.098
Base-Backbone interact. energy: 1.826
local terms energy: -64.600958
where:
bonds (distance) C4'-P energy: -16.346
bonds (distance) P-C4' energy: -15.694
flat angles C4'-P-C4' energy: -18.500
flat angles P-C4'-P energy: -7.987
tors. eta vs tors. theta energy: -6.075
Dist. restrs. and SS energy: 7.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -314.820571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.820571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.875409 (E_RNA)
where:
Base-Base interactions energy: -228.841
where: short stacking energy: -82.470
Base-Backbone interact. energy: 0.433
local terms energy: -86.467435
where:
bonds (distance) C4'-P energy: -20.491
bonds (distance) P-C4' energy: -19.166
flat angles C4'-P-C4' energy: -20.240
flat angles P-C4'-P energy: -5.128
tors. eta vs tors. theta energy: -21.442
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 77
Temperature: 0.964286
Total energy: -317.539135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.539135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.552194 (E_RNA)
where:
Base-Base interactions energy: -232.082
where: short stacking energy: -84.906
Base-Backbone interact. energy: -2.181
local terms energy: -83.289845
where:
bonds (distance) C4'-P energy: -19.435
bonds (distance) P-C4' energy: -15.598
flat angles C4'-P-C4' energy: -15.798
flat angles P-C4'-P energy: -8.722
tors. eta vs tors. theta energy: -23.736
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 77
Temperature: 1.028571
Total energy: -293.700866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.700866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.747585 (E_RNA)
where:
Base-Base interactions energy: -218.272
where: short stacking energy: -91.993
Base-Backbone interact. energy: 0.053
local terms energy: -75.529212
where:
bonds (distance) C4'-P energy: -11.932
bonds (distance) P-C4' energy: -18.235
flat angles C4'-P-C4' energy: -17.924
flat angles P-C4'-P energy: -10.902
tors. eta vs tors. theta energy: -16.537
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 77
Temperature: 1.092857
Total energy: -256.641977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.641977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.683219 (E_RNA)
where:
Base-Base interactions energy: -175.430
where: short stacking energy: -65.771
Base-Backbone interact. energy: -0.257
local terms energy: -80.996468
where:
bonds (distance) C4'-P energy: -20.555
bonds (distance) P-C4' energy: -17.882
flat angles C4'-P-C4' energy: -16.926
flat angles P-C4'-P energy: -17.250
tors. eta vs tors. theta energy: -8.383
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 77
Temperature: 1.157143
Total energy: -212.740016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.740016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.127208 (E_RNA)
where:
Base-Base interactions energy: -152.529
where: short stacking energy: -57.354
Base-Backbone interact. energy: 1.740
local terms energy: -69.337922
where:
bonds (distance) C4'-P energy: -19.242
bonds (distance) P-C4' energy: -15.982
flat angles C4'-P-C4' energy: -11.357
flat angles P-C4'-P energy: -9.268
tors. eta vs tors. theta energy: -13.489
Dist. restrs. and SS energy: 7.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 77
Temperature: 1.221429
Total energy: -235.747381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.747381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.827498 (E_RNA)
where:
Base-Base interactions energy: -162.551
where: short stacking energy: -57.171
Base-Backbone interact. energy: -1.095
local terms energy: -77.181295
where:
bonds (distance) C4'-P energy: -13.738
bonds (distance) P-C4' energy: -20.701
flat angles C4'-P-C4' energy: -15.696
flat angles P-C4'-P energy: -12.733
tors. eta vs tors. theta energy: -14.314
Dist. restrs. and SS energy: 5.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 77
Temperature: 1.285714
Total energy: -227.399201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.399201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.566163 (E_RNA)
where:
Base-Base interactions energy: -173.981
where: short stacking energy: -53.299
Base-Backbone interact. energy: -0.463
local terms energy: -53.121846
where:
bonds (distance) C4'-P energy: -5.548
bonds (distance) P-C4' energy: -18.913
flat angles C4'-P-C4' energy: -15.404
flat angles P-C4'-P energy: -2.482
tors. eta vs tors. theta energy: -10.774
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -184.222867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.222867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.730134 (E_RNA)
where:
Base-Base interactions energy: -136.472
where: short stacking energy: -61.425
Base-Backbone interact. energy: 0.012
local terms energy: -56.270142
where:
bonds (distance) C4'-P energy: -5.172
bonds (distance) P-C4' energy: -15.390
flat angles C4'-P-C4' energy: -17.059
flat angles P-C4'-P energy: -12.860
tors. eta vs tors. theta energy: -5.790
Dist. restrs. and SS energy: 8.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -332.279512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.279512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.297271 (E_RNA)
where:
Base-Base interactions energy: -239.634
where: short stacking energy: -90.266
Base-Backbone interact. energy: 0.106
local terms energy: -92.768909
where:
bonds (distance) C4'-P energy: -16.699
bonds (distance) P-C4' energy: -18.321
flat angles C4'-P-C4' energy: -19.341
flat angles P-C4'-P energy: -15.803
tors. eta vs tors. theta energy: -22.605
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 78
Temperature: 0.964286
Total energy: -306.864291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.864291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.864291 (E_RNA)
where:
Base-Base interactions energy: -224.110
where: short stacking energy: -81.252
Base-Backbone interact. energy: 1.143
local terms energy: -83.896714
where:
bonds (distance) C4'-P energy: -17.792
bonds (distance) P-C4' energy: -15.342
flat angles C4'-P-C4' energy: -14.858
flat angles P-C4'-P energy: -14.121
tors. eta vs tors. theta energy: -21.784
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 78
Temperature: 1.028571
Total energy: -287.682932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.682932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.845187 (E_RNA)
where:
Base-Base interactions energy: -203.292
where: short stacking energy: -78.453
Base-Backbone interact. energy: -1.839
local terms energy: -82.714135
where:
bonds (distance) C4'-P energy: -16.334
bonds (distance) P-C4' energy: -20.438
flat angles C4'-P-C4' energy: -14.940
flat angles P-C4'-P energy: -15.893
tors. eta vs tors. theta energy: -15.109
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 78
Temperature: 1.092857
Total energy: -250.148348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.148348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.529876 (E_RNA)
where:
Base-Base interactions energy: -168.723
where: short stacking energy: -64.364
Base-Backbone interact. energy: -0.365
local terms energy: -81.441314
where:
bonds (distance) C4'-P energy: -19.737
bonds (distance) P-C4' energy: -16.155
flat angles C4'-P-C4' energy: -19.345
flat angles P-C4'-P energy: -14.586
tors. eta vs tors. theta energy: -11.617
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 78
Temperature: 1.157143
Total energy: -232.771901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.771901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.538444 (E_RNA)
where:
Base-Base interactions energy: -173.914
where: short stacking energy: -68.297
Base-Backbone interact. energy: -0.752
local terms energy: -64.872654
where:
bonds (distance) C4'-P energy: -8.439
bonds (distance) P-C4' energy: -20.670
flat angles C4'-P-C4' energy: -17.596
flat angles P-C4'-P energy: -7.904
tors. eta vs tors. theta energy: -10.264
Dist. restrs. and SS energy: 6.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 78
Temperature: 1.221429
Total energy: -207.450522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.450522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.736432 (E_RNA)
where:
Base-Base interactions energy: -145.932
where: short stacking energy: -55.770
Base-Backbone interact. energy: -0.577
local terms energy: -69.227080
where:
bonds (distance) C4'-P energy: -17.942
bonds (distance) P-C4' energy: -14.591
flat angles C4'-P-C4' energy: -13.701
flat angles P-C4'-P energy: -12.935
tors. eta vs tors. theta energy: -10.058
Dist. restrs. and SS energy: 8.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 78
Temperature: 1.285714
Total energy: -221.785587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.785587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.146962 (E_RNA)
where:
Base-Base interactions energy: -160.361
where: short stacking energy: -54.667
Base-Backbone interact. energy: -0.648
local terms energy: -61.138710
where:
bonds (distance) C4'-P energy: -16.499
bonds (distance) P-C4' energy: -13.282
flat angles C4'-P-C4' energy: -15.429
flat angles P-C4'-P energy: -9.176
tors. eta vs tors. theta energy: -6.753
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -160.917801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.917801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.009114 (E_RNA)
where:
Base-Base interactions energy: -116.001
where: short stacking energy: -48.096
Base-Backbone interact. energy: 5.486
local terms energy: -55.493581
where:
bonds (distance) C4'-P energy: -11.576
bonds (distance) P-C4' energy: -12.874
flat angles C4'-P-C4' energy: -15.723
flat angles P-C4'-P energy: -10.199
tors. eta vs tors. theta energy: -5.122
Dist. restrs. and SS energy: 5.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -326.532417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.532417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.716142 (E_RNA)
where:
Base-Base interactions energy: -227.537
where: short stacking energy: -92.908
Base-Backbone interact. energy: 1.039
local terms energy: -100.217450
where:
bonds (distance) C4'-P energy: -22.581
bonds (distance) P-C4' energy: -18.472
flat angles C4'-P-C4' energy: -20.139
flat angles P-C4'-P energy: -13.550
tors. eta vs tors. theta energy: -25.476
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 79
Temperature: 0.964286
Total energy: -309.550738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.550738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.844063 (E_RNA)
where:
Base-Base interactions energy: -218.446
where: short stacking energy: -78.328
Base-Backbone interact. energy: -0.493
local terms energy: -90.904774
where:
bonds (distance) C4'-P energy: -20.489
bonds (distance) P-C4' energy: -19.008
flat angles C4'-P-C4' energy: -19.310
flat angles P-C4'-P energy: -12.720
tors. eta vs tors. theta energy: -19.377
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 79
Temperature: 1.028571
Total energy: -283.186419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.186419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.362429 (E_RNA)
where:
Base-Base interactions energy: -189.716
where: short stacking energy: -69.630
Base-Backbone interact. energy: -1.300
local terms energy: -92.346186
where:
bonds (distance) C4'-P energy: -17.288
bonds (distance) P-C4' energy: -20.163
flat angles C4'-P-C4' energy: -21.953
flat angles P-C4'-P energy: -15.577
tors. eta vs tors. theta energy: -17.365
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 79
Temperature: 1.092857
Total energy: -226.356041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.356041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.469721 (E_RNA)
where:
Base-Base interactions energy: -164.526
where: short stacking energy: -57.239
Base-Backbone interact. energy: 0.946
local terms energy: -66.889835
where:
bonds (distance) C4'-P energy: -16.184
bonds (distance) P-C4' energy: -15.214
flat angles C4'-P-C4' energy: -17.455
flat angles P-C4'-P energy: -9.267
tors. eta vs tors. theta energy: -8.770
Dist. restrs. and SS energy: 4.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 79
Temperature: 1.157143
Total energy: -243.861879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.861879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.991292 (E_RNA)
where:
Base-Base interactions energy: -165.806
where: short stacking energy: -61.654
Base-Backbone interact. energy: -0.561
local terms energy: -77.624542
where:
bonds (distance) C4'-P energy: -19.687
bonds (distance) P-C4' energy: -15.534
flat angles C4'-P-C4' energy: -19.232
flat angles P-C4'-P energy: -15.106
tors. eta vs tors. theta energy: -8.065
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 79
Temperature: 1.221429
Total energy: -238.152195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.152195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.521667 (E_RNA)
where:
Base-Base interactions energy: -174.218
where: short stacking energy: -67.624
Base-Backbone interact. energy: -0.285
local terms energy: -64.018688
where:
bonds (distance) C4'-P energy: -11.347
bonds (distance) P-C4' energy: -15.184
flat angles C4'-P-C4' energy: -15.110
flat angles P-C4'-P energy: -8.768
tors. eta vs tors. theta energy: -13.610
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 79
Temperature: 1.285714
Total energy: -208.958478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.958478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.945075 (E_RNA)
where:
Base-Base interactions energy: -150.671
where: short stacking energy: -60.657
Base-Backbone interact. energy: -0.778
local terms energy: -65.496215
where:
bonds (distance) C4'-P energy: -17.551
bonds (distance) P-C4' energy: -15.189
flat angles C4'-P-C4' energy: -7.540
flat angles P-C4'-P energy: -11.210
tors. eta vs tors. theta energy: -14.006
Dist. restrs. and SS energy: 7.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -163.412221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.412221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.816906 (E_RNA)
where:
Base-Base interactions energy: -105.533
where: short stacking energy: -38.862
Base-Backbone interact. energy: -0.281
local terms energy: -64.003673
where:
bonds (distance) C4'-P energy: -11.491
bonds (distance) P-C4' energy: -20.408
flat angles C4'-P-C4' energy: -15.166
flat angles P-C4'-P energy: -13.046
tors. eta vs tors. theta energy: -3.894
Dist. restrs. and SS energy: 6.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -312.509987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.509987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.611668 (E_RNA)
where:
Base-Base interactions energy: -214.471
where: short stacking energy: -83.546
Base-Backbone interact. energy: -0.809
local terms energy: -97.332423
where:
bonds (distance) C4'-P energy: -20.431
bonds (distance) P-C4' energy: -21.965
flat angles C4'-P-C4' energy: -20.265
flat angles P-C4'-P energy: -15.302
tors. eta vs tors. theta energy: -19.369
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 80
Temperature: 0.964286
Total energy: -336.870087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.870087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.892191 (E_RNA)
where:
Base-Base interactions energy: -243.805
where: short stacking energy: -83.903
Base-Backbone interact. energy: -0.248
local terms energy: -92.839697
where:
bonds (distance) C4'-P energy: -20.566
bonds (distance) P-C4' energy: -14.650
flat angles C4'-P-C4' energy: -19.985
flat angles P-C4'-P energy: -15.763
tors. eta vs tors. theta energy: -21.876
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 80
Temperature: 1.028571
Total energy: -301.721021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.721021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.721021 (E_RNA)
where:
Base-Base interactions energy: -223.818
where: short stacking energy: -76.231
Base-Backbone interact. energy: 0.464
local terms energy: -78.367346
where:
bonds (distance) C4'-P energy: -15.666
bonds (distance) P-C4' energy: -20.548
flat angles C4'-P-C4' energy: -11.327
flat angles P-C4'-P energy: -15.650
tors. eta vs tors. theta energy: -15.176
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 80
Temperature: 1.092857
Total energy: -238.189658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.189658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.139459 (E_RNA)
where:
Base-Base interactions energy: -170.821
where: short stacking energy: -56.685
Base-Backbone interact. energy: -0.292
local terms energy: -72.026231
where:
bonds (distance) C4'-P energy: -16.524
bonds (distance) P-C4' energy: -22.088
flat angles C4'-P-C4' energy: -13.604
flat angles P-C4'-P energy: -8.989
tors. eta vs tors. theta energy: -10.822
Dist. restrs. and SS energy: 4.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 80
Temperature: 1.157143
Total energy: -246.903475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.903475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.329507 (E_RNA)
where:
Base-Base interactions energy: -179.000
where: short stacking energy: -57.870
Base-Backbone interact. energy: 2.674
local terms energy: -71.003473
where:
bonds (distance) C4'-P energy: -20.063
bonds (distance) P-C4' energy: -11.529
flat angles C4'-P-C4' energy: -18.320
flat angles P-C4'-P energy: -13.954
tors. eta vs tors. theta energy: -7.138
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 80
Temperature: 1.221429
Total energy: -226.397464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.397464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.473416 (E_RNA)
where:
Base-Base interactions energy: -162.095
where: short stacking energy: -54.311
Base-Backbone interact. energy: -0.016
local terms energy: -65.362354
where:
bonds (distance) C4'-P energy: -15.912
bonds (distance) P-C4' energy: -19.744
flat angles C4'-P-C4' energy: -9.034
flat angles P-C4'-P energy: -13.064
tors. eta vs tors. theta energy: -7.609
Dist. restrs. and SS energy: 1.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 80
Temperature: 1.285714
Total energy: -206.448339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.448339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.790219 (E_RNA)
where:
Base-Base interactions energy: -145.302
where: short stacking energy: -57.562
Base-Backbone interact. energy: -0.437
local terms energy: -66.051337
where:
bonds (distance) C4'-P energy: -13.872
bonds (distance) P-C4' energy: -19.491
flat angles C4'-P-C4' energy: -8.061
flat angles P-C4'-P energy: -10.350
tors. eta vs tors. theta energy: -14.276
Dist. restrs. and SS energy: 5.342 (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: 6
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -170.323146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.323146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.622331 (E_RNA)
where:
Base-Base interactions energy: -121.755
where: short stacking energy: -48.864
Base-Backbone interact. energy: 1.043
local terms energy: -56.910565
where:
bonds (distance) C4'-P energy: -12.288
bonds (distance) P-C4' energy: -15.819
flat angles C4'-P-C4' energy: -15.937
flat angles P-C4'-P energy: -8.276
tors. eta vs tors. theta energy: -4.590
Dist. restrs. and SS energy: 7.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -298.706861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.706861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.042154 (E_RNA)
where:
Base-Base interactions energy: -218.008
where: short stacking energy: -79.704
Base-Backbone interact. energy: -1.580
local terms energy: -79.453888
where:
bonds (distance) C4'-P energy: -16.943
bonds (distance) P-C4' energy: -14.513
flat angles C4'-P-C4' energy: -16.452
flat angles P-C4'-P energy: -14.443
tors. eta vs tors. theta energy: -17.103
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 81
Temperature: 0.964286
Total energy: -305.110725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.110725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.126269 (E_RNA)
where:
Base-Base interactions energy: -226.013
where: short stacking energy: -80.733
Base-Backbone interact. energy: -1.559
local terms energy: -77.554245
where:
bonds (distance) C4'-P energy: -14.139
bonds (distance) P-C4' energy: -22.622
flat angles C4'-P-C4' energy: -10.189
flat angles P-C4'-P energy: -14.585
tors. eta vs tors. theta energy: -16.020
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 81
Temperature: 1.028571
Total energy: -332.377485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.377485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.617310 (E_RNA)
where:
Base-Base interactions energy: -240.065
where: short stacking energy: -89.914
Base-Backbone interact. energy: -0.961
local terms energy: -91.591591
where:
bonds (distance) C4'-P energy: -19.639
bonds (distance) P-C4' energy: -17.488
flat angles C4'-P-C4' energy: -17.711
flat angles P-C4'-P energy: -14.841
tors. eta vs tors. theta energy: -21.911
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 81
Temperature: 1.092857
Total energy: -251.553824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.553824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.865083 (E_RNA)
where:
Base-Base interactions energy: -170.584
where: short stacking energy: -60.750
Base-Backbone interact. energy: -0.964
local terms energy: -80.317016
where:
bonds (distance) C4'-P energy: -20.589
bonds (distance) P-C4' energy: -15.916
flat angles C4'-P-C4' energy: -22.274
flat angles P-C4'-P energy: -13.053
tors. eta vs tors. theta energy: -8.485
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 81
Temperature: 1.157143
Total energy: -219.960780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.960780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.895621 (E_RNA)
where:
Base-Base interactions energy: -159.402
where: short stacking energy: -50.919
Base-Backbone interact. energy: 0.699
local terms energy: -69.193051
where:
bonds (distance) C4'-P energy: -20.188
bonds (distance) P-C4' energy: -19.427
flat angles C4'-P-C4' energy: -14.077
flat angles P-C4'-P energy: -8.605
tors. eta vs tors. theta energy: -6.895
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: 6, replica: 7
=====================================
Write number: 81
Temperature: 1.221429
Total energy: -225.184717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.184717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.820200 (E_RNA)
where:
Base-Base interactions energy: -159.072
where: short stacking energy: -62.478
Base-Backbone interact. energy: -0.267
local terms energy: -71.481152
where:
bonds (distance) C4'-P energy: -15.180
bonds (distance) P-C4' energy: -17.279
flat angles C4'-P-C4' energy: -15.505
flat angles P-C4'-P energy: -9.156
tors. eta vs tors. theta energy: -14.361
Dist. restrs. and SS energy: 5.635 (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: 81
Temperature: 1.285714
Total energy: -220.872253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.872253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.141638 (E_RNA)
where:
Base-Base interactions energy: -166.416
where: short stacking energy: -57.639
Base-Backbone interact. energy: -0.158
local terms energy: -54.567230
where:
bonds (distance) C4'-P energy: -11.203
bonds (distance) P-C4' energy: -14.244
flat angles C4'-P-C4' energy: -12.810
flat angles P-C4'-P energy: -7.594
tors. eta vs tors. theta energy: -8.717
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -155.871498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.871498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.205868 (E_RNA)
where:
Base-Base interactions energy: -104.691
where: short stacking energy: -41.109
Base-Backbone interact. energy: 1.093
local terms energy: -60.608249
where:
bonds (distance) C4'-P energy: -16.737
bonds (distance) P-C4' energy: -19.992
flat angles C4'-P-C4' energy: -16.075
flat angles P-C4'-P energy: -3.620
tors. eta vs tors. theta energy: -4.184
Dist. restrs. and SS energy: 8.334 (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: 4
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -306.881936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.881936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.926443 (E_RNA)
where:
Base-Base interactions energy: -222.575
where: short stacking energy: -81.696
Base-Backbone interact. energy: -1.403
local terms energy: -82.948586
where:
bonds (distance) C4'-P energy: -17.125
bonds (distance) P-C4' energy: -19.594
flat angles C4'-P-C4' energy: -14.874
flat angles P-C4'-P energy: -13.592
tors. eta vs tors. theta energy: -17.764
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 82
Temperature: 0.964286
Total energy: -305.058890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.058890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.223787 (E_RNA)
where:
Base-Base interactions energy: -211.671
where: short stacking energy: -80.795
Base-Backbone interact. energy: -2.489
local terms energy: -91.063364
where:
bonds (distance) C4'-P energy: -17.741
bonds (distance) P-C4' energy: -20.830
flat angles C4'-P-C4' energy: -16.297
flat angles P-C4'-P energy: -16.208
tors. eta vs tors. theta energy: -19.986
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 82
Temperature: 1.028571
Total energy: -326.523676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.523676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.621591 (E_RNA)
where:
Base-Base interactions energy: -233.322
where: short stacking energy: -88.187
Base-Backbone interact. energy: 2.063
local terms energy: -95.362472
where:
bonds (distance) C4'-P energy: -15.994
bonds (distance) P-C4' energy: -18.275
flat angles C4'-P-C4' energy: -21.090
flat angles P-C4'-P energy: -15.844
tors. eta vs tors. theta energy: -24.158
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 82
Temperature: 1.092857
Total energy: -239.362113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.362113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.621698 (E_RNA)
where:
Base-Base interactions energy: -168.425
where: short stacking energy: -65.843
Base-Backbone interact. energy: -0.478
local terms energy: -70.718537
where:
bonds (distance) C4'-P energy: -18.569
bonds (distance) P-C4' energy: -18.216
flat angles C4'-P-C4' energy: -17.120
flat angles P-C4'-P energy: -9.851
tors. eta vs tors. theta energy: -6.963
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 82
Temperature: 1.157143
Total energy: -222.519245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.519245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.858619 (E_RNA)
where:
Base-Base interactions energy: -159.378
where: short stacking energy: -57.558
Base-Backbone interact. energy: -2.357
local terms energy: -67.122753
where:
bonds (distance) C4'-P energy: -15.158
bonds (distance) P-C4' energy: -21.002
flat angles C4'-P-C4' energy: -17.768
flat angles P-C4'-P energy: -5.724
tors. eta vs tors. theta energy: -7.471
Dist. restrs. and SS energy: 6.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 82
Temperature: 1.221429
Total energy: -212.935789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.935789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.318484 (E_RNA)
where:
Base-Base interactions energy: -154.887
where: short stacking energy: -63.622
Base-Backbone interact. energy: -0.498
local terms energy: -62.933249
where:
bonds (distance) C4'-P energy: -17.054
bonds (distance) P-C4' energy: -18.114
flat angles C4'-P-C4' energy: -7.257
flat angles P-C4'-P energy: -10.349
tors. eta vs tors. theta energy: -10.159
Dist. restrs. and SS energy: 5.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 82
Temperature: 1.285714
Total energy: -237.450683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.450683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.789822 (E_RNA)
where:
Base-Base interactions energy: -181.062
where: short stacking energy: -65.651
Base-Backbone interact. energy: -0.504
local terms energy: -56.223210
where:
bonds (distance) C4'-P energy: -11.243
bonds (distance) P-C4' energy: -13.591
flat angles C4'-P-C4' energy: -12.409
flat angles P-C4'-P energy: -10.326
tors. eta vs tors. theta energy: -8.654
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -166.394568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.394568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.899254 (E_RNA)
where:
Base-Base interactions energy: -111.860
where: short stacking energy: -44.072
Base-Backbone interact. energy: -0.950
local terms energy: -59.088366
where:
bonds (distance) C4'-P energy: -13.857
bonds (distance) P-C4' energy: -19.929
flat angles C4'-P-C4' energy: -15.400
flat angles P-C4'-P energy: -3.930
tors. eta vs tors. theta energy: -5.972
Dist. restrs. and SS energy: 5.505 (S_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: 83
Temperature: 0.900000
Total energy: -317.207003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.207003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.255945 (E_RNA)
where:
Base-Base interactions energy: -232.025
where: short stacking energy: -82.254
Base-Backbone interact. energy: -0.911
local terms energy: -84.320613
where:
bonds (distance) C4'-P energy: -20.833
bonds (distance) P-C4' energy: -18.604
flat angles C4'-P-C4' energy: -18.029
flat angles P-C4'-P energy: -11.547
tors. eta vs tors. theta energy: -15.307
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 83
Temperature: 0.964286
Total energy: -309.318525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.318525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.362647 (E_RNA)
where:
Base-Base interactions energy: -226.557
where: short stacking energy: -84.088
Base-Backbone interact. energy: -0.289
local terms energy: -82.516804
where:
bonds (distance) C4'-P energy: -14.242
bonds (distance) P-C4' energy: -19.035
flat angles C4'-P-C4' energy: -16.216
flat angles P-C4'-P energy: -13.562
tors. eta vs tors. theta energy: -19.461
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 83
Temperature: 1.028571
Total energy: -323.852717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.852717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.140863 (E_RNA)
where:
Base-Base interactions energy: -238.612
where: short stacking energy: -89.996
Base-Backbone interact. energy: 2.862
local terms energy: -88.390535
where:
bonds (distance) C4'-P energy: -16.900
bonds (distance) P-C4' energy: -20.272
flat angles C4'-P-C4' energy: -17.938
flat angles P-C4'-P energy: -14.003
tors. eta vs tors. theta energy: -19.277
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 83
Temperature: 1.092857
Total energy: -242.658259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.658259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.060098 (E_RNA)
where:
Base-Base interactions energy: -176.842
where: short stacking energy: -67.601
Base-Backbone interact. energy: -0.714
local terms energy: -69.503726
where:
bonds (distance) C4'-P energy: -18.119
bonds (distance) P-C4' energy: -16.507
flat angles C4'-P-C4' energy: -14.214
flat angles P-C4'-P energy: -10.066
tors. eta vs tors. theta energy: -10.598
Dist. restrs. and SS energy: 4.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 83
Temperature: 1.157143
Total energy: -244.773369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.773369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.954053 (E_RNA)
where:
Base-Base interactions energy: -167.465
where: short stacking energy: -62.693
Base-Backbone interact. energy: 0.938
local terms energy: -78.427064
where:
bonds (distance) C4'-P energy: -17.222
bonds (distance) P-C4' energy: -19.090
flat angles C4'-P-C4' energy: -18.190
flat angles P-C4'-P energy: -14.331
tors. eta vs tors. theta energy: -9.595
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 83
Temperature: 1.221429
Total energy: -229.582906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.582906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.733331 (E_RNA)
where:
Base-Base interactions energy: -161.161
where: short stacking energy: -57.140
Base-Backbone interact. energy: 0.233
local terms energy: -68.805374
where:
bonds (distance) C4'-P energy: -14.553
bonds (distance) P-C4' energy: -16.182
flat angles C4'-P-C4' energy: -11.522
flat angles P-C4'-P energy: -12.648
tors. eta vs tors. theta energy: -13.901
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 83
Temperature: 1.285714
Total energy: -203.691452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.691452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.024515 (E_RNA)
where:
Base-Base interactions energy: -145.830
where: short stacking energy: -56.645
Base-Backbone interact. energy: -0.122
local terms energy: -65.072622
where:
bonds (distance) C4'-P energy: -18.627
bonds (distance) P-C4' energy: -18.622
flat angles C4'-P-C4' energy: -12.757
flat angles P-C4'-P energy: -1.636
tors. eta vs tors. theta energy: -13.431
Dist. restrs. and SS energy: 7.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -166.694684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.694684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.681961 (E_RNA)
where:
Base-Base interactions energy: -112.674
where: short stacking energy: -43.299
Base-Backbone interact. energy: 0.636
local terms energy: -59.644305
where:
bonds (distance) C4'-P energy: -12.882
bonds (distance) P-C4' energy: -16.297
flat angles C4'-P-C4' energy: -14.086
flat angles P-C4'-P energy: -11.125
tors. eta vs tors. theta energy: -5.256
Dist. restrs. and SS energy: 4.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -316.058159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.058159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.231119 (E_RNA)
where:
Base-Base interactions energy: -223.947
where: short stacking energy: -83.567
Base-Backbone interact. energy: -1.761
local terms energy: -90.523661
where:
bonds (distance) C4'-P energy: -18.889
bonds (distance) P-C4' energy: -19.274
flat angles C4'-P-C4' energy: -17.548
flat angles P-C4'-P energy: -14.906
tors. eta vs tors. theta energy: -19.907
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 84
Temperature: 0.964286
Total energy: -310.899090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.899090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.945841 (E_RNA)
where:
Base-Base interactions energy: -223.986
where: short stacking energy: -84.988
Base-Backbone interact. energy: -1.490
local terms energy: -85.470342
where:
bonds (distance) C4'-P energy: -19.522
bonds (distance) P-C4' energy: -21.256
flat angles C4'-P-C4' energy: -19.322
flat angles P-C4'-P energy: -8.908
tors. eta vs tors. theta energy: -16.463
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 84
Temperature: 1.028571
Total energy: -326.220922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.220922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.476849 (E_RNA)
where:
Base-Base interactions energy: -242.115
where: short stacking energy: -97.068
Base-Backbone interact. energy: 0.331
local terms energy: -84.693565
where:
bonds (distance) C4'-P energy: -14.404
bonds (distance) P-C4' energy: -16.516
flat angles C4'-P-C4' energy: -18.885
flat angles P-C4'-P energy: -12.479
tors. eta vs tors. theta energy: -22.409
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 84
Temperature: 1.092857
Total energy: -249.353318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.353318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.305549 (E_RNA)
where:
Base-Base interactions energy: -182.522
where: short stacking energy: -71.758
Base-Backbone interact. energy: -0.884
local terms energy: -71.899141
where:
bonds (distance) C4'-P energy: -14.835
bonds (distance) P-C4' energy: -16.131
flat angles C4'-P-C4' energy: -18.975
flat angles P-C4'-P energy: -8.102
tors. eta vs tors. theta energy: -13.857
Dist. restrs. and SS energy: 5.952 (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: 3
=====================================
Write number: 84
Temperature: 1.157143
Total energy: -241.138414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.138414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.253339 (E_RNA)
where:
Base-Base interactions energy: -165.505
where: short stacking energy: -60.781
Base-Backbone interact. energy: -0.199
local terms energy: -75.549450
where:
bonds (distance) C4'-P energy: -14.336
bonds (distance) P-C4' energy: -16.291
flat angles C4'-P-C4' energy: -20.203
flat angles P-C4'-P energy: -13.112
tors. eta vs tors. theta energy: -11.607
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 84
Temperature: 1.221429
Total energy: -249.800887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.800887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.375982 (E_RNA)
where:
Base-Base interactions energy: -182.398
where: short stacking energy: -65.354
Base-Backbone interact. energy: 0.821
local terms energy: -68.798196
where:
bonds (distance) C4'-P energy: -16.160
bonds (distance) P-C4' energy: -9.431
flat angles C4'-P-C4' energy: -13.353
flat angles P-C4'-P energy: -15.273
tors. eta vs tors. theta energy: -14.582
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 84
Temperature: 1.285714
Total energy: -195.861730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.861730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.104240 (E_RNA)
where:
Base-Base interactions energy: -149.637
where: short stacking energy: -55.918
Base-Backbone interact. energy: -0.369
local terms energy: -55.098459
where:
bonds (distance) C4'-P energy: -14.537
bonds (distance) P-C4' energy: -13.891
flat angles C4'-P-C4' energy: -9.487
flat angles P-C4'-P energy: -6.797
tors. eta vs tors. theta energy: -10.386
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: 8, replica: 6
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -176.310821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.310821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.210873 (E_RNA)
where:
Base-Base interactions energy: -110.767
where: short stacking energy: -44.854
Base-Backbone interact. energy: -1.113
local terms energy: -69.330596
where:
bonds (distance) C4'-P energy: -16.292
bonds (distance) P-C4' energy: -20.883
flat angles C4'-P-C4' energy: -10.166
flat angles P-C4'-P energy: -13.741
tors. eta vs tors. theta energy: -8.249
Dist. restrs. and SS energy: 4.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -324.516418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.516418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.623500 (E_RNA)
where:
Base-Base interactions energy: -235.251
where: short stacking energy: -92.215
Base-Backbone interact. energy: 1.258
local terms energy: -90.630065
where:
bonds (distance) C4'-P energy: -18.069
bonds (distance) P-C4' energy: -19.911
flat angles C4'-P-C4' energy: -20.603
flat angles P-C4'-P energy: -10.902
tors. eta vs tors. theta energy: -21.146
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 85
Temperature: 0.964286
Total energy: -326.698371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.698371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.824004 (E_RNA)
where:
Base-Base interactions energy: -230.727
where: short stacking energy: -84.746
Base-Backbone interact. energy: 0.285
local terms energy: -96.382074
where:
bonds (distance) C4'-P energy: -19.091
bonds (distance) P-C4' energy: -18.558
flat angles C4'-P-C4' energy: -20.967
flat angles P-C4'-P energy: -15.725
tors. eta vs tors. theta energy: -22.041
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 85
Temperature: 1.028571
Total energy: -294.615021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.615021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.683169 (E_RNA)
where:
Base-Base interactions energy: -218.694
where: short stacking energy: -71.340
Base-Backbone interact. energy: -1.002
local terms energy: -74.986343
where:
bonds (distance) C4'-P energy: -20.022
bonds (distance) P-C4' energy: -16.867
flat angles C4'-P-C4' energy: -16.209
flat angles P-C4'-P energy: -8.085
tors. eta vs tors. theta energy: -13.803
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 85
Temperature: 1.092857
Total energy: -265.217610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.217610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.517288 (E_RNA)
where:
Base-Base interactions energy: -187.314
where: short stacking energy: -71.797
Base-Backbone interact. energy: -0.576
local terms energy: -81.626699
where:
bonds (distance) C4'-P energy: -15.108
bonds (distance) P-C4' energy: -19.495
flat angles C4'-P-C4' energy: -19.224
flat angles P-C4'-P energy: -12.594
tors. eta vs tors. theta energy: -15.205
Dist. restrs. and SS energy: 4.300 (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: 85
Temperature: 1.157143
Total energy: -237.820994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.820994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.866308 (E_RNA)
where:
Base-Base interactions energy: -164.884
where: short stacking energy: -59.757
Base-Backbone interact. energy: -0.487
local terms energy: -72.494771
where:
bonds (distance) C4'-P energy: -13.605
bonds (distance) P-C4' energy: -21.622
flat angles C4'-P-C4' energy: -19.056
flat angles P-C4'-P energy: -11.793
tors. eta vs tors. theta energy: -6.418
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 85
Temperature: 1.221429
Total energy: -261.038033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.038033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.107295 (E_RNA)
where:
Base-Base interactions energy: -179.757
where: short stacking energy: -66.631
Base-Backbone interact. energy: 0.745
local terms energy: -82.094746
where:
bonds (distance) C4'-P energy: -17.204
bonds (distance) P-C4' energy: -20.707
flat angles C4'-P-C4' energy: -16.688
flat angles P-C4'-P energy: -14.923
tors. eta vs tors. theta energy: -12.572
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 85
Temperature: 1.285714
Total energy: -216.228593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.228593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.659275 (E_RNA)
where:
Base-Base interactions energy: -158.907
where: short stacking energy: -58.317
Base-Backbone interact. energy: 0.247
local terms energy: -63.999524
where:
bonds (distance) C4'-P energy: -9.640
bonds (distance) P-C4' energy: -18.884
flat angles C4'-P-C4' energy: -17.103
flat angles P-C4'-P energy: -7.870
tors. eta vs tors. theta energy: -10.503
Dist. restrs. and SS energy: 6.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -197.934093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.934093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.615646 (E_RNA)
where:
Base-Base interactions energy: -139.450
where: short stacking energy: -56.642
Base-Backbone interact. energy: 3.593
local terms energy: -66.758127
where:
bonds (distance) C4'-P energy: -18.879
bonds (distance) P-C4' energy: -12.427
flat angles C4'-P-C4' energy: -16.327
flat angles P-C4'-P energy: -3.662
tors. eta vs tors. theta energy: -15.464
Dist. restrs. and SS energy: 4.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -346.173375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.173375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.200715 (E_RNA)
where:
Base-Base interactions energy: -259.550
where: short stacking energy: -98.884
Base-Backbone interact. energy: 3.958
local terms energy: -90.609010
where:
bonds (distance) C4'-P energy: -16.982
bonds (distance) P-C4' energy: -16.169
flat angles C4'-P-C4' energy: -20.967
flat angles P-C4'-P energy: -15.700
tors. eta vs tors. theta energy: -20.791
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 86
Temperature: 0.964286
Total energy: -309.553741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.553741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.214631 (E_RNA)
where:
Base-Base interactions energy: -220.877
where: short stacking energy: -80.477
Base-Backbone interact. energy: -0.477
local terms energy: -88.860681
where:
bonds (distance) C4'-P energy: -18.330
bonds (distance) P-C4' energy: -18.614
flat angles C4'-P-C4' energy: -19.553
flat angles P-C4'-P energy: -13.697
tors. eta vs tors. theta energy: -18.668
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 86
Temperature: 1.028571
Total energy: -300.215686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.215686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.217800 (E_RNA)
where:
Base-Base interactions energy: -211.054
where: short stacking energy: -74.057
Base-Backbone interact. energy: -1.171
local terms energy: -87.992768
where:
bonds (distance) C4'-P energy: -18.263
bonds (distance) P-C4' energy: -20.150
flat angles C4'-P-C4' energy: -18.794
flat angles P-C4'-P energy: -15.323
tors. eta vs tors. theta energy: -15.463
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 86
Temperature: 1.092857
Total energy: -262.233654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.233654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.028051 (E_RNA)
where:
Base-Base interactions energy: -192.637
where: short stacking energy: -73.121
Base-Backbone interact. energy: -0.382
local terms energy: -76.008449
where:
bonds (distance) C4'-P energy: -16.229
bonds (distance) P-C4' energy: -19.594
flat angles C4'-P-C4' energy: -19.021
flat angles P-C4'-P energy: -10.587
tors. eta vs tors. theta energy: -10.578
Dist. restrs. and SS energy: 6.794 (S_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: 86
Temperature: 1.157143
Total energy: -270.891490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.891490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.938500 (E_RNA)
where:
Base-Base interactions energy: -194.427
where: short stacking energy: -78.856
Base-Backbone interact. energy: -0.151
local terms energy: -76.360216
where:
bonds (distance) C4'-P energy: -15.966
bonds (distance) P-C4' energy: -18.508
flat angles C4'-P-C4' energy: -12.943
flat angles P-C4'-P energy: -15.397
tors. eta vs tors. theta energy: -13.547
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 86
Temperature: 1.221429
Total energy: -257.960361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.960361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.078435 (E_RNA)
where:
Base-Base interactions energy: -177.722
where: short stacking energy: -69.123
Base-Backbone interact. energy: -0.576
local terms energy: -79.780300
where:
bonds (distance) C4'-P energy: -17.325
bonds (distance) P-C4' energy: -22.567
flat angles C4'-P-C4' energy: -18.767
flat angles P-C4'-P energy: -12.082
tors. eta vs tors. theta energy: -9.038
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 86
Temperature: 1.285714
Total energy: -203.538031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.538031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.344423 (E_RNA)
where:
Base-Base interactions energy: -134.205
where: short stacking energy: -53.622
Base-Backbone interact. energy: 1.819
local terms energy: -72.958573
where:
bonds (distance) C4'-P energy: -17.620
bonds (distance) P-C4' energy: -15.282
flat angles C4'-P-C4' energy: -19.099
flat angles P-C4'-P energy: -9.267
tors. eta vs tors. theta energy: -11.691
Dist. restrs. and SS energy: 1.806 (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: 7
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -206.898732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.898732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.473745 (E_RNA)
where:
Base-Base interactions energy: -155.209
where: short stacking energy: -40.861
Base-Backbone interact. energy: -0.748
local terms energy: -56.516599
where:
bonds (distance) C4'-P energy: -10.326
bonds (distance) P-C4' energy: -19.244
flat angles C4'-P-C4' energy: -9.887
flat angles P-C4'-P energy: -8.129
tors. eta vs tors. theta energy: -8.931
Dist. restrs. and SS energy: 5.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -333.482123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.482123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.601288 (E_RNA)
where:
Base-Base interactions energy: -244.242
where: short stacking energy: -98.481
Base-Backbone interact. energy: 1.345
local terms energy: -90.704393
where:
bonds (distance) C4'-P energy: -20.952
bonds (distance) P-C4' energy: -15.257
flat angles C4'-P-C4' energy: -17.190
flat angles P-C4'-P energy: -15.732
tors. eta vs tors. theta energy: -21.573
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 87
Temperature: 0.964286
Total energy: -310.135422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.135422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.604555 (E_RNA)
where:
Base-Base interactions energy: -229.556
where: short stacking energy: -88.008
Base-Backbone interact. energy: -0.500
local terms energy: -80.547962
where:
bonds (distance) C4'-P energy: -14.100
bonds (distance) P-C4' energy: -20.684
flat angles C4'-P-C4' energy: -12.035
flat angles P-C4'-P energy: -12.424
tors. eta vs tors. theta energy: -21.306
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 87
Temperature: 1.028571
Total energy: -309.359947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.359947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.620334 (E_RNA)
where:
Base-Base interactions energy: -224.785
where: short stacking energy: -75.585
Base-Backbone interact. energy: -1.641
local terms energy: -83.194802
where:
bonds (distance) C4'-P energy: -21.063
bonds (distance) P-C4' energy: -15.767
flat angles C4'-P-C4' energy: -18.464
flat angles P-C4'-P energy: -13.453
tors. eta vs tors. theta energy: -14.448
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 87
Temperature: 1.092857
Total energy: -265.886062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.886062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.034800 (E_RNA)
where:
Base-Base interactions energy: -185.984
where: short stacking energy: -68.844
Base-Backbone interact. energy: -0.780
local terms energy: -79.271021
where:
bonds (distance) C4'-P energy: -17.658
bonds (distance) P-C4' energy: -21.543
flat angles C4'-P-C4' energy: -15.604
flat angles P-C4'-P energy: -8.035
tors. eta vs tors. theta energy: -16.431
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 87
Temperature: 1.157143
Total energy: -260.857754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.857754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.112176 (E_RNA)
where:
Base-Base interactions energy: -182.504
where: short stacking energy: -68.238
Base-Backbone interact. energy: 1.694
local terms energy: -85.301442
where:
bonds (distance) C4'-P energy: -21.007
bonds (distance) P-C4' energy: -17.389
flat angles C4'-P-C4' energy: -17.938
flat angles P-C4'-P energy: -14.861
tors. eta vs tors. theta energy: -14.106
Dist. restrs. and SS energy: 5.254 (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: 3
=====================================
Write number: 87
Temperature: 1.221429
Total energy: -244.826757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.826757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.122911 (E_RNA)
where:
Base-Base interactions energy: -169.029
where: short stacking energy: -56.222
Base-Backbone interact. energy: 0.302
local terms energy: -76.396164
where:
bonds (distance) C4'-P energy: -18.904
bonds (distance) P-C4' energy: -21.708
flat angles C4'-P-C4' energy: -16.652
flat angles P-C4'-P energy: -10.815
tors. eta vs tors. theta energy: -8.317
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 87
Temperature: 1.285714
Total energy: -175.687832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.687832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.430014 (E_RNA)
where:
Base-Base interactions energy: -115.261
where: short stacking energy: -46.053
Base-Backbone interact. energy: -0.169
local terms energy: -69.000655
where:
bonds (distance) C4'-P energy: -16.437
bonds (distance) P-C4' energy: -18.812
flat angles C4'-P-C4' energy: -14.465
flat angles P-C4'-P energy: -11.252
tors. eta vs tors. theta energy: -8.035
Dist. restrs. and SS energy: 8.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -206.315174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.315174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.522675 (E_RNA)
where:
Base-Base interactions energy: -134.381
where: short stacking energy: -53.286
Base-Backbone interact. energy: -0.341
local terms energy: -77.800541
where:
bonds (distance) C4'-P energy: -17.090
bonds (distance) P-C4' energy: -21.314
flat angles C4'-P-C4' energy: -11.724
flat angles P-C4'-P energy: -11.518
tors. eta vs tors. theta energy: -16.154
Dist. restrs. and SS energy: 6.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -322.984887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.984887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.471952 (E_RNA)
where:
Base-Base interactions energy: -229.906
where: short stacking energy: -86.044
Base-Backbone interact. energy: -1.744
local terms energy: -91.821131
where:
bonds (distance) C4'-P energy: -20.851
bonds (distance) P-C4' energy: -22.740
flat angles C4'-P-C4' energy: -20.429
flat angles P-C4'-P energy: -7.091
tors. eta vs tors. theta energy: -20.710
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 88
Temperature: 0.964286
Total energy: -334.535868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.535868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.771346 (E_RNA)
where:
Base-Base interactions energy: -242.777
where: short stacking energy: -91.238
Base-Backbone interact. energy: 0.497
local terms energy: -92.491651
where:
bonds (distance) C4'-P energy: -18.510
bonds (distance) P-C4' energy: -17.655
flat angles C4'-P-C4' energy: -16.405
flat angles P-C4'-P energy: -14.210
tors. eta vs tors. theta energy: -25.711
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 88
Temperature: 1.028571
Total energy: -308.841190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.841190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.930186 (E_RNA)
where:
Base-Base interactions energy: -231.045
where: short stacking energy: -80.660
Base-Backbone interact. energy: -0.435
local terms energy: -77.449907
where:
bonds (distance) C4'-P energy: -18.304
bonds (distance) P-C4' energy: -13.605
flat angles C4'-P-C4' energy: -20.295
flat angles P-C4'-P energy: -9.663
tors. eta vs tors. theta energy: -15.582
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 88
Temperature: 1.092857
Total energy: -281.949908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.949908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.046209 (E_RNA)
where:
Base-Base interactions energy: -207.809
where: short stacking energy: -78.737
Base-Backbone interact. energy: 1.084
local terms energy: -75.321504
where:
bonds (distance) C4'-P energy: -16.544
bonds (distance) P-C4' energy: -12.979
flat angles C4'-P-C4' energy: -17.136
flat angles P-C4'-P energy: -13.565
tors. eta vs tors. theta energy: -15.097
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 88
Temperature: 1.157143
Total energy: -273.568618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.568618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.621760 (E_RNA)
where:
Base-Base interactions energy: -197.281
where: short stacking energy: -70.182
Base-Backbone interact. energy: -1.135
local terms energy: -75.205082
where:
bonds (distance) C4'-P energy: -15.567
bonds (distance) P-C4' energy: -15.397
flat angles C4'-P-C4' energy: -22.218
flat angles P-C4'-P energy: -14.190
tors. eta vs tors. theta energy: -7.833
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 88
Temperature: 1.221429
Total energy: -225.513362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.513362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.525483 (E_RNA)
where:
Base-Base interactions energy: -164.822
where: short stacking energy: -61.483
Base-Backbone interact. energy: -0.351
local terms energy: -66.352592
where:
bonds (distance) C4'-P energy: -15.215
bonds (distance) P-C4' energy: -16.411
flat angles C4'-P-C4' energy: -17.549
flat angles P-C4'-P energy: -6.504
tors. eta vs tors. theta energy: -10.673
Dist. restrs. and SS energy: 6.012 (S_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: 88
Temperature: 1.285714
Total energy: -217.345384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.345384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.914288 (E_RNA)
where:
Base-Base interactions energy: -153.175
where: short stacking energy: -54.982
Base-Backbone interact. energy: 0.668
local terms energy: -74.406944
where:
bonds (distance) C4'-P energy: -19.058
bonds (distance) P-C4' energy: -15.110
flat angles C4'-P-C4' energy: -15.071
flat angles P-C4'-P energy: -9.581
tors. eta vs tors. theta energy: -15.587
Dist. restrs. and SS energy: 9.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -160.745306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.745306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.036023 (E_RNA)
where:
Base-Base interactions energy: -113.347
where: short stacking energy: -44.882
Base-Backbone interact. energy: -0.683
local terms energy: -57.005635
where:
bonds (distance) C4'-P energy: -14.470
bonds (distance) P-C4' energy: -12.255
flat angles C4'-P-C4' energy: -15.700
flat angles P-C4'-P energy: -9.454
tors. eta vs tors. theta energy: -5.127
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: 1, replica: 2
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -326.649568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.649568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.768207 (E_RNA)
where:
Base-Base interactions energy: -231.944
where: short stacking energy: -92.580
Base-Backbone interact. energy: -2.156
local terms energy: -92.668711
where:
bonds (distance) C4'-P energy: -20.494
bonds (distance) P-C4' energy: -21.379
flat angles C4'-P-C4' energy: -19.286
flat angles P-C4'-P energy: -12.198
tors. eta vs tors. theta energy: -19.311
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 89
Temperature: 0.964286
Total energy: -333.734752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.734752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.882068 (E_RNA)
where:
Base-Base interactions energy: -238.681
where: short stacking energy: -92.495
Base-Backbone interact. energy: 0.403
local terms energy: -95.603969
where:
bonds (distance) C4'-P energy: -20.228
bonds (distance) P-C4' energy: -20.231
flat angles C4'-P-C4' energy: -18.057
flat angles P-C4'-P energy: -10.789
tors. eta vs tors. theta energy: -26.299
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 89
Temperature: 1.028571
Total energy: -319.870102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.870102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.098454 (E_RNA)
where:
Base-Base interactions energy: -232.964
where: short stacking energy: -84.996
Base-Backbone interact. energy: -0.463
local terms energy: -86.671179
where:
bonds (distance) C4'-P energy: -15.933
bonds (distance) P-C4' energy: -20.213
flat angles C4'-P-C4' energy: -17.585
flat angles P-C4'-P energy: -11.254
tors. eta vs tors. theta energy: -21.686
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 89
Temperature: 1.092857
Total energy: -286.307927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.307927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.382321 (E_RNA)
where:
Base-Base interactions energy: -211.616
where: short stacking energy: -84.171
Base-Backbone interact. energy: -0.879
local terms energy: -73.887657
where:
bonds (distance) C4'-P energy: -17.644
bonds (distance) P-C4' energy: -13.202
flat angles C4'-P-C4' energy: -20.098
flat angles P-C4'-P energy: -9.596
tors. eta vs tors. theta energy: -13.347
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 89
Temperature: 1.157143
Total energy: -256.438989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.438989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.742546 (E_RNA)
where:
Base-Base interactions energy: -188.096
where: short stacking energy: -69.994
Base-Backbone interact. energy: -0.486
local terms energy: -68.160224
where:
bonds (distance) C4'-P energy: -13.079
bonds (distance) P-C4' energy: -20.607
flat angles C4'-P-C4' energy: -18.814
flat angles P-C4'-P energy: -5.076
tors. eta vs tors. theta energy: -10.584
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 89
Temperature: 1.221429
Total energy: -249.396565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.396565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.977841 (E_RNA)
where:
Base-Base interactions energy: -181.275
where: short stacking energy: -66.462
Base-Backbone interact. energy: 2.611
local terms energy: -74.314171
where:
bonds (distance) C4'-P energy: -15.136
bonds (distance) P-C4' energy: -18.604
flat angles C4'-P-C4' energy: -18.130
flat angles P-C4'-P energy: -12.111
tors. eta vs tors. theta energy: -10.334
Dist. restrs. and SS energy: 3.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 89
Temperature: 1.285714
Total energy: -169.126436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.126436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.578183 (E_RNA)
where:
Base-Base interactions energy: -125.883
where: short stacking energy: -48.295
Base-Backbone interact. energy: 0.574
local terms energy: -52.269984
where:
bonds (distance) C4'-P energy: -12.966
bonds (distance) P-C4' energy: -11.722
flat angles C4'-P-C4' energy: -15.032
flat angles P-C4'-P energy: -4.764
tors. eta vs tors. theta energy: -7.785
Dist. restrs. and SS energy: 8.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -146.283513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.283513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.674834 (E_RNA)
where:
Base-Base interactions energy: -91.195
where: short stacking energy: -39.798
Base-Backbone interact. energy: 1.410
local terms energy: -61.890483
where:
bonds (distance) C4'-P energy: -10.707
bonds (distance) P-C4' energy: -21.578
flat angles C4'-P-C4' energy: -17.955
flat angles P-C4'-P energy: -11.229
tors. eta vs tors. theta energy: -0.421
Dist. restrs. and SS energy: 5.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -343.860709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.860709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.875147 (E_RNA)
where:
Base-Base interactions energy: -251.099
where: short stacking energy: -98.562
Base-Backbone interact. energy: 0.430
local terms energy: -93.206286
where:
bonds (distance) C4'-P energy: -21.220
bonds (distance) P-C4' energy: -12.773
flat angles C4'-P-C4' energy: -18.812
flat angles P-C4'-P energy: -14.583
tors. eta vs tors. theta energy: -25.819
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 90
Temperature: 0.964286
Total energy: -317.568678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.568678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.584354 (E_RNA)
where:
Base-Base interactions energy: -229.219
where: short stacking energy: -80.119
Base-Backbone interact. energy: -1.549
local terms energy: -86.815758
where:
bonds (distance) C4'-P energy: -15.628
bonds (distance) P-C4' energy: -18.513
flat angles C4'-P-C4' energy: -19.408
flat angles P-C4'-P energy: -13.213
tors. eta vs tors. theta energy: -20.054
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 90
Temperature: 1.028571
Total energy: -322.242642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.242642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.291219 (E_RNA)
where:
Base-Base interactions energy: -229.251
where: short stacking energy: -85.600
Base-Backbone interact. energy: -0.223
local terms energy: -92.817265
where:
bonds (distance) C4'-P energy: -18.946
bonds (distance) P-C4' energy: -20.336
flat angles C4'-P-C4' energy: -20.635
flat angles P-C4'-P energy: -11.927
tors. eta vs tors. theta energy: -20.973
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 90
Temperature: 1.092857
Total energy: -284.839192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.839192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.228606 (E_RNA)
where:
Base-Base interactions energy: -209.036
where: short stacking energy: -79.001
Base-Backbone interact. energy: -0.139
local terms energy: -76.053037
where:
bonds (distance) C4'-P energy: -15.397
bonds (distance) P-C4' energy: -15.032
flat angles C4'-P-C4' energy: -21.067
flat angles P-C4'-P energy: -11.472
tors. eta vs tors. theta energy: -13.084
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 90
Temperature: 1.157143
Total energy: -240.099667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.099667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.393793 (E_RNA)
where:
Base-Base interactions energy: -171.006
where: short stacking energy: -63.778
Base-Backbone interact. energy: -0.199
local terms energy: -73.188814
where:
bonds (distance) C4'-P energy: -21.645
bonds (distance) P-C4' energy: -16.881
flat angles C4'-P-C4' energy: -17.167
flat angles P-C4'-P energy: -10.007
tors. eta vs tors. theta energy: -7.488
Dist. restrs. and SS energy: 4.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 90
Temperature: 1.221429
Total energy: -252.697700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.697700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.934449 (E_RNA)
where:
Base-Base interactions energy: -185.063
where: short stacking energy: -67.272
Base-Backbone interact. energy: -0.861
local terms energy: -67.010389
where:
bonds (distance) C4'-P energy: -13.655
bonds (distance) P-C4' energy: -17.961
flat angles C4'-P-C4' energy: -14.951
flat angles P-C4'-P energy: -8.571
tors. eta vs tors. theta energy: -11.872
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 90
Temperature: 1.285714
Total energy: -174.584405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.584405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.884404 (E_RNA)
where:
Base-Base interactions energy: -114.343
where: short stacking energy: -54.431
Base-Backbone interact. energy: -0.342
local terms energy: -66.199348
where:
bonds (distance) C4'-P energy: -16.210
bonds (distance) P-C4' energy: -16.555
flat angles C4'-P-C4' energy: -14.075
flat angles P-C4'-P energy: -9.356
tors. eta vs tors. theta energy: -10.003
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: 8, replica: 6
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -128.890439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.890439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.332979 (E_RNA)
where:
Base-Base interactions energy: -83.109
where: short stacking energy: -26.768
Base-Backbone interact. energy: -0.317
local terms energy: -47.907327
where:
bonds (distance) C4'-P energy: -14.455
bonds (distance) P-C4' energy: -13.307
flat angles C4'-P-C4' energy: -8.714
flat angles P-C4'-P energy: -9.543
tors. eta vs tors. theta energy: -1.888
Dist. restrs. and SS energy: 2.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -349.463655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.463655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.683862 (E_RNA)
where:
Base-Base interactions energy: -256.090
where: short stacking energy: -104.007
Base-Backbone interact. energy: -0.036
local terms energy: -93.557817
where:
bonds (distance) C4'-P energy: -20.982
bonds (distance) P-C4' energy: -12.832
flat angles C4'-P-C4' energy: -16.465
flat angles P-C4'-P energy: -17.724
tors. eta vs tors. theta energy: -25.555
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 91
Temperature: 0.964286
Total energy: -331.188005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.188005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.188005 (E_RNA)
where:
Base-Base interactions energy: -242.239
where: short stacking energy: -89.273
Base-Backbone interact. energy: -1.505
local terms energy: -87.443243
where:
bonds (distance) C4'-P energy: -23.202
bonds (distance) P-C4' energy: -20.809
flat angles C4'-P-C4' energy: -12.880
flat angles P-C4'-P energy: -9.172
tors. eta vs tors. theta energy: -21.380
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 91
Temperature: 1.028571
Total energy: -322.167564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.167564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.439071 (E_RNA)
where:
Base-Base interactions energy: -240.358
where: short stacking energy: -92.900
Base-Backbone interact. energy: -1.328
local terms energy: -80.752255
where:
bonds (distance) C4'-P energy: -15.483
bonds (distance) P-C4' energy: -14.575
flat angles C4'-P-C4' energy: -18.068
flat angles P-C4'-P energy: -15.418
tors. eta vs tors. theta energy: -17.209
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 91
Temperature: 1.092857
Total energy: -293.104376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.104376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.158523 (E_RNA)
where:
Base-Base interactions energy: -212.892
where: short stacking energy: -76.927
Base-Backbone interact. energy: -0.953
local terms energy: -79.313234
where:
bonds (distance) C4'-P energy: -15.322
bonds (distance) P-C4' energy: -18.121
flat angles C4'-P-C4' energy: -14.404
flat angles P-C4'-P energy: -17.929
tors. eta vs tors. theta energy: -13.538
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 91
Temperature: 1.157143
Total energy: -241.114419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.114419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.007233 (E_RNA)
where:
Base-Base interactions energy: -171.294
where: short stacking energy: -66.772
Base-Backbone interact. energy: -0.291
local terms energy: -73.421787
where:
bonds (distance) C4'-P energy: -17.209
bonds (distance) P-C4' energy: -18.208
flat angles C4'-P-C4' energy: -15.455
flat angles P-C4'-P energy: -10.959
tors. eta vs tors. theta energy: -11.590
Dist. restrs. and SS energy: 3.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 91
Temperature: 1.221429
Total energy: -231.270842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.270842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.385596 (E_RNA)
where:
Base-Base interactions energy: -169.442
where: short stacking energy: -68.609
Base-Backbone interact. energy: 4.515
local terms energy: -66.459498
where:
bonds (distance) C4'-P energy: -15.194
bonds (distance) P-C4' energy: -19.623
flat angles C4'-P-C4' energy: -11.749
flat angles P-C4'-P energy: -7.801
tors. eta vs tors. theta energy: -12.092
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 91
Temperature: 1.285714
Total energy: -163.569148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.569148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.425555 (E_RNA)
where:
Base-Base interactions energy: -110.992
where: short stacking energy: -46.905
Base-Backbone interact. energy: -0.295
local terms energy: -66.138162
where:
bonds (distance) C4'-P energy: -14.715
bonds (distance) P-C4' energy: -15.332
flat angles C4'-P-C4' energy: -21.282
flat angles P-C4'-P energy: -8.031
tors. eta vs tors. theta energy: -6.779
Dist. restrs. and SS energy: 13.856 (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: 91
Temperature: 1.350000
Total energy: -146.183321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.183321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.552161 (E_RNA)
where:
Base-Base interactions energy: -93.251
where: short stacking energy: -32.928
Base-Backbone interact. energy: 0.089
local terms energy: -62.390526
where:
bonds (distance) C4'-P energy: -15.077
bonds (distance) P-C4' energy: -21.439
flat angles C4'-P-C4' energy: -14.481
flat angles P-C4'-P energy: -6.543
tors. eta vs tors. theta energy: -4.850
Dist. restrs. and SS energy: 9.369 (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: 5
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -344.462050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.462050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.508158 (E_RNA)
where:
Base-Base interactions energy: -243.932
where: short stacking energy: -95.702
Base-Backbone interact. energy: 1.448
local terms energy: -102.024820
where:
bonds (distance) C4'-P energy: -17.191
bonds (distance) P-C4' energy: -20.974
flat angles C4'-P-C4' energy: -21.343
flat angles P-C4'-P energy: -15.392
tors. eta vs tors. theta energy: -27.125
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 92
Temperature: 0.964286
Total energy: -316.093269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.093269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.190550 (E_RNA)
where:
Base-Base interactions energy: -228.382
where: short stacking energy: -80.282
Base-Backbone interact. energy: -2.126
local terms energy: -85.682902
where:
bonds (distance) C4'-P energy: -17.904
bonds (distance) P-C4' energy: -23.057
flat angles C4'-P-C4' energy: -12.963
flat angles P-C4'-P energy: -11.908
tors. eta vs tors. theta energy: -19.851
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 92
Temperature: 1.028571
Total energy: -321.236538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.236538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.361652 (E_RNA)
where:
Base-Base interactions energy: -229.779
where: short stacking energy: -92.774
Base-Backbone interact. energy: -0.795
local terms energy: -90.787562
where:
bonds (distance) C4'-P energy: -19.293
bonds (distance) P-C4' energy: -16.430
flat angles C4'-P-C4' energy: -19.328
flat angles P-C4'-P energy: -14.502
tors. eta vs tors. theta energy: -21.234
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 92
Temperature: 1.092857
Total energy: -301.701409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.701409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.793266 (E_RNA)
where:
Base-Base interactions energy: -219.494
where: short stacking energy: -86.952
Base-Backbone interact. energy: -1.582
local terms energy: -80.717112
where:
bonds (distance) C4'-P energy: -21.062
bonds (distance) P-C4' energy: -18.070
flat angles C4'-P-C4' energy: -7.895
flat angles P-C4'-P energy: -15.696
tors. eta vs tors. theta energy: -17.995
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 92
Temperature: 1.157143
Total energy: -236.298095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.298095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.667610 (E_RNA)
where:
Base-Base interactions energy: -165.069
where: short stacking energy: -61.244
Base-Backbone interact. energy: -0.843
local terms energy: -70.755744
where:
bonds (distance) C4'-P energy: -16.920
bonds (distance) P-C4' energy: -19.793
flat angles C4'-P-C4' energy: -12.902
flat angles P-C4'-P energy: -16.316
tors. eta vs tors. theta energy: -4.826
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 92
Temperature: 1.221429
Total energy: -232.361812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.361812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.149032 (E_RNA)
where:
Base-Base interactions energy: -167.811
where: short stacking energy: -71.533
Base-Backbone interact. energy: -0.126
local terms energy: -70.211614
where:
bonds (distance) C4'-P energy: -11.592
bonds (distance) P-C4' energy: -19.796
flat angles C4'-P-C4' energy: -19.331
flat angles P-C4'-P energy: -9.058
tors. eta vs tors. theta energy: -10.435
Dist. restrs. and SS energy: 5.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 92
Temperature: 1.285714
Total energy: -204.491808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.491808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.064272 (E_RNA)
where:
Base-Base interactions energy: -142.021
where: short stacking energy: -57.041
Base-Backbone interact. energy: -0.385
local terms energy: -64.658596
where:
bonds (distance) C4'-P energy: -13.890
bonds (distance) P-C4' energy: -15.254
flat angles C4'-P-C4' energy: -12.110
flat angles P-C4'-P energy: -12.699
tors. eta vs tors. theta energy: -10.706
Dist. restrs. and SS energy: 2.572 (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: 92
Temperature: 1.350000
Total energy: -147.684563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.684563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.309146 (E_RNA)
where:
Base-Base interactions energy: -102.075
where: short stacking energy: -43.065
Base-Backbone interact. energy: 1.671
local terms energy: -58.904325
where:
bonds (distance) C4'-P energy: -19.505
bonds (distance) P-C4' energy: -9.207
flat angles C4'-P-C4' energy: -12.657
flat angles P-C4'-P energy: -9.094
tors. eta vs tors. theta energy: -8.442
Dist. restrs. and SS energy: 11.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -337.038661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.038661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.285825 (E_RNA)
where:
Base-Base interactions energy: -238.409
where: short stacking energy: -96.319
Base-Backbone interact. energy: 1.517
local terms energy: -100.394310
where:
bonds (distance) C4'-P energy: -20.052
bonds (distance) P-C4' energy: -20.273
flat angles C4'-P-C4' energy: -21.979
flat angles P-C4'-P energy: -14.785
tors. eta vs tors. theta energy: -23.305
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 93
Temperature: 0.964286
Total energy: -313.931988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.931988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.970048 (E_RNA)
where:
Base-Base interactions energy: -240.196
where: short stacking energy: -89.140
Base-Backbone interact. energy: -0.802
local terms energy: -72.971831
where:
bonds (distance) C4'-P energy: -16.035
bonds (distance) P-C4' energy: -20.744
flat angles C4'-P-C4' energy: -16.236
flat angles P-C4'-P energy: -3.437
tors. eta vs tors. theta energy: -16.520
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 93
Temperature: 1.028571
Total energy: -314.742381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.742381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.896037 (E_RNA)
where:
Base-Base interactions energy: -226.475
where: short stacking energy: -87.646
Base-Backbone interact. energy: -0.578
local terms energy: -87.842926
where:
bonds (distance) C4'-P energy: -19.087
bonds (distance) P-C4' energy: -14.607
flat angles C4'-P-C4' energy: -18.607
flat angles P-C4'-P energy: -16.350
tors. eta vs tors. theta energy: -19.192
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 93
Temperature: 1.092857
Total energy: -285.320515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.320515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.428911 (E_RNA)
where:
Base-Base interactions energy: -206.059
where: short stacking energy: -73.719
Base-Backbone interact. energy: -0.452
local terms energy: -78.918114
where:
bonds (distance) C4'-P energy: -16.019
bonds (distance) P-C4' energy: -18.904
flat angles C4'-P-C4' energy: -15.755
flat angles P-C4'-P energy: -12.565
tors. eta vs tors. theta energy: -15.675
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 93
Temperature: 1.157143
Total energy: -239.939615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.939615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.153812 (E_RNA)
where:
Base-Base interactions energy: -173.375
where: short stacking energy: -62.900
Base-Backbone interact. energy: 0.421
local terms energy: -67.199531
where:
bonds (distance) C4'-P energy: -19.727
bonds (distance) P-C4' energy: -16.071
flat angles C4'-P-C4' energy: -16.858
flat angles P-C4'-P energy: -11.337
tors. eta vs tors. theta energy: -3.206
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 93
Temperature: 1.221429
Total energy: -195.045842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.045842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.218154 (E_RNA)
where:
Base-Base interactions energy: -136.396
where: short stacking energy: -50.977
Base-Backbone interact. energy: -0.561
local terms energy: -61.260566
where:
bonds (distance) C4'-P energy: -13.941
bonds (distance) P-C4' energy: -20.837
flat angles C4'-P-C4' energy: -10.435
flat angles P-C4'-P energy: -12.567
tors. eta vs tors. theta energy: -3.481
Dist. restrs. and SS energy: 3.172 (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: 1
=====================================
Write number: 93
Temperature: 1.285714
Total energy: -222.810272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.810272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.259831 (E_RNA)
where:
Base-Base interactions energy: -161.111
where: short stacking energy: -58.844
Base-Backbone interact. energy: -0.443
local terms energy: -68.705729
where:
bonds (distance) C4'-P energy: -17.775
bonds (distance) P-C4' energy: -12.267
flat angles C4'-P-C4' energy: -17.081
flat angles P-C4'-P energy: -11.604
tors. eta vs tors. theta energy: -9.978
Dist. restrs. and SS energy: 7.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -166.654346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.654346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.927417 (E_RNA)
where:
Base-Base interactions energy: -120.082
where: short stacking energy: -53.166
Base-Backbone interact. energy: 1.697
local terms energy: -57.542980
where:
bonds (distance) C4'-P energy: -13.518
bonds (distance) P-C4' energy: -14.332
flat angles C4'-P-C4' energy: -14.445
flat angles P-C4'-P energy: -8.098
tors. eta vs tors. theta energy: -7.150
Dist. restrs. and SS energy: 9.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -339.281543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.281543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.306822 (E_RNA)
where:
Base-Base interactions energy: -249.642
where: short stacking energy: -88.339
Base-Backbone interact. energy: 2.545
local terms energy: -92.210488
where:
bonds (distance) C4'-P energy: -19.020
bonds (distance) P-C4' energy: -16.440
flat angles C4'-P-C4' energy: -22.382
flat angles P-C4'-P energy: -14.335
tors. eta vs tors. theta energy: -20.034
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 94
Temperature: 0.964286
Total energy: -324.789335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.789335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.812160 (E_RNA)
where:
Base-Base interactions energy: -244.495
where: short stacking energy: -85.440
Base-Backbone interact. energy: -0.966
local terms energy: -79.351228
where:
bonds (distance) C4'-P energy: -17.547
bonds (distance) P-C4' energy: -11.869
flat angles C4'-P-C4' energy: -21.642
flat angles P-C4'-P energy: -11.606
tors. eta vs tors. theta energy: -16.688
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 94
Temperature: 1.028571
Total energy: -300.134364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.134364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.223617 (E_RNA)
where:
Base-Base interactions energy: -217.547
where: short stacking energy: -79.272
Base-Backbone interact. energy: -1.160
local terms energy: -81.516139
where:
bonds (distance) C4'-P energy: -17.083
bonds (distance) P-C4' energy: -18.465
flat angles C4'-P-C4' energy: -15.417
flat angles P-C4'-P energy: -14.155
tors. eta vs tors. theta energy: -16.396
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 94
Temperature: 1.092857
Total energy: -297.036696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.036696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.225846 (E_RNA)
where:
Base-Base interactions energy: -209.644
where: short stacking energy: -79.690
Base-Backbone interact. energy: -0.105
local terms energy: -87.477644
where:
bonds (distance) C4'-P energy: -14.056
bonds (distance) P-C4' energy: -22.746
flat angles C4'-P-C4' energy: -18.375
flat angles P-C4'-P energy: -16.548
tors. eta vs tors. theta energy: -15.753
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 94
Temperature: 1.157143
Total energy: -248.639261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.639261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.698242 (E_RNA)
where:
Base-Base interactions energy: -187.679
where: short stacking energy: -72.107
Base-Backbone interact. energy: -0.548
local terms energy: -60.471371
where:
bonds (distance) C4'-P energy: -11.558
bonds (distance) P-C4' energy: -16.863
flat angles C4'-P-C4' energy: -14.109
flat angles P-C4'-P energy: -9.933
tors. eta vs tors. theta energy: -8.009
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 94
Temperature: 1.221429
Total energy: -196.806609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.806609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.462278 (E_RNA)
where:
Base-Base interactions energy: -139.800
where: short stacking energy: -62.051
Base-Backbone interact. energy: 0.407
local terms energy: -58.069660
where:
bonds (distance) C4'-P energy: -8.459
bonds (distance) P-C4' energy: -15.623
flat angles C4'-P-C4' energy: -16.553
flat angles P-C4'-P energy: -9.129
tors. eta vs tors. theta energy: -8.305
Dist. restrs. and SS energy: 0.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 94
Temperature: 1.285714
Total energy: -199.936334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.936334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.246839 (E_RNA)
where:
Base-Base interactions energy: -157.860
where: short stacking energy: -50.623
Base-Backbone interact. energy: -0.542
local terms energy: -51.844595
where:
bonds (distance) C4'-P energy: -10.351
bonds (distance) P-C4' energy: -18.126
flat angles C4'-P-C4' energy: -9.577
flat angles P-C4'-P energy: -8.573
tors. eta vs tors. theta energy: -5.218
Dist. restrs. and SS energy: 10.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -149.844181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.844181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.723207 (E_RNA)
where:
Base-Base interactions energy: -106.614
where: short stacking energy: -39.475
Base-Backbone interact. energy: 0.493
local terms energy: -55.602197
where:
bonds (distance) C4'-P energy: -12.720
bonds (distance) P-C4' energy: -13.709
flat angles C4'-P-C4' energy: -17.448
flat angles P-C4'-P energy: -8.209
tors. eta vs tors. theta energy: -3.515
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: 1, replica: 5
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -339.438865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.438865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.575348 (E_RNA)
where:
Base-Base interactions energy: -239.422
where: short stacking energy: -100.388
Base-Backbone interact. energy: 3.743
local terms energy: -103.895756
where:
bonds (distance) C4'-P energy: -22.378
bonds (distance) P-C4' energy: -20.191
flat angles C4'-P-C4' energy: -19.687
flat angles P-C4'-P energy: -15.207
tors. eta vs tors. theta energy: -26.431
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 95
Temperature: 0.964286
Total energy: -323.317412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.317412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.355176 (E_RNA)
where:
Base-Base interactions energy: -238.862
where: short stacking energy: -88.127
Base-Backbone interact. energy: -0.674
local terms energy: -83.819706
where:
bonds (distance) C4'-P energy: -16.681
bonds (distance) P-C4' energy: -22.990
flat angles C4'-P-C4' energy: -17.347
flat angles P-C4'-P energy: -9.549
tors. eta vs tors. theta energy: -17.253
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 95
Temperature: 1.028571
Total energy: -313.734887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.734887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.848449 (E_RNA)
where:
Base-Base interactions energy: -231.987
where: short stacking energy: -88.198
Base-Backbone interact. energy: -1.447
local terms energy: -80.413838
where:
bonds (distance) C4'-P energy: -19.765
bonds (distance) P-C4' energy: -17.269
flat angles C4'-P-C4' energy: -14.448
flat angles P-C4'-P energy: -11.588
tors. eta vs tors. theta energy: -17.343
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 95
Temperature: 1.092857
Total energy: -298.016646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.016646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.048471 (E_RNA)
where:
Base-Base interactions energy: -214.134
where: short stacking energy: -77.004
Base-Backbone interact. energy: 0.193
local terms energy: -84.108461
where:
bonds (distance) C4'-P energy: -18.779
bonds (distance) P-C4' energy: -20.771
flat angles C4'-P-C4' energy: -12.189
flat angles P-C4'-P energy: -13.659
tors. eta vs tors. theta energy: -18.710
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 95
Temperature: 1.157143
Total energy: -239.047914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.047914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.523307 (E_RNA)
where:
Base-Base interactions energy: -174.948
where: short stacking energy: -62.314
Base-Backbone interact. energy: -0.457
local terms energy: -64.118105
where:
bonds (distance) C4'-P energy: -15.191
bonds (distance) P-C4' energy: -19.545
flat angles C4'-P-C4' energy: -15.682
flat angles P-C4'-P energy: -10.542
tors. eta vs tors. theta energy: -3.158
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 95
Temperature: 1.221429
Total energy: -226.057530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.057530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.651731 (E_RNA)
where:
Base-Base interactions energy: -157.176
where: short stacking energy: -56.464
Base-Backbone interact. energy: -0.231
local terms energy: -78.244172
where:
bonds (distance) C4'-P energy: -16.777
bonds (distance) P-C4' energy: -21.198
flat angles C4'-P-C4' energy: -18.096
flat angles P-C4'-P energy: -12.584
tors. eta vs tors. theta energy: -9.589
Dist. restrs. and SS energy: 9.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 95
Temperature: 1.285714
Total energy: -196.027696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.027696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.397006 (E_RNA)
where:
Base-Base interactions energy: -134.564
where: short stacking energy: -49.836
Base-Backbone interact. energy: -0.546
local terms energy: -63.287155
where:
bonds (distance) C4'-P energy: -14.076
bonds (distance) P-C4' energy: -16.663
flat angles C4'-P-C4' energy: -14.586
flat angles P-C4'-P energy: -8.858
tors. eta vs tors. theta energy: -9.104
Dist. restrs. and SS energy: 2.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -179.471723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.471723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.059481 (E_RNA)
where:
Base-Base interactions energy: -137.325
where: short stacking energy: -52.134
Base-Backbone interact. energy: 1.255
local terms energy: -48.989438
where:
bonds (distance) C4'-P energy: -13.050
bonds (distance) P-C4' energy: -19.413
flat angles C4'-P-C4' energy: -6.689
flat angles P-C4'-P energy: -0.875
tors. eta vs tors. theta energy: -8.963
Dist. restrs. and SS energy: 5.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -321.664612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.664612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.043147 (E_RNA)
where:
Base-Base interactions energy: -234.389
where: short stacking energy: -87.675
Base-Backbone interact. energy: -1.855
local terms energy: -85.798594
where:
bonds (distance) C4'-P energy: -21.992
bonds (distance) P-C4' energy: -20.441
flat angles C4'-P-C4' energy: -14.811
flat angles P-C4'-P energy: -12.487
tors. eta vs tors. theta energy: -16.067
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 96
Temperature: 0.964286
Total energy: -326.267202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.267202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.653309 (E_RNA)
where:
Base-Base interactions energy: -232.218
where: short stacking energy: -87.933
Base-Backbone interact. energy: 0.192
local terms energy: -94.627170
where:
bonds (distance) C4'-P energy: -22.920
bonds (distance) P-C4' energy: -16.587
flat angles C4'-P-C4' energy: -21.913
flat angles P-C4'-P energy: -8.005
tors. eta vs tors. theta energy: -25.203
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 96
Temperature: 1.028571
Total energy: -308.468959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.468959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.586675 (E_RNA)
where:
Base-Base interactions energy: -219.947
where: short stacking energy: -85.440
Base-Backbone interact. energy: 0.474
local terms energy: -89.114643
where:
bonds (distance) C4'-P energy: -21.964
bonds (distance) P-C4' energy: -21.454
flat angles C4'-P-C4' energy: -16.113
flat angles P-C4'-P energy: -9.902
tors. eta vs tors. theta energy: -19.682
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 96
Temperature: 1.092857
Total energy: -293.117324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.117324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.475962 (E_RNA)
where:
Base-Base interactions energy: -213.541
where: short stacking energy: -79.883
Base-Backbone interact. energy: -2.055
local terms energy: -77.880573
where:
bonds (distance) C4'-P energy: -14.561
bonds (distance) P-C4' energy: -16.084
flat angles C4'-P-C4' energy: -19.430
flat angles P-C4'-P energy: -9.968
tors. eta vs tors. theta energy: -17.837
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 96
Temperature: 1.157143
Total energy: -258.299639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.299639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.330376 (E_RNA)
where:
Base-Base interactions energy: -181.325
where: short stacking energy: -64.849
Base-Backbone interact. energy: -0.979
local terms energy: -76.026211
where:
bonds (distance) C4'-P energy: -17.278
bonds (distance) P-C4' energy: -24.194
flat angles C4'-P-C4' energy: -11.477
flat angles P-C4'-P energy: -15.506
tors. eta vs tors. theta energy: -7.571
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 96
Temperature: 1.221429
Total energy: -221.979326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.979326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.167699 (E_RNA)
where:
Base-Base interactions energy: -159.934
where: short stacking energy: -53.703
Base-Backbone interact. energy: 2.561
local terms energy: -68.794598
where:
bonds (distance) C4'-P energy: -13.236
bonds (distance) P-C4' energy: -19.122
flat angles C4'-P-C4' energy: -16.203
flat angles P-C4'-P energy: -9.261
tors. eta vs tors. theta energy: -10.972
Dist. restrs. and SS energy: 4.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 96
Temperature: 1.285714
Total energy: -215.932284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.932284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.707796 (E_RNA)
where:
Base-Base interactions energy: -160.777
where: short stacking energy: -55.117
Base-Backbone interact. energy: -1.919
local terms energy: -56.011758
where:
bonds (distance) C4'-P energy: -13.232
bonds (distance) P-C4' energy: -10.947
flat angles C4'-P-C4' energy: -12.531
flat angles P-C4'-P energy: -14.501
tors. eta vs tors. theta energy: -4.801
Dist. restrs. and SS energy: 2.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -243.633634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.633634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.199098 (E_RNA)
where:
Base-Base interactions energy: -176.207
where: short stacking energy: -68.294
Base-Backbone interact. energy: -0.288
local terms energy: -71.704379
where:
bonds (distance) C4'-P energy: -10.910
bonds (distance) P-C4' energy: -19.982
flat angles C4'-P-C4' energy: -17.730
flat angles P-C4'-P energy: -10.703
tors. eta vs tors. theta energy: -12.378
Dist. restrs. and SS energy: 4.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -322.714899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.714899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.717175 (E_RNA)
where:
Base-Base interactions energy: -228.898
where: short stacking energy: -80.767
Base-Backbone interact. energy: -1.000
local terms energy: -92.819375
where:
bonds (distance) C4'-P energy: -21.542
bonds (distance) P-C4' energy: -23.187
flat angles C4'-P-C4' energy: -14.601
flat angles P-C4'-P energy: -17.412
tors. eta vs tors. theta energy: -16.079
Dist. restrs. and SS energy: 0.002 (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: 2
=====================================
Write number: 97
Temperature: 0.964286
Total energy: -318.405162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.405162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.551386 (E_RNA)
where:
Base-Base interactions energy: -233.210
where: short stacking energy: -89.555
Base-Backbone interact. energy: 0.734
local terms energy: -86.075099
where:
bonds (distance) C4'-P energy: -18.094
bonds (distance) P-C4' energy: -20.090
flat angles C4'-P-C4' energy: -16.809
flat angles P-C4'-P energy: -13.150
tors. eta vs tors. theta energy: -17.933
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 97
Temperature: 1.028571
Total energy: -326.663914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.663914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.199749 (E_RNA)
where:
Base-Base interactions energy: -232.929
where: short stacking energy: -87.378
Base-Backbone interact. energy: -0.037
local terms energy: -94.234034
where:
bonds (distance) C4'-P energy: -14.297
bonds (distance) P-C4' energy: -20.069
flat angles C4'-P-C4' energy: -20.820
flat angles P-C4'-P energy: -14.258
tors. eta vs tors. theta energy: -24.789
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 97
Temperature: 1.092857
Total energy: -288.606546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.606546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.820696 (E_RNA)
where:
Base-Base interactions energy: -209.352
where: short stacking energy: -76.349
Base-Backbone interact. energy: 0.476
local terms energy: -79.944937
where:
bonds (distance) C4'-P energy: -21.426
bonds (distance) P-C4' energy: -12.081
flat angles C4'-P-C4' energy: -13.108
flat angles P-C4'-P energy: -14.921
tors. eta vs tors. theta energy: -18.409
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 97
Temperature: 1.157143
Total energy: -241.621050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.621050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.054471 (E_RNA)
where:
Base-Base interactions energy: -172.278
where: short stacking energy: -64.002
Base-Backbone interact. energy: -0.509
local terms energy: -69.267022
where:
bonds (distance) C4'-P energy: -18.255
bonds (distance) P-C4' energy: -18.068
flat angles C4'-P-C4' energy: -10.973
flat angles P-C4'-P energy: -13.419
tors. eta vs tors. theta energy: -8.552
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 97
Temperature: 1.221429
Total energy: -233.480957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.480957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.339808 (E_RNA)
where:
Base-Base interactions energy: -157.470
where: short stacking energy: -54.461
Base-Backbone interact. energy: -0.453
local terms energy: -77.416709
where:
bonds (distance) C4'-P energy: -19.861
bonds (distance) P-C4' energy: -18.632
flat angles C4'-P-C4' energy: -18.016
flat angles P-C4'-P energy: -9.899
tors. eta vs tors. theta energy: -11.009
Dist. restrs. and SS energy: 1.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 97
Temperature: 1.285714
Total energy: -223.709289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.709289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.576810 (E_RNA)
where:
Base-Base interactions energy: -163.708
where: short stacking energy: -53.691
Base-Backbone interact. energy: -0.758
local terms energy: -65.111321
where:
bonds (distance) C4'-P energy: -12.926
bonds (distance) P-C4' energy: -17.917
flat angles C4'-P-C4' energy: -14.681
flat angles P-C4'-P energy: -13.729
tors. eta vs tors. theta energy: -5.858
Dist. restrs. and SS energy: 5.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -239.298609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.298609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.806189 (E_RNA)
where:
Base-Base interactions energy: -174.677
where: short stacking energy: -68.575
Base-Backbone interact. energy: 0.244
local terms energy: -69.373744
where:
bonds (distance) C4'-P energy: -14.289
bonds (distance) P-C4' energy: -15.004
flat angles C4'-P-C4' energy: -15.402
flat angles P-C4'-P energy: -10.442
tors. eta vs tors. theta energy: -14.237
Dist. restrs. and SS energy: 4.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -320.052070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.052070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.148855 (E_RNA)
where:
Base-Base interactions energy: -230.129
where: short stacking energy: -85.351
Base-Backbone interact. energy: -1.035
local terms energy: -88.985031
where:
bonds (distance) C4'-P energy: -17.662
bonds (distance) P-C4' energy: -17.571
flat angles C4'-P-C4' energy: -20.236
flat angles P-C4'-P energy: -14.360
tors. eta vs tors. theta energy: -19.156
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 98
Temperature: 0.964286
Total energy: -318.928988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.928988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.038585 (E_RNA)
where:
Base-Base interactions energy: -227.404
where: short stacking energy: -78.049
Base-Backbone interact. energy: -2.426
local terms energy: -89.207976
where:
bonds (distance) C4'-P energy: -20.304
bonds (distance) P-C4' energy: -19.821
flat angles C4'-P-C4' energy: -15.567
flat angles P-C4'-P energy: -17.639
tors. eta vs tors. theta energy: -15.876
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 98
Temperature: 1.028571
Total energy: -340.720942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.720942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.810139 (E_RNA)
where:
Base-Base interactions energy: -240.791
where: short stacking energy: -94.719
Base-Backbone interact. energy: 0.080
local terms energy: -100.098956
where:
bonds (distance) C4'-P energy: -18.973
bonds (distance) P-C4' energy: -19.851
flat angles C4'-P-C4' energy: -18.383
flat angles P-C4'-P energy: -16.815
tors. eta vs tors. theta energy: -26.077
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 98
Temperature: 1.092857
Total energy: -286.752321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.752321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.933696 (E_RNA)
where:
Base-Base interactions energy: -204.495
where: short stacking energy: -75.587
Base-Backbone interact. energy: -0.568
local terms energy: -81.870123
where:
bonds (distance) C4'-P energy: -17.133
bonds (distance) P-C4' energy: -15.955
flat angles C4'-P-C4' energy: -17.836
flat angles P-C4'-P energy: -13.477
tors. eta vs tors. theta energy: -17.469
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 98
Temperature: 1.157143
Total energy: -249.545834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.545834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.735551 (E_RNA)
where:
Base-Base interactions energy: -182.568
where: short stacking energy: -72.925
Base-Backbone interact. energy: -0.229
local terms energy: -66.938474
where:
bonds (distance) C4'-P energy: -14.264
bonds (distance) P-C4' energy: -17.232
flat angles C4'-P-C4' energy: -16.685
flat angles P-C4'-P energy: -9.438
tors. eta vs tors. theta energy: -9.319
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 98
Temperature: 1.221429
Total energy: -219.320846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.320846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.676580 (E_RNA)
where:
Base-Base interactions energy: -150.723
where: short stacking energy: -59.292
Base-Backbone interact. energy: 0.196
local terms energy: -72.149766
where:
bonds (distance) C4'-P energy: -20.937
bonds (distance) P-C4' energy: -18.670
flat angles C4'-P-C4' energy: -20.093
flat angles P-C4'-P energy: -5.795
tors. eta vs tors. theta energy: -6.656
Dist. restrs. and SS energy: 3.356 (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: 7
=====================================
Write number: 98
Temperature: 1.285714
Total energy: -239.370632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.370632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.220837 (E_RNA)
where:
Base-Base interactions energy: -169.242
where: short stacking energy: -62.459
Base-Backbone interact. energy: -0.898
local terms energy: -74.080978
where:
bonds (distance) C4'-P energy: -18.042
bonds (distance) P-C4' energy: -19.330
flat angles C4'-P-C4' energy: -18.336
flat angles P-C4'-P energy: -10.003
tors. eta vs tors. theta energy: -8.370
Dist. restrs. and SS energy: 4.850 (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: 1
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -221.674613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.674613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.845809 (E_RNA)
where:
Base-Base interactions energy: -169.125
where: short stacking energy: -66.229
Base-Backbone interact. energy: -0.669
local terms energy: -58.051488
where:
bonds (distance) C4'-P energy: -11.949
bonds (distance) P-C4' energy: -11.785
flat angles C4'-P-C4' energy: -9.844
flat angles P-C4'-P energy: -13.699
tors. eta vs tors. theta energy: -10.775
Dist. restrs. and SS energy: 6.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -326.621515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.621515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.695739 (E_RNA)
where:
Base-Base interactions energy: -235.017
where: short stacking energy: -92.572
Base-Backbone interact. energy: -1.836
local terms energy: -89.843205
where:
bonds (distance) C4'-P energy: -20.226
bonds (distance) P-C4' energy: -19.649
flat angles C4'-P-C4' energy: -15.809
flat angles P-C4'-P energy: -14.336
tors. eta vs tors. theta energy: -19.824
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 99
Temperature: 0.964286
Total energy: -344.618308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.618308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.671512 (E_RNA)
where:
Base-Base interactions energy: -242.785
where: short stacking energy: -93.030
Base-Backbone interact. energy: 1.640
local terms energy: -103.526655
where:
bonds (distance) C4'-P energy: -18.015
bonds (distance) P-C4' energy: -21.768
flat angles C4'-P-C4' energy: -24.120
flat angles P-C4'-P energy: -14.579
tors. eta vs tors. theta energy: -25.044
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 99
Temperature: 1.028571
Total energy: -315.937450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.937450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.029777 (E_RNA)
where:
Base-Base interactions energy: -235.765
where: short stacking energy: -91.681
Base-Backbone interact. energy: -0.199
local terms energy: -80.065282
where:
bonds (distance) C4'-P energy: -14.761
bonds (distance) P-C4' energy: -13.832
flat angles C4'-P-C4' energy: -19.490
flat angles P-C4'-P energy: -13.356
tors. eta vs tors. theta energy: -18.628
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 99
Temperature: 1.092857
Total energy: -298.772230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.772230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.815501 (E_RNA)
where:
Base-Base interactions energy: -216.054
where: short stacking energy: -80.493
Base-Backbone interact. energy: -0.318
local terms energy: -82.443679
where:
bonds (distance) C4'-P energy: -17.004
bonds (distance) P-C4' energy: -16.584
flat angles C4'-P-C4' energy: -19.375
flat angles P-C4'-P energy: -11.225
tors. eta vs tors. theta energy: -18.255
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 99
Temperature: 1.157143
Total energy: -246.098721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.098721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.371890 (E_RNA)
where:
Base-Base interactions energy: -179.234
where: short stacking energy: -68.712
Base-Backbone interact. energy: -1.408
local terms energy: -65.729398
where:
bonds (distance) C4'-P energy: -9.864
bonds (distance) P-C4' energy: -15.412
flat angles C4'-P-C4' energy: -16.468
flat angles P-C4'-P energy: -14.830
tors. eta vs tors. theta energy: -9.156
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 99
Temperature: 1.221429
Total energy: -214.107069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.107069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.223965 (E_RNA)
where:
Base-Base interactions energy: -157.659
where: short stacking energy: -59.774
Base-Backbone interact. energy: 0.869
local terms energy: -58.434910
where:
bonds (distance) C4'-P energy: -18.198
bonds (distance) P-C4' energy: -9.307
flat angles C4'-P-C4' energy: -9.639
flat angles P-C4'-P energy: -9.207
tors. eta vs tors. theta energy: -12.084
Dist. restrs. and SS energy: 1.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 99
Temperature: 1.285714
Total energy: -243.144319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.144319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.923178 (E_RNA)
where:
Base-Base interactions energy: -175.910
where: short stacking energy: -67.959
Base-Backbone interact. energy: -0.056
local terms energy: -71.956936
where:
bonds (distance) C4'-P energy: -12.070
bonds (distance) P-C4' energy: -12.016
flat angles C4'-P-C4' energy: -19.983
flat angles P-C4'-P energy: -15.495
tors. eta vs tors. theta energy: -12.392
Dist. restrs. and SS energy: 4.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -211.038972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.038972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.970991 (E_RNA)
where:
Base-Base interactions energy: -144.463
where: short stacking energy: -58.168
Base-Backbone interact. energy: -0.362
local terms energy: -75.145717
where:
bonds (distance) C4'-P energy: -19.066
bonds (distance) P-C4' energy: -18.962
flat angles C4'-P-C4' energy: -20.619
flat angles P-C4'-P energy: -7.660
tors. eta vs tors. theta energy: -8.837
Dist. restrs. and SS energy: 8.932 (S_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: 100
Temperature: 0.900000
Total energy: -338.143545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.143545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.253709 (E_RNA)
where:
Base-Base interactions energy: -248.478
where: short stacking energy: -98.130
Base-Backbone interact. energy: 3.154
local terms energy: -92.929990
where:
bonds (distance) C4'-P energy: -16.002
bonds (distance) P-C4' energy: -20.576
flat angles C4'-P-C4' energy: -20.368
flat angles P-C4'-P energy: -10.663
tors. eta vs tors. theta energy: -25.321
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 100
Temperature: 0.964286
Total energy: -318.638112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.638112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.873232 (E_RNA)
where:
Base-Base interactions energy: -228.244
where: short stacking energy: -88.415
Base-Backbone interact. energy: 0.740
local terms energy: -91.369325
where:
bonds (distance) C4'-P energy: -20.974
bonds (distance) P-C4' energy: -19.486
flat angles C4'-P-C4' energy: -14.842
flat angles P-C4'-P energy: -15.494
tors. eta vs tors. theta energy: -20.573
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 100
Temperature: 1.028571
Total energy: -290.302001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.302001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.495451 (E_RNA)
where:
Base-Base interactions energy: -210.528
where: short stacking energy: -81.141
Base-Backbone interact. energy: 1.395
local terms energy: -81.361774
where:
bonds (distance) C4'-P energy: -13.043
bonds (distance) P-C4' energy: -15.169
flat angles C4'-P-C4' energy: -17.650
flat angles P-C4'-P energy: -14.677
tors. eta vs tors. theta energy: -20.823
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 100
Temperature: 1.092857
Total energy: -304.918172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.918172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.950149 (E_RNA)
where:
Base-Base interactions energy: -221.551
where: short stacking energy: -82.512
Base-Backbone interact. energy: -0.362
local terms energy: -83.036919
where:
bonds (distance) C4'-P energy: -20.364
bonds (distance) P-C4' energy: -20.370
flat angles C4'-P-C4' energy: -12.394
flat angles P-C4'-P energy: -13.062
tors. eta vs tors. theta energy: -16.847
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 100
Temperature: 1.157143
Total energy: -246.369348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.369348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.369348 (E_RNA)
where:
Base-Base interactions energy: -179.287
where: short stacking energy: -66.806
Base-Backbone interact. energy: 1.745
local terms energy: -68.826980
where:
bonds (distance) C4'-P energy: -19.223
bonds (distance) P-C4' energy: -17.459
flat angles C4'-P-C4' energy: -11.342
flat angles P-C4'-P energy: -10.510
tors. eta vs tors. theta energy: -10.292
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 100
Temperature: 1.221429
Total energy: -200.752212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.752212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.546668 (E_RNA)
where:
Base-Base interactions energy: -147.054
where: short stacking energy: -66.534
Base-Backbone interact. energy: -0.240
local terms energy: -59.252112
where:
bonds (distance) C4'-P energy: -15.563
bonds (distance) P-C4' energy: -19.482
flat angles C4'-P-C4' energy: -4.879
flat angles P-C4'-P energy: -9.841
tors. eta vs tors. theta energy: -9.487
Dist. restrs. and SS energy: 5.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 100
Temperature: 1.285714
Total energy: -243.761968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.761968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.957036 (E_RNA)
where:
Base-Base interactions energy: -181.588
where: short stacking energy: -69.251
Base-Backbone interact. energy: 0.399
local terms energy: -68.767979
where:
bonds (distance) C4'-P energy: -13.049
bonds (distance) P-C4' energy: -15.681
flat angles C4'-P-C4' energy: -16.123
flat angles P-C4'-P energy: -6.680
tors. eta vs tors. theta energy: -17.235
Dist. restrs. and SS energy: 6.195 (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: 1
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -230.916414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.916414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.426740 (E_RNA)
where:
Base-Base interactions energy: -170.610
where: short stacking energy: -65.265
Base-Backbone interact. energy: -0.605
local terms energy: -68.211826
where:
bonds (distance) C4'-P energy: -14.612
bonds (distance) P-C4' energy: -14.243
flat angles C4'-P-C4' energy: -12.578
flat angles P-C4'-P energy: -11.828
tors. eta vs tors. theta energy: -14.950
Dist. restrs. and SS energy: 8.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -342.066075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.066075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.097565 (E_RNA)
where:
Base-Base interactions energy: -247.047
where: short stacking energy: -100.667
Base-Backbone interact. energy: 0.659
local terms energy: -95.710367
where:
bonds (distance) C4'-P energy: -19.886
bonds (distance) P-C4' energy: -16.571
flat angles C4'-P-C4' energy: -19.542
flat angles P-C4'-P energy: -15.452
tors. eta vs tors. theta energy: -24.259
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 101
Temperature: 0.964286
Total energy: -298.647354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.647354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.722050 (E_RNA)
where:
Base-Base interactions energy: -214.627
where: short stacking energy: -75.994
Base-Backbone interact. energy: -0.204
local terms energy: -83.890532
where:
bonds (distance) C4'-P energy: -17.993
bonds (distance) P-C4' energy: -18.236
flat angles C4'-P-C4' energy: -18.315
flat angles P-C4'-P energy: -15.283
tors. eta vs tors. theta energy: -14.063
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 101
Temperature: 1.028571
Total energy: -305.880701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.880701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.001017 (E_RNA)
where:
Base-Base interactions energy: -223.564
where: short stacking energy: -79.446
Base-Backbone interact. energy: -0.779
local terms energy: -81.658169
where:
bonds (distance) C4'-P energy: -21.120
bonds (distance) P-C4' energy: -16.606
flat angles C4'-P-C4' energy: -16.928
flat angles P-C4'-P energy: -9.427
tors. eta vs tors. theta energy: -17.577
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 101
Temperature: 1.092857
Total energy: -291.866706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.866706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.866706 (E_RNA)
where:
Base-Base interactions energy: -220.918
where: short stacking energy: -82.922
Base-Backbone interact. energy: -0.150
local terms energy: -70.798474
where:
bonds (distance) C4'-P energy: -14.091
bonds (distance) P-C4' energy: -11.883
flat angles C4'-P-C4' energy: -18.233
flat angles P-C4'-P energy: -12.024
tors. eta vs tors. theta energy: -14.567
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 101
Temperature: 1.157143
Total energy: -234.521276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.521276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.038388 (E_RNA)
where:
Base-Base interactions energy: -163.299
where: short stacking energy: -61.850
Base-Backbone interact. energy: -0.561
local terms energy: -71.178903
where:
bonds (distance) C4'-P energy: -15.339
bonds (distance) P-C4' energy: -17.008
flat angles C4'-P-C4' energy: -17.400
flat angles P-C4'-P energy: -12.082
tors. eta vs tors. theta energy: -9.351
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 101
Temperature: 1.221429
Total energy: -236.685619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.685619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.412384 (E_RNA)
where:
Base-Base interactions energy: -163.488
where: short stacking energy: -59.858
Base-Backbone interact. energy: -1.884
local terms energy: -76.040665
where:
bonds (distance) C4'-P energy: -17.692
bonds (distance) P-C4' energy: -20.401
flat angles C4'-P-C4' energy: -16.660
flat angles P-C4'-P energy: -10.242
tors. eta vs tors. theta energy: -11.045
Dist. restrs. and SS energy: 4.727 (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: 6
=====================================
Write number: 101
Temperature: 1.285714
Total energy: -208.323789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.323789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.226461 (E_RNA)
where:
Base-Base interactions energy: -137.228
where: short stacking energy: -55.500
Base-Backbone interact. energy: 3.541
local terms energy: -79.538792
where:
bonds (distance) C4'-P energy: -14.847
bonds (distance) P-C4' energy: -19.373
flat angles C4'-P-C4' energy: -18.773
flat angles P-C4'-P energy: -18.354
tors. eta vs tors. theta energy: -8.192
Dist. restrs. and SS energy: 4.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -208.737876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.737876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.241270 (E_RNA)
where:
Base-Base interactions energy: -158.462
where: short stacking energy: -66.053
Base-Backbone interact. energy: -1.163
local terms energy: -57.616798
where:
bonds (distance) C4'-P energy: -6.993
bonds (distance) P-C4' energy: -13.071
flat angles C4'-P-C4' energy: -15.444
flat angles P-C4'-P energy: -12.590
tors. eta vs tors. theta energy: -9.519
Dist. restrs. and SS energy: 8.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 102
Temperature: 0.900000
Total energy: -354.264930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.264930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.264930 (E_RNA)
where:
Base-Base interactions energy: -257.581
where: short stacking energy: -103.604
Base-Backbone interact. energy: 0.791
local terms energy: -97.474760
where:
bonds (distance) C4'-P energy: -22.266
bonds (distance) P-C4' energy: -15.495
flat angles C4'-P-C4' energy: -19.885
flat angles P-C4'-P energy: -12.756
tors. eta vs tors. theta energy: -27.073
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 102
Temperature: 0.964286
Total energy: -303.448867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.448867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.602192 (E_RNA)
where:
Base-Base interactions energy: -225.748
where: short stacking energy: -87.700
Base-Backbone interact. energy: -0.525
local terms energy: -77.329022
where:
bonds (distance) C4'-P energy: -18.098
bonds (distance) P-C4' energy: -18.395
flat angles C4'-P-C4' energy: -16.016
flat angles P-C4'-P energy: -8.234
tors. eta vs tors. theta energy: -16.586
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 102
Temperature: 1.028571
Total energy: -306.666751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.666751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.721594 (E_RNA)
where:
Base-Base interactions energy: -233.460
where: short stacking energy: -81.596
Base-Backbone interact. energy: -1.702
local terms energy: -71.558972
where:
bonds (distance) C4'-P energy: -14.091
bonds (distance) P-C4' energy: -15.298
flat angles C4'-P-C4' energy: -15.718
flat angles P-C4'-P energy: -10.215
tors. eta vs tors. theta energy: -16.237
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 102
Temperature: 1.092857
Total energy: -285.355333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.355333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.428059 (E_RNA)
where:
Base-Base interactions energy: -210.291
where: short stacking energy: -76.488
Base-Backbone interact. energy: -1.126
local terms energy: -74.010885
where:
bonds (distance) C4'-P energy: -14.433
bonds (distance) P-C4' energy: -17.620
flat angles C4'-P-C4' energy: -16.383
flat angles P-C4'-P energy: -11.997
tors. eta vs tors. theta energy: -13.579
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 102
Temperature: 1.157143
Total energy: -249.788081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.788081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.916688 (E_RNA)
where:
Base-Base interactions energy: -178.706
where: short stacking energy: -63.251
Base-Backbone interact. energy: -0.471
local terms energy: -70.739981
where:
bonds (distance) C4'-P energy: -12.840
bonds (distance) P-C4' energy: -16.147
flat angles C4'-P-C4' energy: -15.514
flat angles P-C4'-P energy: -15.001
tors. eta vs tors. theta energy: -11.238
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 102
Temperature: 1.221429
Total energy: -228.541245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.541245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.104008 (E_RNA)
where:
Base-Base interactions energy: -160.455
where: short stacking energy: -61.917
Base-Backbone interact. energy: -0.419
local terms energy: -74.229222
where:
bonds (distance) C4'-P energy: -16.227
bonds (distance) P-C4' energy: -20.986
flat angles C4'-P-C4' energy: -18.646
flat angles P-C4'-P energy: -7.051
tors. eta vs tors. theta energy: -11.320
Dist. restrs. and SS energy: 6.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 102
Temperature: 1.285714
Total energy: -221.689775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.689775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.093195 (E_RNA)
where:
Base-Base interactions energy: -167.942
where: short stacking energy: -59.637
Base-Backbone interact. energy: 0.939
local terms energy: -61.089989
where:
bonds (distance) C4'-P energy: -16.222
bonds (distance) P-C4' energy: -8.607
flat angles C4'-P-C4' energy: -16.307
flat angles P-C4'-P energy: -6.815
tors. eta vs tors. theta energy: -13.140
Dist. restrs. and SS energy: 6.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 102
Temperature: 1.350000
Total energy: -185.281584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.281584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.537565 (E_RNA)
where:
Base-Base interactions energy: -120.671
where: short stacking energy: -49.346
Base-Backbone interact. energy: -1.212
local terms energy: -65.654817
where:
bonds (distance) C4'-P energy: -12.843
bonds (distance) P-C4' energy: -20.954
flat angles C4'-P-C4' energy: -21.340
flat angles P-C4'-P energy: -2.242
tors. eta vs tors. theta energy: -8.277
Dist. restrs. and SS energy: 2.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -348.082496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.082496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.114013 (E_RNA)
where:
Base-Base interactions energy: -251.541
where: short stacking energy: -101.449
Base-Backbone interact. energy: -0.718
local terms energy: -95.855527
where:
bonds (distance) C4'-P energy: -18.160
bonds (distance) P-C4' energy: -19.597
flat angles C4'-P-C4' energy: -18.984
flat angles P-C4'-P energy: -14.047
tors. eta vs tors. theta energy: -25.068
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 103
Temperature: 0.964286
Total energy: -327.136212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.136212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.296052 (E_RNA)
where:
Base-Base interactions energy: -231.814
where: short stacking energy: -84.288
Base-Backbone interact. energy: -1.371
local terms energy: -94.110819
where:
bonds (distance) C4'-P energy: -15.556
bonds (distance) P-C4' energy: -17.963
flat angles C4'-P-C4' energy: -20.209
flat angles P-C4'-P energy: -17.877
tors. eta vs tors. theta energy: -22.506
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 103
Temperature: 1.028571
Total energy: -312.728919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.728919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.768415 (E_RNA)
where:
Base-Base interactions energy: -225.371
where: short stacking energy: -81.942
Base-Backbone interact. energy: -1.409
local terms energy: -85.987987
where:
bonds (distance) C4'-P energy: -20.982
bonds (distance) P-C4' energy: -19.796
flat angles C4'-P-C4' energy: -15.257
flat angles P-C4'-P energy: -14.597
tors. eta vs tors. theta energy: -15.355
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 103
Temperature: 1.092857
Total energy: -291.066951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.066951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.273636 (E_RNA)
where:
Base-Base interactions energy: -206.039
where: short stacking energy: -80.987
Base-Backbone interact. energy: -0.432
local terms energy: -84.802794
where:
bonds (distance) C4'-P energy: -18.354
bonds (distance) P-C4' energy: -16.917
flat angles C4'-P-C4' energy: -18.449
flat angles P-C4'-P energy: -14.021
tors. eta vs tors. theta energy: -17.062
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 103
Temperature: 1.157143
Total energy: -244.415010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.415010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.426194 (E_RNA)
where:
Base-Base interactions energy: -175.899
where: short stacking energy: -68.866
Base-Backbone interact. energy: 0.059
local terms energy: -68.586894
where:
bonds (distance) C4'-P energy: -16.391
bonds (distance) P-C4' energy: -19.081
flat angles C4'-P-C4' energy: -11.910
flat angles P-C4'-P energy: -10.762
tors. eta vs tors. theta energy: -10.443
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 103
Temperature: 1.221429
Total energy: -222.713888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.713888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.967209 (E_RNA)
where:
Base-Base interactions energy: -155.821
where: short stacking energy: -56.949
Base-Backbone interact. energy: -0.698
local terms energy: -71.447747
where:
bonds (distance) C4'-P energy: -17.285
bonds (distance) P-C4' energy: -15.336
flat angles C4'-P-C4' energy: -18.399
flat angles P-C4'-P energy: -11.071
tors. eta vs tors. theta energy: -9.357
Dist. restrs. and SS energy: 5.253 (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: 103
Temperature: 1.285714
Total energy: -235.105213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.105213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.258357 (E_RNA)
where:
Base-Base interactions energy: -168.210
where: short stacking energy: -60.316
Base-Backbone interact. energy: 0.154
local terms energy: -72.202569
where:
bonds (distance) C4'-P energy: -16.620
bonds (distance) P-C4' energy: -12.300
flat angles C4'-P-C4' energy: -14.805
flat angles P-C4'-P energy: -11.315
tors. eta vs tors. theta energy: -17.163
Dist. restrs. and SS energy: 5.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -185.842402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.842402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.443101 (E_RNA)
where:
Base-Base interactions energy: -118.712
where: short stacking energy: -48.150
Base-Backbone interact. energy: -0.377
local terms energy: -69.353954
where:
bonds (distance) C4'-P energy: -15.667
bonds (distance) P-C4' energy: -13.916
flat angles C4'-P-C4' energy: -14.913
flat angles P-C4'-P energy: -11.074
tors. eta vs tors. theta energy: -13.784
Dist. restrs. and SS energy: 2.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 104
Temperature: 0.900000
Total energy: -341.195532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.195532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.332737 (E_RNA)
where:
Base-Base interactions energy: -248.524
where: short stacking energy: -102.757
Base-Backbone interact. energy: -0.541
local terms energy: -92.267832
where:
bonds (distance) C4'-P energy: -19.231
bonds (distance) P-C4' energy: -13.295
flat angles C4'-P-C4' energy: -20.484
flat angles P-C4'-P energy: -14.468
tors. eta vs tors. theta energy: -24.789
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 104
Temperature: 0.964286
Total energy: -319.696297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.696297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.750926 (E_RNA)
where:
Base-Base interactions energy: -225.456
where: short stacking energy: -84.918
Base-Backbone interact. energy: -1.026
local terms energy: -93.268999
where:
bonds (distance) C4'-P energy: -19.719
bonds (distance) P-C4' energy: -20.411
flat angles C4'-P-C4' energy: -19.147
flat angles P-C4'-P energy: -15.121
tors. eta vs tors. theta energy: -18.870
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 104
Temperature: 1.028571
Total energy: -316.690724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.690724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.719684 (E_RNA)
where:
Base-Base interactions energy: -233.888
where: short stacking energy: -83.441
Base-Backbone interact. energy: -2.207
local terms energy: -80.624673
where:
bonds (distance) C4'-P energy: -18.826
bonds (distance) P-C4' energy: -19.661
flat angles C4'-P-C4' energy: -14.376
flat angles P-C4'-P energy: -8.740
tors. eta vs tors. theta energy: -19.022
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 104
Temperature: 1.092857
Total energy: -284.583699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.583699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.779831 (E_RNA)
where:
Base-Base interactions energy: -202.566
where: short stacking energy: -81.593
Base-Backbone interact. energy: 0.496
local terms energy: -82.709609
where:
bonds (distance) C4'-P energy: -18.903
bonds (distance) P-C4' energy: -20.682
flat angles C4'-P-C4' energy: -14.520
flat angles P-C4'-P energy: -13.043
tors. eta vs tors. theta energy: -15.562
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 104
Temperature: 1.157143
Total energy: -227.809680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.809680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.404155 (E_RNA)
where:
Base-Base interactions energy: -164.150
where: short stacking energy: -61.667
Base-Backbone interact. energy: -0.342
local terms energy: -69.912111
where:
bonds (distance) C4'-P energy: -12.247
bonds (distance) P-C4' energy: -20.069
flat angles C4'-P-C4' energy: -14.383
flat angles P-C4'-P energy: -12.106
tors. eta vs tors. theta energy: -11.107
Dist. restrs. and SS energy: 6.594 (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: 104
Temperature: 1.221429
Total energy: -233.208768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.208768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.255653 (E_RNA)
where:
Base-Base interactions energy: -172.003
where: short stacking energy: -64.019
Base-Backbone interact. energy: -0.956
local terms energy: -60.296892
where:
bonds (distance) C4'-P energy: -13.420
bonds (distance) P-C4' energy: -17.716
flat angles C4'-P-C4' energy: -11.663
flat angles P-C4'-P energy: -9.616
tors. eta vs tors. theta energy: -7.882
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 104
Temperature: 1.285714
Total energy: -223.435162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.435162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.590410 (E_RNA)
where:
Base-Base interactions energy: -157.425
where: short stacking energy: -59.975
Base-Backbone interact. energy: -1.694
local terms energy: -69.471563
where:
bonds (distance) C4'-P energy: -18.138
bonds (distance) P-C4' energy: -21.372
flat angles C4'-P-C4' energy: -14.792
flat angles P-C4'-P energy: -5.642
tors. eta vs tors. theta energy: -9.527
Dist. restrs. and SS energy: 5.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -186.056257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.056257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.692223 (E_RNA)
where:
Base-Base interactions energy: -130.003
where: short stacking energy: -58.515
Base-Backbone interact. energy: -0.455
local terms energy: -64.234682
where:
bonds (distance) C4'-P energy: -10.554
bonds (distance) P-C4' energy: -18.216
flat angles C4'-P-C4' energy: -12.764
flat angles P-C4'-P energy: -8.039
tors. eta vs tors. theta energy: -14.662
Dist. restrs. and SS energy: 8.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -351.625937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.625937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.950816 (E_RNA)
where:
Base-Base interactions energy: -248.980
where: short stacking energy: -94.115
Base-Backbone interact. energy: 1.088
local terms energy: -104.058528
where:
bonds (distance) C4'-P energy: -20.262
bonds (distance) P-C4' energy: -18.556
flat angles C4'-P-C4' energy: -21.562
flat angles P-C4'-P energy: -18.260
tors. eta vs tors. theta energy: -25.418
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 105
Temperature: 0.964286
Total energy: -310.578349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.578349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.630301 (E_RNA)
where:
Base-Base interactions energy: -227.068
where: short stacking energy: -77.677
Base-Backbone interact. energy: -0.744
local terms energy: -82.818507
where:
bonds (distance) C4'-P energy: -20.642
bonds (distance) P-C4' energy: -20.769
flat angles C4'-P-C4' energy: -15.071
flat angles P-C4'-P energy: -9.344
tors. eta vs tors. theta energy: -16.993
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 105
Temperature: 1.028571
Total energy: -316.548661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.548661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.693862 (E_RNA)
where:
Base-Base interactions energy: -220.524
where: short stacking energy: -80.364
Base-Backbone interact. energy: -1.185
local terms energy: -94.984422
where:
bonds (distance) C4'-P energy: -19.932
bonds (distance) P-C4' energy: -19.034
flat angles C4'-P-C4' energy: -19.690
flat angles P-C4'-P energy: -16.554
tors. eta vs tors. theta energy: -19.775
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 105
Temperature: 1.092857
Total energy: -290.616159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.616159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.712414 (E_RNA)
where:
Base-Base interactions energy: -213.167
where: short stacking energy: -84.437
Base-Backbone interact. energy: -2.545
local terms energy: -75.000506
where:
bonds (distance) C4'-P energy: -18.251
bonds (distance) P-C4' energy: -15.318
flat angles C4'-P-C4' energy: -16.313
flat angles P-C4'-P energy: -11.685
tors. eta vs tors. theta energy: -13.433
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 105
Temperature: 1.157143
Total energy: -232.947924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.947924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.233475 (E_RNA)
where:
Base-Base interactions energy: -158.807
where: short stacking energy: -55.570
Base-Backbone interact. energy: -0.482
local terms energy: -77.944327
where:
bonds (distance) C4'-P energy: -20.304
bonds (distance) P-C4' energy: -16.349
flat angles C4'-P-C4' energy: -19.038
flat angles P-C4'-P energy: -12.833
tors. eta vs tors. theta energy: -9.420
Dist. restrs. and SS energy: 4.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 105
Temperature: 1.221429
Total energy: -249.110623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.110623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.320449 (E_RNA)
where:
Base-Base interactions energy: -175.146
where: short stacking energy: -67.198
Base-Backbone interact. energy: 0.915
local terms energy: -75.089910
where:
bonds (distance) C4'-P energy: -16.899
bonds (distance) P-C4' energy: -19.106
flat angles C4'-P-C4' energy: -18.253
flat angles P-C4'-P energy: -12.391
tors. eta vs tors. theta energy: -8.440
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 105
Temperature: 1.285714
Total energy: -197.917179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.917179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.338034 (E_RNA)
where:
Base-Base interactions energy: -144.149
where: short stacking energy: -61.894
Base-Backbone interact. energy: -0.563
local terms energy: -61.626304
where:
bonds (distance) C4'-P energy: -14.932
bonds (distance) P-C4' energy: -11.696
flat angles C4'-P-C4' energy: -16.400
flat angles P-C4'-P energy: -8.345
tors. eta vs tors. theta energy: -10.254
Dist. restrs. and SS energy: 8.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 105
Temperature: 1.350000
Total energy: -172.161512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.161512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.026847 (E_RNA)
where:
Base-Base interactions energy: -123.469
where: short stacking energy: -55.384
Base-Backbone interact. energy: -0.405
local terms energy: -56.152839
where:
bonds (distance) C4'-P energy: -8.154
bonds (distance) P-C4' energy: -10.564
flat angles C4'-P-C4' energy: -16.744
flat angles P-C4'-P energy: -3.677
tors. eta vs tors. theta energy: -17.014
Dist. restrs. and SS energy: 7.865 (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: 5
=====================================
Write number: 106
Temperature: 0.900000
Total energy: -354.043350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.043350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.097729 (E_RNA)
where:
Base-Base interactions energy: -263.653
where: short stacking energy: -105.710
Base-Backbone interact. energy: 0.742
local terms energy: -91.186915
where:
bonds (distance) C4'-P energy: -17.175
bonds (distance) P-C4' energy: -13.883
flat angles C4'-P-C4' energy: -22.164
flat angles P-C4'-P energy: -11.805
tors. eta vs tors. theta energy: -26.160
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 106
Temperature: 0.964286
Total energy: -316.271257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.271257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.271257 (E_RNA)
where:
Base-Base interactions energy: -233.283
where: short stacking energy: -83.498
Base-Backbone interact. energy: -1.897
local terms energy: -81.090699
where:
bonds (distance) C4'-P energy: -19.207
bonds (distance) P-C4' energy: -17.509
flat angles C4'-P-C4' energy: -18.919
flat angles P-C4'-P energy: -6.735
tors. eta vs tors. theta energy: -18.721
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 106
Temperature: 1.028571
Total energy: -300.798289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.798289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.159887 (E_RNA)
where:
Base-Base interactions energy: -214.107
where: short stacking energy: -85.756
Base-Backbone interact. energy: -1.957
local terms energy: -85.096839
where:
bonds (distance) C4'-P energy: -17.576
bonds (distance) P-C4' energy: -20.450
flat angles C4'-P-C4' energy: -16.085
flat angles P-C4'-P energy: -14.563
tors. eta vs tors. theta energy: -16.423
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 106
Temperature: 1.092857
Total energy: -301.294056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.294056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.451815 (E_RNA)
where:
Base-Base interactions energy: -213.083
where: short stacking energy: -89.330
Base-Backbone interact. energy: 0.179
local terms energy: -88.548223
where:
bonds (distance) C4'-P energy: -18.993
bonds (distance) P-C4' energy: -19.343
flat angles C4'-P-C4' energy: -17.466
flat angles P-C4'-P energy: -12.252
tors. eta vs tors. theta energy: -20.493
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 106
Temperature: 1.157143
Total energy: -247.684416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.684416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.857213 (E_RNA)
where:
Base-Base interactions energy: -175.152
where: short stacking energy: -60.650
Base-Backbone interact. energy: 0.367
local terms energy: -73.072396
where:
bonds (distance) C4'-P energy: -14.858
bonds (distance) P-C4' energy: -17.525
flat angles C4'-P-C4' energy: -20.087
flat angles P-C4'-P energy: -12.833
tors. eta vs tors. theta energy: -7.770
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 106
Temperature: 1.221429
Total energy: -242.956315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.956315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.969795 (E_RNA)
where:
Base-Base interactions energy: -187.356
where: short stacking energy: -64.663
Base-Backbone interact. energy: 1.693
local terms energy: -62.306930
where:
bonds (distance) C4'-P energy: -7.561
bonds (distance) P-C4' energy: -17.517
flat angles C4'-P-C4' energy: -17.398
flat angles P-C4'-P energy: -9.542
tors. eta vs tors. theta energy: -10.290
Dist. restrs. and SS energy: 5.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 106
Temperature: 1.285714
Total energy: -231.446353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.446353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.794305 (E_RNA)
where:
Base-Base interactions energy: -165.392
where: short stacking energy: -65.766
Base-Backbone interact. energy: -0.359
local terms energy: -71.043865
where:
bonds (distance) C4'-P energy: -10.365
bonds (distance) P-C4' energy: -17.212
flat angles C4'-P-C4' energy: -16.356
flat angles P-C4'-P energy: -8.301
tors. eta vs tors. theta energy: -18.810
Dist. restrs. and SS energy: 5.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -185.428391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.428391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.803135 (E_RNA)
where:
Base-Base interactions energy: -126.655
where: short stacking energy: -43.810
Base-Backbone interact. energy: -0.310
local terms energy: -63.838734
where:
bonds (distance) C4'-P energy: -12.309
bonds (distance) P-C4' energy: -14.616
flat angles C4'-P-C4' energy: -18.791
flat angles P-C4'-P energy: -5.332
tors. eta vs tors. theta energy: -12.791
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: 1, replica: 5
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -347.433597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.433597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.567365 (E_RNA)
where:
Base-Base interactions energy: -251.388
where: short stacking energy: -97.748
Base-Backbone interact. energy: 0.296
local terms energy: -96.474763
where:
bonds (distance) C4'-P energy: -17.728
bonds (distance) P-C4' energy: -19.588
flat angles C4'-P-C4' energy: -18.138
flat angles P-C4'-P energy: -13.787
tors. eta vs tors. theta energy: -27.234
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 107
Temperature: 0.964286
Total energy: -317.384686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.384686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.428526 (E_RNA)
where:
Base-Base interactions energy: -233.470
where: short stacking energy: -86.403
Base-Backbone interact. energy: -2.393
local terms energy: -81.565522
where:
bonds (distance) C4'-P energy: -12.901
bonds (distance) P-C4' energy: -20.140
flat angles C4'-P-C4' energy: -16.668
flat angles P-C4'-P energy: -12.563
tors. eta vs tors. theta energy: -19.294
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 107
Temperature: 1.028571
Total energy: -309.176893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.176893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.238008 (E_RNA)
where:
Base-Base interactions energy: -230.903
where: short stacking energy: -89.528
Base-Backbone interact. energy: -0.025
local terms energy: -78.309328
where:
bonds (distance) C4'-P energy: -13.219
bonds (distance) P-C4' energy: -18.353
flat angles C4'-P-C4' energy: -16.869
flat angles P-C4'-P energy: -9.706
tors. eta vs tors. theta energy: -20.162
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 107
Temperature: 1.092857
Total energy: -289.983806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.983806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.185528 (E_RNA)
where:
Base-Base interactions energy: -208.824
where: short stacking energy: -79.324
Base-Backbone interact. energy: -0.421
local terms energy: -80.940376
where:
bonds (distance) C4'-P energy: -20.465
bonds (distance) P-C4' energy: -15.114
flat angles C4'-P-C4' energy: -16.840
flat angles P-C4'-P energy: -9.408
tors. eta vs tors. theta energy: -19.113
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 107
Temperature: 1.157143
Total energy: -240.341494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.341494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.538349 (E_RNA)
where:
Base-Base interactions energy: -169.326
where: short stacking energy: -59.436
Base-Backbone interact. energy: -0.393
local terms energy: -70.818816
where:
bonds (distance) C4'-P energy: -8.875
bonds (distance) P-C4' energy: -22.585
flat angles C4'-P-C4' energy: -18.815
flat angles P-C4'-P energy: -12.792
tors. eta vs tors. theta energy: -7.752
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 107
Temperature: 1.221429
Total energy: -242.422025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.422025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.307915 (E_RNA)
where:
Base-Base interactions energy: -180.945
where: short stacking energy: -75.447
Base-Backbone interact. energy: -0.778
local terms energy: -66.584709
where:
bonds (distance) C4'-P energy: -14.251
bonds (distance) P-C4' energy: -16.151
flat angles C4'-P-C4' energy: -14.493
flat angles P-C4'-P energy: -5.265
tors. eta vs tors. theta energy: -16.424
Dist. restrs. and SS energy: 5.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 107
Temperature: 1.285714
Total energy: -233.814449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.814449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.517520 (E_RNA)
where:
Base-Base interactions energy: -168.990
where: short stacking energy: -60.619
Base-Backbone interact. energy: 0.639
local terms energy: -70.166501
where:
bonds (distance) C4'-P energy: -8.153
bonds (distance) P-C4' energy: -16.782
flat angles C4'-P-C4' energy: -21.245
flat angles P-C4'-P energy: -12.132
tors. eta vs tors. theta energy: -11.855
Dist. restrs. and SS energy: 4.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 107
Temperature: 1.350000
Total energy: -207.272448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.272448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.163842 (E_RNA)
where:
Base-Base interactions energy: -156.941
where: short stacking energy: -55.512
Base-Backbone interact. energy: -0.950
local terms energy: -58.271951
where:
bonds (distance) C4'-P energy: -11.778
bonds (distance) P-C4' energy: -5.725
flat angles C4'-P-C4' energy: -20.304
flat angles P-C4'-P energy: -12.374
tors. eta vs tors. theta energy: -8.090
Dist. restrs. and SS energy: 8.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 108
Temperature: 0.900000
Total energy: -348.181024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.181024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.302691 (E_RNA)
where:
Base-Base interactions energy: -254.584
where: short stacking energy: -101.422
Base-Backbone interact. energy: 0.365
local terms energy: -94.083725
where:
bonds (distance) C4'-P energy: -17.706
bonds (distance) P-C4' energy: -19.765
flat angles C4'-P-C4' energy: -16.867
flat angles P-C4'-P energy: -14.185
tors. eta vs tors. theta energy: -25.560
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 108
Temperature: 0.964286
Total energy: -329.466444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.466444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.755177 (E_RNA)
where:
Base-Base interactions energy: -234.754
where: short stacking energy: -90.484
Base-Backbone interact. energy: -0.551
local terms energy: -94.449298
where:
bonds (distance) C4'-P energy: -19.795
bonds (distance) P-C4' energy: -20.739
flat angles C4'-P-C4' energy: -20.630
flat angles P-C4'-P energy: -14.806
tors. eta vs tors. theta energy: -18.479
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 108
Temperature: 1.028571
Total energy: -306.042011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.042011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.042011 (E_RNA)
where:
Base-Base interactions energy: -227.939
where: short stacking energy: -83.137
Base-Backbone interact. energy: -0.887
local terms energy: -77.216071
where:
bonds (distance) C4'-P energy: -13.621
bonds (distance) P-C4' energy: -17.205
flat angles C4'-P-C4' energy: -18.328
flat angles P-C4'-P energy: -11.604
tors. eta vs tors. theta energy: -16.458
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 108
Temperature: 1.092857
Total energy: -289.338129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.338129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.382085 (E_RNA)
where:
Base-Base interactions energy: -200.316
where: short stacking energy: -72.625
Base-Backbone interact. energy: -0.013
local terms energy: -89.052989
where:
bonds (distance) C4'-P energy: -20.303
bonds (distance) P-C4' energy: -17.471
flat angles C4'-P-C4' energy: -16.964
flat angles P-C4'-P energy: -14.779
tors. eta vs tors. theta energy: -19.536
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 108
Temperature: 1.157143
Total energy: -259.745645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.745645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.525407 (E_RNA)
where:
Base-Base interactions energy: -187.476
where: short stacking energy: -73.159
Base-Backbone interact. energy: 2.287
local terms energy: -79.336895
where:
bonds (distance) C4'-P energy: -17.670
bonds (distance) P-C4' energy: -15.293
flat angles C4'-P-C4' energy: -19.172
flat angles P-C4'-P energy: -13.190
tors. eta vs tors. theta energy: -14.011
Dist. restrs. and SS energy: 4.780 (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: 108
Temperature: 1.221429
Total energy: -242.228962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.228962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.401506 (E_RNA)
where:
Base-Base interactions energy: -166.752
where: short stacking energy: -56.124
Base-Backbone interact. energy: -0.770
local terms energy: -74.879160
where:
bonds (distance) C4'-P energy: -18.725
bonds (distance) P-C4' energy: -18.214
flat angles C4'-P-C4' energy: -16.415
flat angles P-C4'-P energy: -15.561
tors. eta vs tors. theta energy: -5.964
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 108
Temperature: 1.285714
Total energy: -229.971178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.971178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.458541 (E_RNA)
where:
Base-Base interactions energy: -161.232
where: short stacking energy: -64.371
Base-Backbone interact. energy: -0.926
local terms energy: -76.300992
where:
bonds (distance) C4'-P energy: -16.338
bonds (distance) P-C4' energy: -14.171
flat angles C4'-P-C4' energy: -17.522
flat angles P-C4'-P energy: -13.276
tors. eta vs tors. theta energy: -14.994
Dist. restrs. and SS energy: 8.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 108
Temperature: 1.350000
Total energy: -197.758098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.758098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.532106 (E_RNA)
where:
Base-Base interactions energy: -150.091
where: short stacking energy: -54.283
Base-Backbone interact. energy: 1.051
local terms energy: -51.492191
where:
bonds (distance) C4'-P energy: -18.780
bonds (distance) P-C4' energy: -10.625
flat angles C4'-P-C4' energy: -9.639
flat angles P-C4'-P energy: -5.211
tors. eta vs tors. theta energy: -7.237
Dist. restrs. and SS energy: 2.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 109
Temperature: 0.900000
Total energy: -341.609574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.609574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.655316 (E_RNA)
where:
Base-Base interactions energy: -243.256
where: short stacking energy: -90.224
Base-Backbone interact. energy: 0.347
local terms energy: -98.746501
where:
bonds (distance) C4'-P energy: -21.181
bonds (distance) P-C4' energy: -16.173
flat angles C4'-P-C4' energy: -22.917
flat angles P-C4'-P energy: -14.904
tors. eta vs tors. theta energy: -23.570
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 109
Temperature: 0.964286
Total energy: -323.169228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.169228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.174651 (E_RNA)
where:
Base-Base interactions energy: -237.574
where: short stacking energy: -85.529
Base-Backbone interact. energy: 0.069
local terms energy: -85.669569
where:
bonds (distance) C4'-P energy: -17.385
bonds (distance) P-C4' energy: -19.506
flat angles C4'-P-C4' energy: -20.628
flat angles P-C4'-P energy: -11.075
tors. eta vs tors. theta energy: -17.076
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 109
Temperature: 1.028571
Total energy: -305.685703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.685703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.730835 (E_RNA)
where:
Base-Base interactions energy: -228.965
where: short stacking energy: -78.586
Base-Backbone interact. energy: -1.174
local terms energy: -75.591856
where:
bonds (distance) C4'-P energy: -14.929
bonds (distance) P-C4' energy: -20.077
flat angles C4'-P-C4' energy: -10.029
flat angles P-C4'-P energy: -13.659
tors. eta vs tors. theta energy: -16.898
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 109
Temperature: 1.092857
Total energy: -270.446064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.446064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.724015 (E_RNA)
where:
Base-Base interactions energy: -189.246
where: short stacking energy: -76.520
Base-Backbone interact. energy: -0.869
local terms energy: -86.609580
where:
bonds (distance) C4'-P energy: -19.733
bonds (distance) P-C4' energy: -17.229
flat angles C4'-P-C4' energy: -20.226
flat angles P-C4'-P energy: -13.457
tors. eta vs tors. theta energy: -15.965
Dist. restrs. and SS energy: 6.278 (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: 109
Temperature: 1.157143
Total energy: -280.194569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.194569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.219860 (E_RNA)
where:
Base-Base interactions energy: -200.960
where: short stacking energy: -72.495
Base-Backbone interact. energy: -0.221
local terms energy: -79.039066
where:
bonds (distance) C4'-P energy: -9.440
bonds (distance) P-C4' energy: -18.736
flat angles C4'-P-C4' energy: -18.646
flat angles P-C4'-P energy: -13.683
tors. eta vs tors. theta energy: -18.534
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 109
Temperature: 1.221429
Total energy: -239.599056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.599056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.468009 (E_RNA)
where:
Base-Base interactions energy: -186.507
where: short stacking energy: -72.294
Base-Backbone interact. energy: 1.419
local terms energy: -62.380422
where:
bonds (distance) C4'-P energy: -14.573
bonds (distance) P-C4' energy: -14.769
flat angles C4'-P-C4' energy: -11.934
flat angles P-C4'-P energy: -8.622
tors. eta vs tors. theta energy: -12.482
Dist. restrs. and SS energy: 7.869 (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: 3
=====================================
Write number: 109
Temperature: 1.285714
Total energy: -229.599807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.599807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.486830 (E_RNA)
where:
Base-Base interactions energy: -148.386
where: short stacking energy: -52.498
Base-Backbone interact. energy: -1.463
local terms energy: -80.637923
where:
bonds (distance) C4'-P energy: -15.171
bonds (distance) P-C4' energy: -21.701
flat angles C4'-P-C4' energy: -20.070
flat angles P-C4'-P energy: -14.856
tors. eta vs tors. theta energy: -8.840
Dist. restrs. and SS energy: 0.887 (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: 6
=====================================
Write number: 109
Temperature: 1.350000
Total energy: -202.728575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.728575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.389168 (E_RNA)
where:
Base-Base interactions energy: -137.083
where: short stacking energy: -57.406
Base-Backbone interact. energy: -0.298
local terms energy: -72.008184
where:
bonds (distance) C4'-P energy: -15.037
bonds (distance) P-C4' energy: -19.746
flat angles C4'-P-C4' energy: -14.821
flat angles P-C4'-P energy: -14.327
tors. eta vs tors. theta energy: -8.077
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: 1, replica: 5
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -342.238271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.238271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.509844 (E_RNA)
where:
Base-Base interactions energy: -246.890
where: short stacking energy: -98.169
Base-Backbone interact. energy: -0.273
local terms energy: -95.346761
where:
bonds (distance) C4'-P energy: -19.206
bonds (distance) P-C4' energy: -17.860
flat angles C4'-P-C4' energy: -21.185
flat angles P-C4'-P energy: -13.253
tors. eta vs tors. theta energy: -23.843
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 110
Temperature: 0.964286
Total energy: -323.158113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.158113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.488665 (E_RNA)
where:
Base-Base interactions energy: -230.098
where: short stacking energy: -89.313
Base-Backbone interact. energy: -1.195
local terms energy: -92.195877
where:
bonds (distance) C4'-P energy: -22.034
bonds (distance) P-C4' energy: -17.672
flat angles C4'-P-C4' energy: -19.656
flat angles P-C4'-P energy: -13.919
tors. eta vs tors. theta energy: -18.915
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 110
Temperature: 1.028571
Total energy: -298.275924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.275924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.644965 (E_RNA)
where:
Base-Base interactions energy: -219.914
where: short stacking energy: -78.061
Base-Backbone interact. energy: -0.194
local terms energy: -78.536490
where:
bonds (distance) C4'-P energy: -15.833
bonds (distance) P-C4' energy: -16.709
flat angles C4'-P-C4' energy: -16.806
flat angles P-C4'-P energy: -9.949
tors. eta vs tors. theta energy: -19.239
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 110
Temperature: 1.092857
Total energy: -270.578170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.578170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.591529 (E_RNA)
where:
Base-Base interactions energy: -192.500
where: short stacking energy: -73.452
Base-Backbone interact. energy: 0.110
local terms energy: -82.201274
where:
bonds (distance) C4'-P energy: -18.112
bonds (distance) P-C4' energy: -18.270
flat angles C4'-P-C4' energy: -20.463
flat angles P-C4'-P energy: -11.705
tors. eta vs tors. theta energy: -13.651
Dist. restrs. and SS energy: 4.013 (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: 8
=====================================
Write number: 110
Temperature: 1.157143
Total energy: -294.303087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.303087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.421120 (E_RNA)
where:
Base-Base interactions energy: -211.093
where: short stacking energy: -74.886
Base-Backbone interact. energy: -0.670
local terms energy: -82.657997
where:
bonds (distance) C4'-P energy: -20.526
bonds (distance) P-C4' energy: -13.299
flat angles C4'-P-C4' energy: -20.908
flat angles P-C4'-P energy: -9.172
tors. eta vs tors. theta energy: -18.754
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 110
Temperature: 1.221429
Total energy: -237.693522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.693522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.216799 (E_RNA)
where:
Base-Base interactions energy: -180.286
where: short stacking energy: -66.586
Base-Backbone interact. energy: 2.086
local terms energy: -65.016026
where:
bonds (distance) C4'-P energy: -12.719
bonds (distance) P-C4' energy: -15.486
flat angles C4'-P-C4' energy: -13.507
flat angles P-C4'-P energy: -10.954
tors. eta vs tors. theta energy: -12.351
Dist. restrs. and SS energy: 5.523 (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: 6
=====================================
Write number: 110
Temperature: 1.285714
Total energy: -222.020781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.020781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.970433 (E_RNA)
where:
Base-Base interactions energy: -152.965
where: short stacking energy: -58.655
Base-Backbone interact. energy: 0.628
local terms energy: -74.633084
where:
bonds (distance) C4'-P energy: -17.438
bonds (distance) P-C4' energy: -17.004
flat angles C4'-P-C4' energy: -13.885
flat angles P-C4'-P energy: -10.989
tors. eta vs tors. theta energy: -15.317
Dist. restrs. and SS energy: 4.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 110
Temperature: 1.350000
Total energy: -226.346998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.346998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.576586 (E_RNA)
where:
Base-Base interactions energy: -167.419
where: short stacking energy: -62.420
Base-Backbone interact. energy: -0.269
local terms energy: -58.889058
where:
bonds (distance) C4'-P energy: -9.367
bonds (distance) P-C4' energy: -20.203
flat angles C4'-P-C4' energy: -10.907
flat angles P-C4'-P energy: -11.298
tors. eta vs tors. theta energy: -7.113
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 111
Temperature: 0.900000
Total energy: -341.133314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.133314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.133314 (E_RNA)
where:
Base-Base interactions energy: -243.462
where: short stacking energy: -99.893
Base-Backbone interact. energy: 0.780
local terms energy: -98.451308
where:
bonds (distance) C4'-P energy: -16.971
bonds (distance) P-C4' energy: -22.507
flat angles C4'-P-C4' energy: -23.352
flat angles P-C4'-P energy: -11.079
tors. eta vs tors. theta energy: -24.542
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 111
Temperature: 0.964286
Total energy: -301.164882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.164882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.209060 (E_RNA)
where:
Base-Base interactions energy: -220.215
where: short stacking energy: -79.938
Base-Backbone interact. energy: -0.685
local terms energy: -80.309471
where:
bonds (distance) C4'-P energy: -17.817
bonds (distance) P-C4' energy: -17.554
flat angles C4'-P-C4' energy: -16.337
flat angles P-C4'-P energy: -10.026
tors. eta vs tors. theta energy: -18.577
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 111
Temperature: 1.028571
Total energy: -320.918974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.918974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.094095 (E_RNA)
where:
Base-Base interactions energy: -239.536
where: short stacking energy: -84.458
Base-Backbone interact. energy: -0.513
local terms energy: -81.044855
where:
bonds (distance) C4'-P energy: -13.612
bonds (distance) P-C4' energy: -21.450
flat angles C4'-P-C4' energy: -13.087
flat angles P-C4'-P energy: -14.758
tors. eta vs tors. theta energy: -18.137
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 111
Temperature: 1.092857
Total energy: -286.676909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.676909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.798581 (E_RNA)
where:
Base-Base interactions energy: -210.914
where: short stacking energy: -81.091
Base-Backbone interact. energy: -0.869
local terms energy: -75.015414
where:
bonds (distance) C4'-P energy: -16.101
bonds (distance) P-C4' energy: -9.433
flat angles C4'-P-C4' energy: -17.617
flat angles P-C4'-P energy: -15.138
tors. eta vs tors. theta energy: -16.726
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 111
Temperature: 1.157143
Total energy: -249.507852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.507852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.274182 (E_RNA)
where:
Base-Base interactions energy: -178.458
where: short stacking energy: -62.112
Base-Backbone interact. energy: -1.068
local terms energy: -73.748629
where:
bonds (distance) C4'-P energy: -18.366
bonds (distance) P-C4' energy: -21.299
flat angles C4'-P-C4' energy: -18.011
flat angles P-C4'-P energy: -7.781
tors. eta vs tors. theta energy: -8.292
Dist. restrs. and SS energy: 3.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 111
Temperature: 1.221429
Total energy: -233.065443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.065443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.187374 (E_RNA)
where:
Base-Base interactions energy: -155.163
where: short stacking energy: -59.926
Base-Backbone interact. energy: 1.733
local terms energy: -80.757387
where:
bonds (distance) C4'-P energy: -17.280
bonds (distance) P-C4' energy: -21.025
flat angles C4'-P-C4' energy: -15.384
flat angles P-C4'-P energy: -14.156
tors. eta vs tors. theta energy: -12.913
Dist. restrs. and SS energy: 1.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 111
Temperature: 1.285714
Total energy: -231.066675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.066675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.444267 (E_RNA)
where:
Base-Base interactions energy: -164.775
where: short stacking energy: -61.589
Base-Backbone interact. energy: 0.474
local terms energy: -72.143054
where:
bonds (distance) C4'-P energy: -16.487
bonds (distance) P-C4' energy: -18.783
flat angles C4'-P-C4' energy: -19.778
flat angles P-C4'-P energy: -4.606
tors. eta vs tors. theta energy: -12.489
Dist. restrs. and SS energy: 5.378 (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: 3
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -219.098820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.098820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.726658 (E_RNA)
where:
Base-Base interactions energy: -157.376
where: short stacking energy: -51.420
Base-Backbone interact. energy: -0.294
local terms energy: -62.056340
where:
bonds (distance) C4'-P energy: -19.872
bonds (distance) P-C4' energy: -15.416
flat angles C4'-P-C4' energy: -13.234
flat angles P-C4'-P energy: -5.624
tors. eta vs tors. theta energy: -7.909
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -342.190815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.190815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.313465 (E_RNA)
where:
Base-Base interactions energy: -244.992
where: short stacking energy: -89.600
Base-Backbone interact. energy: 0.024
local terms energy: -97.345630
where:
bonds (distance) C4'-P energy: -16.913
bonds (distance) P-C4' energy: -16.557
flat angles C4'-P-C4' energy: -21.673
flat angles P-C4'-P energy: -16.647
tors. eta vs tors. theta energy: -25.556
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 112
Temperature: 0.964286
Total energy: -308.354895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.354895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.359763 (E_RNA)
where:
Base-Base interactions energy: -223.185
where: short stacking energy: -76.248
Base-Backbone interact. energy: -0.507
local terms energy: -84.667229
where:
bonds (distance) C4'-P energy: -19.058
bonds (distance) P-C4' energy: -19.921
flat angles C4'-P-C4' energy: -18.149
flat angles P-C4'-P energy: -12.253
tors. eta vs tors. theta energy: -15.286
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 112
Temperature: 1.028571
Total energy: -320.979418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.979418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.041674 (E_RNA)
where:
Base-Base interactions energy: -226.730
where: short stacking energy: -85.136
Base-Backbone interact. energy: -1.745
local terms energy: -92.566206
where:
bonds (distance) C4'-P energy: -19.540
bonds (distance) P-C4' energy: -21.296
flat angles C4'-P-C4' energy: -17.937
flat angles P-C4'-P energy: -15.966
tors. eta vs tors. theta energy: -17.827
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 112
Temperature: 1.092857
Total energy: -294.207449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.207449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.402623 (E_RNA)
where:
Base-Base interactions energy: -211.654
where: short stacking energy: -80.468
Base-Backbone interact. energy: -0.165
local terms energy: -82.582860
where:
bonds (distance) C4'-P energy: -14.422
bonds (distance) P-C4' energy: -17.732
flat angles C4'-P-C4' energy: -15.302
flat angles P-C4'-P energy: -17.082
tors. eta vs tors. theta energy: -18.045
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 112
Temperature: 1.157143
Total energy: -254.245181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.245181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.803891 (E_RNA)
where:
Base-Base interactions energy: -186.607
where: short stacking energy: -67.981
Base-Backbone interact. energy: -0.055
local terms energy: -71.142174
where:
bonds (distance) C4'-P energy: -16.213
bonds (distance) P-C4' energy: -9.188
flat angles C4'-P-C4' energy: -18.674
flat angles P-C4'-P energy: -16.146
tors. eta vs tors. theta energy: -10.922
Dist. restrs. and SS energy: 3.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 112
Temperature: 1.221429
Total energy: -221.327590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.327590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.167786 (E_RNA)
where:
Base-Base interactions energy: -152.500
where: short stacking energy: -58.434
Base-Backbone interact. energy: -0.099
local terms energy: -69.569269
where:
bonds (distance) C4'-P energy: -13.689
bonds (distance) P-C4' energy: -10.182
flat angles C4'-P-C4' energy: -17.853
flat angles P-C4'-P energy: -12.914
tors. eta vs tors. theta energy: -14.931
Dist. restrs. and SS energy: 0.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 112
Temperature: 1.285714
Total energy: -230.826420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.826420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.322926 (E_RNA)
where:
Base-Base interactions energy: -170.966
where: short stacking energy: -60.037
Base-Backbone interact. energy: -1.319
local terms energy: -63.038472
where:
bonds (distance) C4'-P energy: -15.725
bonds (distance) P-C4' energy: -18.403
flat angles C4'-P-C4' energy: -9.398
flat angles P-C4'-P energy: -9.916
tors. eta vs tors. theta energy: -9.597
Dist. restrs. and SS energy: 4.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -215.583916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.583916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.853502 (E_RNA)
where:
Base-Base interactions energy: -151.124
where: short stacking energy: -50.787
Base-Backbone interact. energy: -0.562
local terms energy: -64.166822
where:
bonds (distance) C4'-P energy: -17.220
bonds (distance) P-C4' energy: -15.562
flat angles C4'-P-C4' energy: -18.453
flat angles P-C4'-P energy: -8.123
tors. eta vs tors. theta energy: -4.810
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 113
Temperature: 0.900000
Total energy: -359.831574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.831574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.863307 (E_RNA)
where:
Base-Base interactions energy: -254.356
where: short stacking energy: -103.779
Base-Backbone interact. energy: -0.132
local terms energy: -105.375374
where:
bonds (distance) C4'-P energy: -22.497
bonds (distance) P-C4' energy: -20.570
flat angles C4'-P-C4' energy: -20.052
flat angles P-C4'-P energy: -16.713
tors. eta vs tors. theta energy: -25.542
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 113
Temperature: 0.964286
Total energy: -324.717490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.717490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.799076 (E_RNA)
where:
Base-Base interactions energy: -232.635
where: short stacking energy: -85.575
Base-Backbone interact. energy: -1.862
local terms energy: -90.302159
where:
bonds (distance) C4'-P energy: -21.882
bonds (distance) P-C4' energy: -20.728
flat angles C4'-P-C4' energy: -15.664
flat angles P-C4'-P energy: -13.637
tors. eta vs tors. theta energy: -18.391
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 113
Temperature: 1.028571
Total energy: -294.360875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.360875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.800812 (E_RNA)
where:
Base-Base interactions energy: -213.421
where: short stacking energy: -69.152
Base-Backbone interact. energy: -0.817
local terms energy: -80.562533
where:
bonds (distance) C4'-P energy: -17.045
bonds (distance) P-C4' energy: -17.331
flat angles C4'-P-C4' energy: -20.907
flat angles P-C4'-P energy: -15.210
tors. eta vs tors. theta energy: -10.070
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 113
Temperature: 1.092857
Total energy: -296.567801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.567801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.632166 (E_RNA)
where:
Base-Base interactions energy: -217.596
where: short stacking energy: -75.734
Base-Backbone interact. energy: 1.934
local terms energy: -80.969757
where:
bonds (distance) C4'-P energy: -15.527
bonds (distance) P-C4' energy: -21.788
flat angles C4'-P-C4' energy: -16.624
flat angles P-C4'-P energy: -12.501
tors. eta vs tors. theta energy: -14.530
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 113
Temperature: 1.157143
Total energy: -249.675211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.675211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.693049 (E_RNA)
where:
Base-Base interactions energy: -172.634
where: short stacking energy: -61.731
Base-Backbone interact. energy: -0.160
local terms energy: -79.898338
where:
bonds (distance) C4'-P energy: -18.927
bonds (distance) P-C4' energy: -19.618
flat angles C4'-P-C4' energy: -18.679
flat angles P-C4'-P energy: -7.172
tors. eta vs tors. theta energy: -15.503
Dist. restrs. and SS energy: 3.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 113
Temperature: 1.221429
Total energy: -262.026478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.026478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.595204 (E_RNA)
where:
Base-Base interactions energy: -190.452
where: short stacking energy: -79.177
Base-Backbone interact. energy: -1.945
local terms energy: -77.198325
where:
bonds (distance) C4'-P energy: -18.505
bonds (distance) P-C4' energy: -18.058
flat angles C4'-P-C4' energy: -17.500
flat angles P-C4'-P energy: -7.766
tors. eta vs tors. theta energy: -15.369
Dist. restrs. and SS energy: 7.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 113
Temperature: 1.285714
Total energy: -234.701594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.701594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.373786 (E_RNA)
where:
Base-Base interactions energy: -158.255
where: short stacking energy: -55.656
Base-Backbone interact. energy: 0.240
local terms energy: -77.358881
where:
bonds (distance) C4'-P energy: -17.084
bonds (distance) P-C4' energy: -13.291
flat angles C4'-P-C4' energy: -21.214
flat angles P-C4'-P energy: -15.040
tors. eta vs tors. theta energy: -10.732
Dist. restrs. and SS energy: 0.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 113
Temperature: 1.350000
Total energy: -224.884912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.884912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.910419 (E_RNA)
where:
Base-Base interactions energy: -167.546
where: short stacking energy: -55.944
Base-Backbone interact. energy: 0.914
local terms energy: -58.278299
where:
bonds (distance) C4'-P energy: -12.789
bonds (distance) P-C4' energy: -12.601
flat angles C4'-P-C4' energy: -9.820
flat angles P-C4'-P energy: -14.961
tors. eta vs tors. theta energy: -8.107
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 114
Temperature: 0.900000
Total energy: -353.915943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.915943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.947817 (E_RNA)
where:
Base-Base interactions energy: -249.440
where: short stacking energy: -99.507
Base-Backbone interact. energy: 0.224
local terms energy: -104.731225
where:
bonds (distance) C4'-P energy: -21.736
bonds (distance) P-C4' energy: -19.378
flat angles C4'-P-C4' energy: -20.255
flat angles P-C4'-P energy: -17.181
tors. eta vs tors. theta energy: -26.181
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 114
Temperature: 0.964286
Total energy: -321.337507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.337507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.559322 (E_RNA)
where:
Base-Base interactions energy: -230.044
where: short stacking energy: -85.877
Base-Backbone interact. energy: -1.729
local terms energy: -89.786070
where:
bonds (distance) C4'-P energy: -19.541
bonds (distance) P-C4' energy: -18.419
flat angles C4'-P-C4' energy: -21.428
flat angles P-C4'-P energy: -11.166
tors. eta vs tors. theta energy: -19.231
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 114
Temperature: 1.028571
Total energy: -314.267740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.267740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.450189 (E_RNA)
where:
Base-Base interactions energy: -216.498
where: short stacking energy: -86.977
Base-Backbone interact. energy: -0.545
local terms energy: -97.407775
where:
bonds (distance) C4'-P energy: -20.146
bonds (distance) P-C4' energy: -18.158
flat angles C4'-P-C4' energy: -21.476
flat angles P-C4'-P energy: -13.626
tors. eta vs tors. theta energy: -24.001
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 114
Temperature: 1.092857
Total energy: -283.818722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.818722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.879624 (E_RNA)
where:
Base-Base interactions energy: -209.396
where: short stacking energy: -78.617
Base-Backbone interact. energy: -1.998
local terms energy: -72.485859
where:
bonds (distance) C4'-P energy: -15.328
bonds (distance) P-C4' energy: -17.024
flat angles C4'-P-C4' energy: -19.260
flat angles P-C4'-P energy: -8.488
tors. eta vs tors. theta energy: -12.387
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 114
Temperature: 1.157143
Total energy: -270.622051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.622051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.165541 (E_RNA)
where:
Base-Base interactions energy: -204.949
where: short stacking energy: -77.322
Base-Backbone interact. energy: -0.453
local terms energy: -74.763982
where:
bonds (distance) C4'-P energy: -12.635
bonds (distance) P-C4' energy: -15.768
flat angles C4'-P-C4' energy: -14.772
flat angles P-C4'-P energy: -13.044
tors. eta vs tors. theta energy: -18.545
Dist. restrs. and SS energy: 9.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 114
Temperature: 1.221429
Total energy: -239.841528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.841528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.897459 (E_RNA)
where:
Base-Base interactions energy: -165.021
where: short stacking energy: -60.280
Base-Backbone interact. energy: 0.028
local terms energy: -75.904077
where:
bonds (distance) C4'-P energy: -13.121
bonds (distance) P-C4' energy: -18.063
flat angles C4'-P-C4' energy: -19.006
flat angles P-C4'-P energy: -15.043
tors. eta vs tors. theta energy: -10.671
Dist. restrs. and SS energy: 1.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 114
Temperature: 1.285714
Total energy: -229.829686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.829686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.899012 (E_RNA)
where:
Base-Base interactions energy: -166.918
where: short stacking energy: -55.738
Base-Backbone interact. energy: 0.967
local terms energy: -63.948330
where:
bonds (distance) C4'-P energy: -21.122
bonds (distance) P-C4' energy: -18.766
flat angles C4'-P-C4' energy: -11.164
flat angles P-C4'-P energy: -11.145
tors. eta vs tors. theta energy: -1.751
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 114
Temperature: 1.350000
Total energy: -184.030579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.030579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.840126 (E_RNA)
where:
Base-Base interactions energy: -130.326
where: short stacking energy: -49.638
Base-Backbone interact. energy: 0.634
local terms energy: -63.148389
where:
bonds (distance) C4'-P energy: -16.670
bonds (distance) P-C4' energy: -15.762
flat angles C4'-P-C4' energy: -12.901
flat angles P-C4'-P energy: -6.286
tors. eta vs tors. theta energy: -11.529
Dist. restrs. and SS energy: 8.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 115
Temperature: 0.900000
Total energy: -348.239072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.239072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.450330 (E_RNA)
where:
Base-Base interactions energy: -248.988
where: short stacking energy: -95.791
Base-Backbone interact. energy: 0.114
local terms energy: -99.576543
where:
bonds (distance) C4'-P energy: -18.105
bonds (distance) P-C4' energy: -21.636
flat angles C4'-P-C4' energy: -19.284
flat angles P-C4'-P energy: -14.318
tors. eta vs tors. theta energy: -26.233
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 115
Temperature: 0.964286
Total energy: -319.917675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.917675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.917675 (E_RNA)
where:
Base-Base interactions energy: -224.926
where: short stacking energy: -88.142
Base-Backbone interact. energy: -2.540
local terms energy: -92.451877
where:
bonds (distance) C4'-P energy: -16.011
bonds (distance) P-C4' energy: -16.743
flat angles C4'-P-C4' energy: -18.461
flat angles P-C4'-P energy: -14.099
tors. eta vs tors. theta energy: -27.139
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 115
Temperature: 1.028571
Total energy: -333.056132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.056132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.056132 (E_RNA)
where:
Base-Base interactions energy: -246.671
where: short stacking energy: -85.461
Base-Backbone interact. energy: -1.174
local terms energy: -85.210966
where:
bonds (distance) C4'-P energy: -17.962
bonds (distance) P-C4' energy: -21.901
flat angles C4'-P-C4' energy: -12.609
flat angles P-C4'-P energy: -13.564
tors. eta vs tors. theta energy: -19.174
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 115
Temperature: 1.092857
Total energy: -284.616786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.616786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.880171 (E_RNA)
where:
Base-Base interactions energy: -211.622
where: short stacking energy: -78.446
Base-Backbone interact. energy: -0.053
local terms energy: -80.205020
where:
bonds (distance) C4'-P energy: -15.754
bonds (distance) P-C4' energy: -17.722
flat angles C4'-P-C4' energy: -16.392
flat angles P-C4'-P energy: -10.154
tors. eta vs tors. theta energy: -20.183
Dist. restrs. and SS energy: 7.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 115
Temperature: 1.157143
Total energy: -280.127082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.127082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.245132 (E_RNA)
where:
Base-Base interactions energy: -206.114
where: short stacking energy: -73.289
Base-Backbone interact. energy: -1.165
local terms energy: -72.966125
where:
bonds (distance) C4'-P energy: -18.738
bonds (distance) P-C4' energy: -15.198
flat angles C4'-P-C4' energy: -13.798
flat angles P-C4'-P energy: -10.468
tors. eta vs tors. theta energy: -14.764
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 115
Temperature: 1.221429
Total energy: -268.167683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.167683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.325021 (E_RNA)
where:
Base-Base interactions energy: -187.213
where: short stacking energy: -70.998
Base-Backbone interact. energy: -0.447
local terms energy: -80.665429
where:
bonds (distance) C4'-P energy: -17.115
bonds (distance) P-C4' energy: -19.519
flat angles C4'-P-C4' energy: -18.191
flat angles P-C4'-P energy: -11.387
tors. eta vs tors. theta energy: -14.454
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 115
Temperature: 1.285714
Total energy: -235.944811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.944811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.298136 (E_RNA)
where:
Base-Base interactions energy: -163.264
where: short stacking energy: -58.059
Base-Backbone interact. energy: -0.624
local terms energy: -72.410712
where:
bonds (distance) C4'-P energy: -12.483
bonds (distance) P-C4' energy: -18.637
flat angles C4'-P-C4' energy: -20.065
flat angles P-C4'-P energy: -13.238
tors. eta vs tors. theta energy: -7.987
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -186.785806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.785806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.087616 (E_RNA)
where:
Base-Base interactions energy: -120.120
where: short stacking energy: -44.166
Base-Backbone interact. energy: -0.157
local terms energy: -72.810278
where:
bonds (distance) C4'-P energy: -17.461
bonds (distance) P-C4' energy: -18.026
flat angles C4'-P-C4' energy: -17.950
flat angles P-C4'-P energy: -12.029
tors. eta vs tors. theta energy: -7.345
Dist. restrs. and SS energy: 6.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 116
Temperature: 0.900000
Total energy: -350.715199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.715199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.909412 (E_RNA)
where:
Base-Base interactions energy: -248.993
where: short stacking energy: -104.617
Base-Backbone interact. energy: 1.997
local terms energy: -103.912752
where:
bonds (distance) C4'-P energy: -16.602
bonds (distance) P-C4' energy: -18.534
flat angles C4'-P-C4' energy: -25.077
flat angles P-C4'-P energy: -15.756
tors. eta vs tors. theta energy: -27.943
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 116
Temperature: 0.964286
Total energy: -322.523987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.523987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.721284 (E_RNA)
where:
Base-Base interactions energy: -235.479
where: short stacking energy: -90.605
Base-Backbone interact. energy: -0.535
local terms energy: -86.707368
where:
bonds (distance) C4'-P energy: -12.376
bonds (distance) P-C4' energy: -13.748
flat angles C4'-P-C4' energy: -19.652
flat angles P-C4'-P energy: -15.630
tors. eta vs tors. theta energy: -25.301
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 116
Temperature: 1.028571
Total energy: -319.723062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.723062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.329964 (E_RNA)
where:
Base-Base interactions energy: -233.241
where: short stacking energy: -90.276
Base-Backbone interact. energy: 0.402
local terms energy: -87.491022
where:
bonds (distance) C4'-P energy: -17.117
bonds (distance) P-C4' energy: -19.391
flat angles C4'-P-C4' energy: -20.585
flat angles P-C4'-P energy: -12.338
tors. eta vs tors. theta energy: -18.061
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 116
Temperature: 1.092857
Total energy: -273.649844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.649844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.170829 (E_RNA)
where:
Base-Base interactions energy: -202.431
where: short stacking energy: -76.069
Base-Backbone interact. energy: -0.560
local terms energy: -78.180131
where:
bonds (distance) C4'-P energy: -13.857
bonds (distance) P-C4' energy: -17.851
flat angles C4'-P-C4' energy: -16.756
flat angles P-C4'-P energy: -11.190
tors. eta vs tors. theta energy: -18.526
Dist. restrs. and SS energy: 7.521 (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: 4
=====================================
Write number: 116
Temperature: 1.157143
Total energy: -281.309003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.309003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.569520 (E_RNA)
where:
Base-Base interactions energy: -201.472
where: short stacking energy: -74.149
Base-Backbone interact. energy: 0.484
local terms energy: -80.581140
where:
bonds (distance) C4'-P energy: -15.850
bonds (distance) P-C4' energy: -17.656
flat angles C4'-P-C4' energy: -18.448
flat angles P-C4'-P energy: -10.588
tors. eta vs tors. theta energy: -18.039
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 116
Temperature: 1.221429
Total energy: -263.766733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.766733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.220129 (E_RNA)
where:
Base-Base interactions energy: -185.109
where: short stacking energy: -71.575
Base-Backbone interact. energy: -0.241
local terms energy: -78.870053
where:
bonds (distance) C4'-P energy: -12.089
bonds (distance) P-C4' energy: -15.952
flat angles C4'-P-C4' energy: -18.779
flat angles P-C4'-P energy: -12.278
tors. eta vs tors. theta energy: -19.772
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 116
Temperature: 1.285714
Total energy: -189.030668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.030668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.928511 (E_RNA)
where:
Base-Base interactions energy: -126.402
where: short stacking energy: -51.928
Base-Backbone interact. energy: -0.306
local terms energy: -69.220794
where:
bonds (distance) C4'-P energy: -17.088
bonds (distance) P-C4' energy: -18.139
flat angles C4'-P-C4' energy: -17.259
flat angles P-C4'-P energy: -5.739
tors. eta vs tors. theta energy: -10.996
Dist. restrs. and SS energy: 6.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 116
Temperature: 1.350000
Total energy: -236.356711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.356711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.208814 (E_RNA)
where:
Base-Base interactions energy: -163.741
where: short stacking energy: -56.932
Base-Backbone interact. energy: -0.161
local terms energy: -73.306601
where:
bonds (distance) C4'-P energy: -11.886
bonds (distance) P-C4' energy: -20.030
flat angles C4'-P-C4' energy: -16.709
flat angles P-C4'-P energy: -13.097
tors. eta vs tors. theta energy: -11.585
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -337.314915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.314915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.451818 (E_RNA)
where:
Base-Base interactions energy: -235.932
where: short stacking energy: -93.924
Base-Backbone interact. energy: -0.170
local terms energy: -101.349390
where:
bonds (distance) C4'-P energy: -19.885
bonds (distance) P-C4' energy: -22.370
flat angles C4'-P-C4' energy: -21.050
flat angles P-C4'-P energy: -15.583
tors. eta vs tors. theta energy: -22.461
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 117
Temperature: 0.964286
Total energy: -328.216694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.216694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.580192 (E_RNA)
where:
Base-Base interactions energy: -240.249
where: short stacking energy: -91.749
Base-Backbone interact. energy: 0.079
local terms energy: -88.409407
where:
bonds (distance) C4'-P energy: -17.598
bonds (distance) P-C4' energy: -20.952
flat angles C4'-P-C4' energy: -17.342
flat angles P-C4'-P energy: -9.486
tors. eta vs tors. theta energy: -23.032
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 117
Temperature: 1.028571
Total energy: -321.065512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.065512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.610731 (E_RNA)
where:
Base-Base interactions energy: -231.507
where: short stacking energy: -91.039
Base-Backbone interact. energy: 1.081
local terms energy: -91.184523
where:
bonds (distance) C4'-P energy: -16.582
bonds (distance) P-C4' energy: -19.036
flat angles C4'-P-C4' energy: -14.992
flat angles P-C4'-P energy: -15.799
tors. eta vs tors. theta energy: -24.775
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 117
Temperature: 1.092857
Total energy: -277.606137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.606137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.958985 (E_RNA)
where:
Base-Base interactions energy: -195.478
where: short stacking energy: -76.895
Base-Backbone interact. energy: 1.169
local terms energy: -83.650003
where:
bonds (distance) C4'-P energy: -18.420
bonds (distance) P-C4' energy: -17.486
flat angles C4'-P-C4' energy: -17.200
flat angles P-C4'-P energy: -14.356
tors. eta vs tors. theta energy: -16.188
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 117
Temperature: 1.157143
Total energy: -256.340676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.340676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.764167 (E_RNA)
where:
Base-Base interactions energy: -187.475
where: short stacking energy: -78.176
Base-Backbone interact. energy: 1.426
local terms energy: -78.715604
where:
bonds (distance) C4'-P energy: -13.884
bonds (distance) P-C4' energy: -17.795
flat angles C4'-P-C4' energy: -17.331
flat angles P-C4'-P energy: -13.805
tors. eta vs tors. theta energy: -15.900
Dist. restrs. and SS energy: 8.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 117
Temperature: 1.221429
Total energy: -238.934502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.934502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.536013 (E_RNA)
where:
Base-Base interactions energy: -172.890
where: short stacking energy: -63.241
Base-Backbone interact. energy: 0.541
local terms energy: -67.186979
where:
bonds (distance) C4'-P energy: -16.326
bonds (distance) P-C4' energy: -12.465
flat angles C4'-P-C4' energy: -15.987
flat angles P-C4'-P energy: -7.428
tors. eta vs tors. theta energy: -14.981
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 117
Temperature: 1.285714
Total energy: -195.527053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.527053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.204365 (E_RNA)
where:
Base-Base interactions energy: -132.019
where: short stacking energy: -55.727
Base-Backbone interact. energy: 1.618
local terms energy: -67.803416
where:
bonds (distance) C4'-P energy: -14.182
bonds (distance) P-C4' energy: -15.666
flat angles C4'-P-C4' energy: -21.686
flat angles P-C4'-P energy: -7.480
tors. eta vs tors. theta energy: -8.791
Dist. restrs. and SS energy: 2.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 117
Temperature: 1.350000
Total energy: -228.436443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.436443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.558414 (E_RNA)
where:
Base-Base interactions energy: -176.677
where: short stacking energy: -58.364
Base-Backbone interact. energy: -0.314
local terms energy: -51.567002
where:
bonds (distance) C4'-P energy: -12.976
bonds (distance) P-C4' energy: -14.157
flat angles C4'-P-C4' energy: -12.119
flat angles P-C4'-P energy: -6.195
tors. eta vs tors. theta energy: -6.120
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 118
Temperature: 0.900000
Total energy: -335.231845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.231845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.275487 (E_RNA)
where:
Base-Base interactions energy: -250.069
where: short stacking energy: -92.368
Base-Backbone interact. energy: -0.731
local terms energy: -84.475425
where:
bonds (distance) C4'-P energy: -16.794
bonds (distance) P-C4' energy: -19.131
flat angles C4'-P-C4' energy: -17.395
flat angles P-C4'-P energy: -12.345
tors. eta vs tors. theta energy: -18.811
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 118
Temperature: 0.964286
Total energy: -332.305900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.305900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.347347 (E_RNA)
where:
Base-Base interactions energy: -245.394
where: short stacking energy: -92.435
Base-Backbone interact. energy: 1.161
local terms energy: -88.114310
where:
bonds (distance) C4'-P energy: -10.997
bonds (distance) P-C4' energy: -21.961
flat angles C4'-P-C4' energy: -18.567
flat angles P-C4'-P energy: -12.362
tors. eta vs tors. theta energy: -24.226
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 118
Temperature: 1.028571
Total energy: -319.986856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.986856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.014460 (E_RNA)
where:
Base-Base interactions energy: -229.023
where: short stacking energy: -91.254
Base-Backbone interact. energy: -0.476
local terms energy: -90.515457
where:
bonds (distance) C4'-P energy: -13.714
bonds (distance) P-C4' energy: -19.435
flat angles C4'-P-C4' energy: -21.474
flat angles P-C4'-P energy: -14.131
tors. eta vs tors. theta energy: -21.761
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 118
Temperature: 1.092857
Total energy: -283.051523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.051523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.357859 (E_RNA)
where:
Base-Base interactions energy: -206.873
where: short stacking energy: -76.218
Base-Backbone interact. energy: -1.247
local terms energy: -75.237692
where:
bonds (distance) C4'-P energy: -8.132
bonds (distance) P-C4' energy: -20.306
flat angles C4'-P-C4' energy: -15.302
flat angles P-C4'-P energy: -15.487
tors. eta vs tors. theta energy: -16.011
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 118
Temperature: 1.157143
Total energy: -258.334539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.334539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.291827 (E_RNA)
where:
Base-Base interactions energy: -191.833
where: short stacking energy: -72.293
Base-Backbone interact. energy: -1.004
local terms energy: -73.454976
where:
bonds (distance) C4'-P energy: -19.749
bonds (distance) P-C4' energy: -11.501
flat angles C4'-P-C4' energy: -15.270
flat angles P-C4'-P energy: -9.259
tors. eta vs tors. theta energy: -17.676
Dist. restrs. and SS energy: 7.957 (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: 7
=====================================
Write number: 118
Temperature: 1.221429
Total energy: -234.622262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.622262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.781097 (E_RNA)
where:
Base-Base interactions energy: -170.902
where: short stacking energy: -64.385
Base-Backbone interact. energy: -0.584
local terms energy: -63.295279
where:
bonds (distance) C4'-P energy: -9.362
bonds (distance) P-C4' energy: -16.769
flat angles C4'-P-C4' energy: -12.560
flat angles P-C4'-P energy: -14.434
tors. eta vs tors. theta energy: -10.170
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 118
Temperature: 1.285714
Total energy: -223.958869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.958869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.155543 (E_RNA)
where:
Base-Base interactions energy: -160.464
where: short stacking energy: -57.371
Base-Backbone interact. energy: -0.433
local terms energy: -63.258732
where:
bonds (distance) C4'-P energy: -14.134
bonds (distance) P-C4' energy: -19.343
flat angles C4'-P-C4' energy: -17.438
flat angles P-C4'-P energy: -5.155
tors. eta vs tors. theta energy: -7.189
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 118
Temperature: 1.350000
Total energy: -192.975136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.975136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.357953 (E_RNA)
where:
Base-Base interactions energy: -131.043
where: short stacking energy: -48.651
Base-Backbone interact. energy: 1.531
local terms energy: -65.845933
where:
bonds (distance) C4'-P energy: -17.526
bonds (distance) P-C4' energy: -12.628
flat angles C4'-P-C4' energy: -15.327
flat angles P-C4'-P energy: -14.159
tors. eta vs tors. theta energy: -6.207
Dist. restrs. and SS energy: 2.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 119
Temperature: 0.900000
Total energy: -326.110946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.110946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.348769 (E_RNA)
where:
Base-Base interactions energy: -239.857
where: short stacking energy: -89.583
Base-Backbone interact. energy: -0.403
local terms energy: -86.088302
where:
bonds (distance) C4'-P energy: -20.453
bonds (distance) P-C4' energy: -15.927
flat angles C4'-P-C4' energy: -16.513
flat angles P-C4'-P energy: -12.379
tors. eta vs tors. theta energy: -20.816
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 119
Temperature: 0.964286
Total energy: -343.842122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.842122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.943338 (E_RNA)
where:
Base-Base interactions energy: -247.539
where: short stacking energy: -101.360
Base-Backbone interact. energy: 0.250
local terms energy: -96.654421
where:
bonds (distance) C4'-P energy: -16.970
bonds (distance) P-C4' energy: -20.554
flat angles C4'-P-C4' energy: -20.906
flat angles P-C4'-P energy: -14.685
tors. eta vs tors. theta energy: -23.539
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 119
Temperature: 1.028571
Total energy: -319.949843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.949843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.356625 (E_RNA)
where:
Base-Base interactions energy: -228.457
where: short stacking energy: -90.916
Base-Backbone interact. energy: -0.584
local terms energy: -91.316525
where:
bonds (distance) C4'-P energy: -19.604
bonds (distance) P-C4' energy: -22.278
flat angles C4'-P-C4' energy: -18.010
flat angles P-C4'-P energy: -10.938
tors. eta vs tors. theta energy: -20.486
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 119
Temperature: 1.092857
Total energy: -286.101200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.101200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.220352 (E_RNA)
where:
Base-Base interactions energy: -207.463
where: short stacking energy: -75.922
Base-Backbone interact. energy: -0.570
local terms energy: -78.187206
where:
bonds (distance) C4'-P energy: -17.679
bonds (distance) P-C4' energy: -17.091
flat angles C4'-P-C4' energy: -15.087
flat angles P-C4'-P energy: -12.606
tors. eta vs tors. theta energy: -15.724
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 119
Temperature: 1.157143
Total energy: -241.326019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.326019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.135227 (E_RNA)
where:
Base-Base interactions energy: -170.426
where: short stacking energy: -61.789
Base-Backbone interact. energy: -0.648
local terms energy: -76.062117
where:
bonds (distance) C4'-P energy: -19.017
bonds (distance) P-C4' energy: -19.113
flat angles C4'-P-C4' energy: -13.931
flat angles P-C4'-P energy: -11.562
tors. eta vs tors. theta energy: -12.439
Dist. restrs. and SS energy: 5.809 (S_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: 119
Temperature: 1.221429
Total energy: -262.114149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.114149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.824067 (E_RNA)
where:
Base-Base interactions energy: -188.279
where: short stacking energy: -82.105
Base-Backbone interact. energy: 2.931
local terms energy: -77.475757
where:
bonds (distance) C4'-P energy: -13.558
bonds (distance) P-C4' energy: -15.893
flat angles C4'-P-C4' energy: -19.731
flat angles P-C4'-P energy: -11.943
tors. eta vs tors. theta energy: -16.351
Dist. restrs. and SS energy: 0.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 119
Temperature: 1.285714
Total energy: -230.708879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.708879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.000763 (E_RNA)
where:
Base-Base interactions energy: -170.719
where: short stacking energy: -57.820
Base-Backbone interact. energy: 1.139
local terms energy: -61.421458
where:
bonds (distance) C4'-P energy: -11.025
bonds (distance) P-C4' energy: -20.306
flat angles C4'-P-C4' energy: -14.249
flat angles P-C4'-P energy: -10.115
tors. eta vs tors. theta energy: -5.726
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 119
Temperature: 1.350000
Total energy: -185.398182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.398182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.552126 (E_RNA)
where:
Base-Base interactions energy: -123.725
where: short stacking energy: -56.960
Base-Backbone interact. energy: -0.808
local terms energy: -71.019423
where:
bonds (distance) C4'-P energy: -18.540
bonds (distance) P-C4' energy: -15.722
flat angles C4'-P-C4' energy: -18.860
flat angles P-C4'-P energy: -8.969
tors. eta vs tors. theta energy: -8.927
Dist. restrs. and SS energy: 10.154 (S_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: 120
Temperature: 0.900000
Total energy: -330.853759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.853759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.885019 (E_RNA)
where:
Base-Base interactions energy: -237.330
where: short stacking energy: -93.317
Base-Backbone interact. energy: -0.349
local terms energy: -93.206485
where:
bonds (distance) C4'-P energy: -16.197
bonds (distance) P-C4' energy: -22.634
flat angles C4'-P-C4' energy: -21.078
flat angles P-C4'-P energy: -10.432
tors. eta vs tors. theta energy: -22.864
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 120
Temperature: 0.964286
Total energy: -332.461080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.461080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.736818 (E_RNA)
where:
Base-Base interactions energy: -233.104
where: short stacking energy: -89.372
Base-Backbone interact. energy: 1.677
local terms energy: -101.310126
where:
bonds (distance) C4'-P energy: -17.970
bonds (distance) P-C4' energy: -18.809
flat angles C4'-P-C4' energy: -21.259
flat angles P-C4'-P energy: -16.986
tors. eta vs tors. theta energy: -26.285
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 120
Temperature: 1.028571
Total energy: -316.388045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.388045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.438443 (E_RNA)
where:
Base-Base interactions energy: -236.626
where: short stacking energy: -87.146
Base-Backbone interact. energy: -1.028
local terms energy: -78.784184
where:
bonds (distance) C4'-P energy: -13.979
bonds (distance) P-C4' energy: -17.610
flat angles C4'-P-C4' energy: -13.894
flat angles P-C4'-P energy: -16.816
tors. eta vs tors. theta energy: -16.486
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 120
Temperature: 1.092857
Total energy: -289.499530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.499530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.569768 (E_RNA)
where:
Base-Base interactions energy: -202.410
where: short stacking energy: -74.819
Base-Backbone interact. energy: -1.339
local terms energy: -85.821281
where:
bonds (distance) C4'-P energy: -18.415
bonds (distance) P-C4' energy: -19.703
flat angles C4'-P-C4' energy: -17.646
flat angles P-C4'-P energy: -16.356
tors. eta vs tors. theta energy: -13.702
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 120
Temperature: 1.157143
Total energy: -262.453985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.453985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.763238 (E_RNA)
where:
Base-Base interactions energy: -191.637
where: short stacking energy: -71.153
Base-Backbone interact. energy: 2.740
local terms energy: -73.865712
where:
bonds (distance) C4'-P energy: -15.862
bonds (distance) P-C4' energy: -15.758
flat angles C4'-P-C4' energy: -18.378
flat angles P-C4'-P energy: -10.576
tors. eta vs tors. theta energy: -13.293
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 120
Temperature: 1.221429
Total energy: -220.643747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.643747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.672778 (E_RNA)
where:
Base-Base interactions energy: -165.582
where: short stacking energy: -69.426
Base-Backbone interact. energy: -0.573
local terms energy: -62.518568
where:
bonds (distance) C4'-P energy: -18.196
bonds (distance) P-C4' energy: -7.682
flat angles C4'-P-C4' energy: -16.119
flat angles P-C4'-P energy: -12.772
tors. eta vs tors. theta energy: -7.750
Dist. restrs. and SS energy: 8.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 120
Temperature: 1.285714
Total energy: -237.885980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.885980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.924264 (E_RNA)
where:
Base-Base interactions energy: -163.693
where: short stacking energy: -65.164
Base-Backbone interact. energy: -0.371
local terms energy: -74.859836
where:
bonds (distance) C4'-P energy: -17.692
bonds (distance) P-C4' energy: -22.636
flat angles C4'-P-C4' energy: -12.168
flat angles P-C4'-P energy: -11.339
tors. eta vs tors. theta energy: -11.025
Dist. restrs. and SS energy: 1.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -190.712898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.712898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.926220 (E_RNA)
where:
Base-Base interactions energy: -127.400
where: short stacking energy: -47.943
Base-Backbone interact. energy: -1.013
local terms energy: -70.513317
where:
bonds (distance) C4'-P energy: -12.794
bonds (distance) P-C4' energy: -20.652
flat angles C4'-P-C4' energy: -15.622
flat angles P-C4'-P energy: -14.051
tors. eta vs tors. theta energy: -7.394
Dist. restrs. and SS energy: 8.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -322.757962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.757962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.776818 (E_RNA)
where:
Base-Base interactions energy: -232.534
where: short stacking energy: -87.107
Base-Backbone interact. energy: -0.674
local terms energy: -89.568795
where:
bonds (distance) C4'-P energy: -16.739
bonds (distance) P-C4' energy: -22.903
flat angles C4'-P-C4' energy: -15.077
flat angles P-C4'-P energy: -14.573
tors. eta vs tors. theta energy: -20.278
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 121
Temperature: 0.964286
Total energy: -351.104878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.104878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.142756 (E_RNA)
where:
Base-Base interactions energy: -251.226
where: short stacking energy: -94.045
Base-Backbone interact. energy: 0.871
local terms energy: -100.787807
where:
bonds (distance) C4'-P energy: -18.486
bonds (distance) P-C4' energy: -21.130
flat angles C4'-P-C4' energy: -23.258
flat angles P-C4'-P energy: -11.259
tors. eta vs tors. theta energy: -26.656
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 121
Temperature: 1.028571
Total energy: -304.431361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.431361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.574669 (E_RNA)
where:
Base-Base interactions energy: -224.590
where: short stacking energy: -76.496
Base-Backbone interact. energy: 0.519
local terms energy: -80.503443
where:
bonds (distance) C4'-P energy: -22.502
bonds (distance) P-C4' energy: -17.144
flat angles C4'-P-C4' energy: -11.819
flat angles P-C4'-P energy: -9.590
tors. eta vs tors. theta energy: -19.448
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 121
Temperature: 1.092857
Total energy: -258.762265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.762265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.214673 (E_RNA)
where:
Base-Base interactions energy: -169.744
where: short stacking energy: -67.138
Base-Backbone interact. energy: -0.122
local terms energy: -89.348532
where:
bonds (distance) C4'-P energy: -20.091
bonds (distance) P-C4' energy: -18.736
flat angles C4'-P-C4' energy: -22.764
flat angles P-C4'-P energy: -14.432
tors. eta vs tors. theta energy: -13.324
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 121
Temperature: 1.157143
Total energy: -262.644208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.644208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.845812 (E_RNA)
where:
Base-Base interactions energy: -186.250
where: short stacking energy: -62.491
Base-Backbone interact. energy: 1.048
local terms energy: -77.643956
where:
bonds (distance) C4'-P energy: -11.675
bonds (distance) P-C4' energy: -20.143
flat angles C4'-P-C4' energy: -16.778
flat angles P-C4'-P energy: -17.622
tors. eta vs tors. theta energy: -11.426
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 121
Temperature: 1.221429
Total energy: -245.783613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.783613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.884959 (E_RNA)
where:
Base-Base interactions energy: -183.371
where: short stacking energy: -73.448
Base-Backbone interact. energy: -0.724
local terms energy: -61.789799
where:
bonds (distance) C4'-P energy: -15.058
bonds (distance) P-C4' energy: -8.745
flat angles C4'-P-C4' energy: -19.008
flat angles P-C4'-P energy: -10.872
tors. eta vs tors. theta energy: -8.107
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 121
Temperature: 1.285714
Total energy: -219.375491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.375491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.703324 (E_RNA)
where:
Base-Base interactions energy: -155.741
where: short stacking energy: -58.297
Base-Backbone interact. energy: 0.654
local terms energy: -70.616064
where:
bonds (distance) C4'-P energy: -16.887
bonds (distance) P-C4' energy: -18.810
flat angles C4'-P-C4' energy: -16.789
flat angles P-C4'-P energy: -12.761
tors. eta vs tors. theta energy: -5.369
Dist. restrs. and SS energy: 6.328 (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: 121
Temperature: 1.350000
Total energy: -174.478350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.478350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.935185 (E_RNA)
where:
Base-Base interactions energy: -123.716
where: short stacking energy: -44.986
Base-Backbone interact. energy: -0.627
local terms energy: -56.591798
where:
bonds (distance) C4'-P energy: -11.046
bonds (distance) P-C4' energy: -16.467
flat angles C4'-P-C4' energy: -16.127
flat angles P-C4'-P energy: -6.882
tors. eta vs tors. theta energy: -6.070
Dist. restrs. and SS energy: 6.457 (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: 2
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -326.806236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.806236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.971481 (E_RNA)
where:
Base-Base interactions energy: -239.571
where: short stacking energy: -93.781
Base-Backbone interact. energy: -0.777
local terms energy: -86.623230
where:
bonds (distance) C4'-P energy: -18.363
bonds (distance) P-C4' energy: -19.027
flat angles C4'-P-C4' energy: -18.264
flat angles P-C4'-P energy: -11.677
tors. eta vs tors. theta energy: -19.292
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 122
Temperature: 0.964286
Total energy: -324.647369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.647369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.699559 (E_RNA)
where:
Base-Base interactions energy: -232.222
where: short stacking energy: -89.168
Base-Backbone interact. energy: 3.078
local terms energy: -95.555285
where:
bonds (distance) C4'-P energy: -15.802
bonds (distance) P-C4' energy: -19.207
flat angles C4'-P-C4' energy: -19.468
flat angles P-C4'-P energy: -18.057
tors. eta vs tors. theta energy: -23.022
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 122
Temperature: 1.028571
Total energy: -308.474844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.474844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.489133 (E_RNA)
where:
Base-Base interactions energy: -226.072
where: short stacking energy: -80.894
Base-Backbone interact. energy: 1.564
local terms energy: -83.981761
where:
bonds (distance) C4'-P energy: -16.197
bonds (distance) P-C4' energy: -15.529
flat angles C4'-P-C4' energy: -15.618
flat angles P-C4'-P energy: -17.030
tors. eta vs tors. theta energy: -19.609
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 122
Temperature: 1.092857
Total energy: -258.097227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.097227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.659148 (E_RNA)
where:
Base-Base interactions energy: -181.321
where: short stacking energy: -74.735
Base-Backbone interact. energy: -0.168
local terms energy: -77.170198
where:
bonds (distance) C4'-P energy: -17.952
bonds (distance) P-C4' energy: -16.016
flat angles C4'-P-C4' energy: -16.467
flat angles P-C4'-P energy: -11.297
tors. eta vs tors. theta energy: -15.437
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 122
Temperature: 1.157143
Total energy: -256.716072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.716072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.822866 (E_RNA)
where:
Base-Base interactions energy: -177.328
where: short stacking energy: -69.779
Base-Backbone interact. energy: -0.251
local terms energy: -79.244157
where:
bonds (distance) C4'-P energy: -18.070
bonds (distance) P-C4' energy: -20.440
flat angles C4'-P-C4' energy: -17.021
flat angles P-C4'-P energy: -14.014
tors. eta vs tors. theta energy: -9.700
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 122
Temperature: 1.221429
Total energy: -253.482087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.482087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.863008 (E_RNA)
where:
Base-Base interactions energy: -183.928
where: short stacking energy: -59.628
Base-Backbone interact. energy: -0.727
local terms energy: -69.208289
where:
bonds (distance) C4'-P energy: -13.122
bonds (distance) P-C4' energy: -18.083
flat angles C4'-P-C4' energy: -14.640
flat angles P-C4'-P energy: -8.828
tors. eta vs tors. theta energy: -14.536
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 122
Temperature: 1.285714
Total energy: -216.096271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.096271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.345891 (E_RNA)
where:
Base-Base interactions energy: -160.140
where: short stacking energy: -64.308
Base-Backbone interact. energy: -0.299
local terms energy: -60.907188
where:
bonds (distance) C4'-P energy: -18.780
bonds (distance) P-C4' energy: -12.431
flat angles C4'-P-C4' energy: -13.823
flat angles P-C4'-P energy: -6.973
tors. eta vs tors. theta energy: -8.900
Dist. restrs. and SS energy: 5.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 122
Temperature: 1.350000
Total energy: -154.140900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.140900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.114082 (E_RNA)
where:
Base-Base interactions energy: -104.491
where: short stacking energy: -38.691
Base-Backbone interact. energy: 0.756
local terms energy: -63.379224
where:
bonds (distance) C4'-P energy: -19.227
bonds (distance) P-C4' energy: -17.728
flat angles C4'-P-C4' energy: -11.857
flat angles P-C4'-P energy: -11.166
tors. eta vs tors. theta energy: -3.401
Dist. restrs. and SS energy: 12.973 (S_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: 123
Temperature: 0.900000
Total energy: -319.719945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.719945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.796052 (E_RNA)
where:
Base-Base interactions energy: -235.870
where: short stacking energy: -86.705
Base-Backbone interact. energy: -0.969
local terms energy: -82.957638
where:
bonds (distance) C4'-P energy: -18.784
bonds (distance) P-C4' energy: -19.195
flat angles C4'-P-C4' energy: -17.769
flat angles P-C4'-P energy: -8.474
tors. eta vs tors. theta energy: -18.736
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 123
Temperature: 0.964286
Total energy: -324.470030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.470030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.487380 (E_RNA)
where:
Base-Base interactions energy: -239.528
where: short stacking energy: -90.202
Base-Backbone interact. energy: -0.025
local terms energy: -84.934117
where:
bonds (distance) C4'-P energy: -16.697
bonds (distance) P-C4' energy: -14.611
flat angles C4'-P-C4' energy: -16.297
flat angles P-C4'-P energy: -13.992
tors. eta vs tors. theta energy: -23.337
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 123
Temperature: 1.028571
Total energy: -311.076362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.076362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.336712 (E_RNA)
where:
Base-Base interactions energy: -219.953
where: short stacking energy: -80.732
Base-Backbone interact. energy: -0.779
local terms energy: -90.604771
where:
bonds (distance) C4'-P energy: -19.323
bonds (distance) P-C4' energy: -20.102
flat angles C4'-P-C4' energy: -16.514
flat angles P-C4'-P energy: -12.927
tors. eta vs tors. theta energy: -21.739
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 123
Temperature: 1.092857
Total energy: -250.899401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.899401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.059893 (E_RNA)
where:
Base-Base interactions energy: -176.748
where: short stacking energy: -63.398
Base-Backbone interact. energy: -1.449
local terms energy: -72.863092
where:
bonds (distance) C4'-P energy: -15.863
bonds (distance) P-C4' energy: -17.496
flat angles C4'-P-C4' energy: -18.813
flat angles P-C4'-P energy: -13.789
tors. eta vs tors. theta energy: -6.902
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 123
Temperature: 1.157143
Total energy: -257.690517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.690517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.368722 (E_RNA)
where:
Base-Base interactions energy: -181.906
where: short stacking energy: -77.723
Base-Backbone interact. energy: 0.584
local terms energy: -78.047304
where:
bonds (distance) C4'-P energy: -19.322
bonds (distance) P-C4' energy: -13.169
flat angles C4'-P-C4' energy: -10.017
flat angles P-C4'-P energy: -14.592
tors. eta vs tors. theta energy: -20.947
Dist. restrs. and SS energy: 1.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 123
Temperature: 1.221429
Total energy: -255.643349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.643349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.078284 (E_RNA)
where:
Base-Base interactions energy: -181.745
where: short stacking energy: -60.789
Base-Backbone interact. energy: -1.732
local terms energy: -72.601476
where:
bonds (distance) C4'-P energy: -14.739
bonds (distance) P-C4' energy: -22.768
flat angles C4'-P-C4' energy: -15.723
flat angles P-C4'-P energy: -6.883
tors. eta vs tors. theta energy: -12.488
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 123
Temperature: 1.285714
Total energy: -200.418349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.418349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.595847 (E_RNA)
where:
Base-Base interactions energy: -143.662
where: short stacking energy: -63.043
Base-Backbone interact. energy: -1.808
local terms energy: -64.125943
where:
bonds (distance) C4'-P energy: -16.543
bonds (distance) P-C4' energy: -13.525
flat angles C4'-P-C4' energy: -5.786
flat angles P-C4'-P energy: -9.824
tors. eta vs tors. theta energy: -18.448
Dist. restrs. and SS energy: 9.177 (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: 123
Temperature: 1.350000
Total energy: -176.851637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.851637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.329773 (E_RNA)
where:
Base-Base interactions energy: -114.218
where: short stacking energy: -42.728
Base-Backbone interact. energy: -0.669
local terms energy: -68.442509
where:
bonds (distance) C4'-P energy: -18.019
bonds (distance) P-C4' energy: -19.495
flat angles C4'-P-C4' energy: -15.865
flat angles P-C4'-P energy: -11.755
tors. eta vs tors. theta energy: -3.308
Dist. restrs. and SS energy: 6.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 124
Temperature: 0.900000
Total energy: -332.006283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.006283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.160748 (E_RNA)
where:
Base-Base interactions energy: -232.883
where: short stacking energy: -89.740
Base-Backbone interact. energy: -0.104
local terms energy: -99.174007
where:
bonds (distance) C4'-P energy: -20.491
bonds (distance) P-C4' energy: -16.493
flat angles C4'-P-C4' energy: -21.599
flat angles P-C4'-P energy: -15.732
tors. eta vs tors. theta energy: -24.860
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 124
Temperature: 0.964286
Total energy: -325.179595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.179595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.206491 (E_RNA)
where:
Base-Base interactions energy: -240.052
where: short stacking energy: -84.662
Base-Backbone interact. energy: -0.931
local terms energy: -84.224046
where:
bonds (distance) C4'-P energy: -22.096
bonds (distance) P-C4' energy: -17.996
flat angles C4'-P-C4' energy: -19.409
flat angles P-C4'-P energy: -3.642
tors. eta vs tors. theta energy: -21.082
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 124
Temperature: 1.028571
Total energy: -325.672542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.672542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.745887 (E_RNA)
where:
Base-Base interactions energy: -236.454
where: short stacking energy: -94.464
Base-Backbone interact. energy: -0.557
local terms energy: -88.734567
where:
bonds (distance) C4'-P energy: -18.176
bonds (distance) P-C4' energy: -16.598
flat angles C4'-P-C4' energy: -22.393
flat angles P-C4'-P energy: -9.626
tors. eta vs tors. theta energy: -21.940
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 124
Temperature: 1.092857
Total energy: -236.422294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.422294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.514970 (E_RNA)
where:
Base-Base interactions energy: -167.855
where: short stacking energy: -58.782
Base-Backbone interact. energy: -0.630
local terms energy: -68.029627
where:
bonds (distance) C4'-P energy: -15.726
bonds (distance) P-C4' energy: -18.412
flat angles C4'-P-C4' energy: -17.663
flat angles P-C4'-P energy: -11.042
tors. eta vs tors. theta energy: -5.186
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 124
Temperature: 1.157143
Total energy: -259.785343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.785343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.918969 (E_RNA)
where:
Base-Base interactions energy: -187.284
where: short stacking energy: -78.788
Base-Backbone interact. energy: 2.628
local terms energy: -77.263356
where:
bonds (distance) C4'-P energy: -15.332
bonds (distance) P-C4' energy: -17.168
flat angles C4'-P-C4' energy: -15.405
flat angles P-C4'-P energy: -13.284
tors. eta vs tors. theta energy: -16.074
Dist. restrs. and SS energy: 2.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 124
Temperature: 1.221429
Total energy: -243.829038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.829038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.881616 (E_RNA)
where:
Base-Base interactions energy: -181.194
where: short stacking energy: -60.371
Base-Backbone interact. energy: -1.009
local terms energy: -61.678653
where:
bonds (distance) C4'-P energy: -7.929
bonds (distance) P-C4' energy: -21.158
flat angles C4'-P-C4' energy: -14.990
flat angles P-C4'-P energy: -9.697
tors. eta vs tors. theta energy: -7.905
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 124
Temperature: 1.285714
Total energy: -185.870040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.870040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.215786 (E_RNA)
where:
Base-Base interactions energy: -136.257
where: short stacking energy: -43.503
Base-Backbone interact. energy: -0.526
local terms energy: -55.432770
where:
bonds (distance) C4'-P energy: -20.865
bonds (distance) P-C4' energy: -10.788
flat angles C4'-P-C4' energy: -7.866
flat angles P-C4'-P energy: -8.697
tors. eta vs tors. theta energy: -7.216
Dist. restrs. and SS energy: 6.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -168.496703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.496703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.877858 (E_RNA)
where:
Base-Base interactions energy: -121.513
where: short stacking energy: -46.255
Base-Backbone interact. energy: 0.747
local terms energy: -54.111882
where:
bonds (distance) C4'-P energy: -9.787
bonds (distance) P-C4' energy: -13.217
flat angles C4'-P-C4' energy: -17.919
flat angles P-C4'-P energy: -8.634
tors. eta vs tors. theta energy: -4.556
Dist. restrs. and SS energy: 6.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 125
Temperature: 0.900000
Total energy: -333.454353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.454353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.465369 (E_RNA)
where:
Base-Base interactions energy: -236.584
where: short stacking energy: -91.156
Base-Backbone interact. energy: -0.537
local terms energy: -96.343612
where:
bonds (distance) C4'-P energy: -19.878
bonds (distance) P-C4' energy: -19.450
flat angles C4'-P-C4' energy: -20.229
flat angles P-C4'-P energy: -13.509
tors. eta vs tors. theta energy: -23.277
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 125
Temperature: 0.964286
Total energy: -323.524309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.524309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.711590 (E_RNA)
where:
Base-Base interactions energy: -239.569
where: short stacking energy: -94.745
Base-Backbone interact. energy: -0.143
local terms energy: -83.999494
where:
bonds (distance) C4'-P energy: -12.267
bonds (distance) P-C4' energy: -17.428
flat angles C4'-P-C4' energy: -14.008
flat angles P-C4'-P energy: -13.289
tors. eta vs tors. theta energy: -27.008
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 125
Temperature: 1.028571
Total energy: -316.625575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.625575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.675290 (E_RNA)
where:
Base-Base interactions energy: -236.636
where: short stacking energy: -83.285
Base-Backbone interact. energy: -0.784
local terms energy: -79.255241
where:
bonds (distance) C4'-P energy: -19.112
bonds (distance) P-C4' energy: -13.277
flat angles C4'-P-C4' energy: -17.719
flat angles P-C4'-P energy: -9.339
tors. eta vs tors. theta energy: -19.808
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 125
Temperature: 1.092857
Total energy: -275.890051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.890051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.199248 (E_RNA)
where:
Base-Base interactions energy: -191.026
where: short stacking energy: -75.319
Base-Backbone interact. energy: 0.044
local terms energy: -85.216543
where:
bonds (distance) C4'-P energy: -16.714
bonds (distance) P-C4' energy: -16.401
flat angles C4'-P-C4' energy: -17.667
flat angles P-C4'-P energy: -16.344
tors. eta vs tors. theta energy: -18.091
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 125
Temperature: 1.157143
Total energy: -258.461507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.461507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.937839 (E_RNA)
where:
Base-Base interactions energy: -181.389
where: short stacking energy: -64.469
Base-Backbone interact. energy: -0.231
local terms energy: -77.317399
where:
bonds (distance) C4'-P energy: -16.086
bonds (distance) P-C4' energy: -18.632
flat angles C4'-P-C4' energy: -17.024
flat angles P-C4'-P energy: -11.916
tors. eta vs tors. theta energy: -13.659
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 125
Temperature: 1.221429
Total energy: -259.352643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.352643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.469888 (E_RNA)
where:
Base-Base interactions energy: -196.599
where: short stacking energy: -61.834
Base-Backbone interact. energy: -1.263
local terms energy: -61.607029
where:
bonds (distance) C4'-P energy: -10.860
bonds (distance) P-C4' energy: -8.872
flat angles C4'-P-C4' energy: -17.794
flat angles P-C4'-P energy: -12.184
tors. eta vs tors. theta energy: -11.896
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 125
Temperature: 1.285714
Total energy: -204.077088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.077088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.025576 (E_RNA)
where:
Base-Base interactions energy: -133.620
where: short stacking energy: -50.800
Base-Backbone interact. energy: -0.868
local terms energy: -78.537642
where:
bonds (distance) C4'-P energy: -16.840
bonds (distance) P-C4' energy: -21.263
flat angles C4'-P-C4' energy: -15.614
flat angles P-C4'-P energy: -8.615
tors. eta vs tors. theta energy: -16.205
Dist. restrs. and SS energy: 8.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 125
Temperature: 1.350000
Total energy: -201.148458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.148458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.117839 (E_RNA)
where:
Base-Base interactions energy: -138.716
where: short stacking energy: -57.687
Base-Backbone interact. energy: -0.910
local terms energy: -67.492077
where:
bonds (distance) C4'-P energy: -10.717
bonds (distance) P-C4' energy: -20.175
flat angles C4'-P-C4' energy: -15.660
flat angles P-C4'-P energy: -9.138
tors. eta vs tors. theta energy: -11.802
Dist. restrs. and SS energy: 5.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -339.420884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.420884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.429907 (E_RNA)
where:
Base-Base interactions energy: -242.402
where: short stacking energy: -95.261
Base-Backbone interact. energy: 0.431
local terms energy: -97.458789
where:
bonds (distance) C4'-P energy: -18.676
bonds (distance) P-C4' energy: -16.771
flat angles C4'-P-C4' energy: -23.139
flat angles P-C4'-P energy: -13.843
tors. eta vs tors. theta energy: -25.029
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 126
Temperature: 0.964286
Total energy: -334.159271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.159271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.292421 (E_RNA)
where:
Base-Base interactions energy: -239.580
where: short stacking energy: -97.310
Base-Backbone interact. energy: -1.126
local terms energy: -93.585975
where:
bonds (distance) C4'-P energy: -20.394
bonds (distance) P-C4' energy: -20.142
flat angles C4'-P-C4' energy: -15.123
flat angles P-C4'-P energy: -14.870
tors. eta vs tors. theta energy: -23.057
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 126
Temperature: 1.028571
Total energy: -310.518813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.518813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.649500 (E_RNA)
where:
Base-Base interactions energy: -230.152
where: short stacking energy: -86.900
Base-Backbone interact. energy: -1.430
local terms energy: -79.067846
where:
bonds (distance) C4'-P energy: -17.651
bonds (distance) P-C4' energy: -19.914
flat angles C4'-P-C4' energy: -19.512
flat angles P-C4'-P energy: -7.375
tors. eta vs tors. theta energy: -14.617
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 126
Temperature: 1.092857
Total energy: -273.963088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.963088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.016455 (E_RNA)
where:
Base-Base interactions energy: -199.630
where: short stacking energy: -73.296
Base-Backbone interact. energy: -0.539
local terms energy: -73.847897
where:
bonds (distance) C4'-P energy: -16.892
bonds (distance) P-C4' energy: -20.439
flat angles C4'-P-C4' energy: -11.030
flat angles P-C4'-P energy: -12.073
tors. eta vs tors. theta energy: -13.414
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 126
Temperature: 1.157143
Total energy: -265.698351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.698351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.698351 (E_RNA)
where:
Base-Base interactions energy: -185.807
where: short stacking energy: -57.479
Base-Backbone interact. energy: -1.068
local terms energy: -78.823360
where:
bonds (distance) C4'-P energy: -14.123
bonds (distance) P-C4' energy: -19.899
flat angles C4'-P-C4' energy: -18.447
flat angles P-C4'-P energy: -16.289
tors. eta vs tors. theta energy: -10.065
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 126
Temperature: 1.221429
Total energy: -257.475376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.475376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.563387 (E_RNA)
where:
Base-Base interactions energy: -183.316
where: short stacking energy: -67.180
Base-Backbone interact. energy: 1.330
local terms energy: -75.576487
where:
bonds (distance) C4'-P energy: -18.854
bonds (distance) P-C4' energy: -19.408
flat angles C4'-P-C4' energy: -10.723
flat angles P-C4'-P energy: -13.978
tors. eta vs tors. theta energy: -12.613
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 126
Temperature: 1.285714
Total energy: -203.087182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.087182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.618739 (E_RNA)
where:
Base-Base interactions energy: -138.150
where: short stacking energy: -52.183
Base-Backbone interact. energy: -0.028
local terms energy: -68.441185
where:
bonds (distance) C4'-P energy: -15.435
bonds (distance) P-C4' energy: -18.731
flat angles C4'-P-C4' energy: -17.808
flat angles P-C4'-P energy: -7.672
tors. eta vs tors. theta energy: -8.797
Dist. restrs. and SS energy: 3.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 126
Temperature: 1.350000
Total energy: -201.893364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.893364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.965489 (E_RNA)
where:
Base-Base interactions energy: -139.883
where: short stacking energy: -52.344
Base-Backbone interact. energy: 0.040
local terms energy: -72.121963
where:
bonds (distance) C4'-P energy: -13.171
bonds (distance) P-C4' energy: -20.495
flat angles C4'-P-C4' energy: -14.247
flat angles P-C4'-P energy: -12.946
tors. eta vs tors. theta energy: -11.263
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: 1, replica: 5
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -331.047429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.047429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.264083 (E_RNA)
where:
Base-Base interactions energy: -241.248
where: short stacking energy: -89.176
Base-Backbone interact. energy: 0.111
local terms energy: -90.127311
where:
bonds (distance) C4'-P energy: -18.457
bonds (distance) P-C4' energy: -17.680
flat angles C4'-P-C4' energy: -16.984
flat angles P-C4'-P energy: -15.528
tors. eta vs tors. theta energy: -21.478
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 127
Temperature: 0.964286
Total energy: -328.175944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.175944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.302220 (E_RNA)
where:
Base-Base interactions energy: -239.399
where: short stacking energy: -98.419
Base-Backbone interact. energy: 0.735
local terms energy: -89.638000
where:
bonds (distance) C4'-P energy: -17.504
bonds (distance) P-C4' energy: -16.430
flat angles C4'-P-C4' energy: -17.986
flat angles P-C4'-P energy: -13.970
tors. eta vs tors. theta energy: -23.748
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 127
Temperature: 1.028571
Total energy: -313.483245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.483245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.626377 (E_RNA)
where:
Base-Base interactions energy: -230.878
where: short stacking energy: -88.872
Base-Backbone interact. energy: -0.811
local terms energy: -81.936983
where:
bonds (distance) C4'-P energy: -19.869
bonds (distance) P-C4' energy: -19.202
flat angles C4'-P-C4' energy: -21.040
flat angles P-C4'-P energy: -6.536
tors. eta vs tors. theta energy: -15.289
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 127
Temperature: 1.092857
Total energy: -277.393895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.393895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.393895 (E_RNA)
where:
Base-Base interactions energy: -204.022
where: short stacking energy: -69.905
Base-Backbone interact. energy: -1.111
local terms energy: -72.260766
where:
bonds (distance) C4'-P energy: -16.368
bonds (distance) P-C4' energy: -16.741
flat angles C4'-P-C4' energy: -13.394
flat angles P-C4'-P energy: -13.606
tors. eta vs tors. theta energy: -12.152
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 127
Temperature: 1.157143
Total energy: -282.685355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.685355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.804649 (E_RNA)
where:
Base-Base interactions energy: -201.916
where: short stacking energy: -77.893
Base-Backbone interact. energy: -0.096
local terms energy: -80.793139
where:
bonds (distance) C4'-P energy: -19.679
bonds (distance) P-C4' energy: -17.331
flat angles C4'-P-C4' energy: -14.444
flat angles P-C4'-P energy: -12.619
tors. eta vs tors. theta energy: -16.721
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 127
Temperature: 1.221429
Total energy: -257.479050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.479050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.779078 (E_RNA)
where:
Base-Base interactions energy: -177.080
where: short stacking energy: -62.861
Base-Backbone interact. energy: -0.279
local terms energy: -80.419960
where:
bonds (distance) C4'-P energy: -18.798
bonds (distance) P-C4' energy: -17.538
flat angles C4'-P-C4' energy: -13.614
flat angles P-C4'-P energy: -14.209
tors. eta vs tors. theta energy: -16.260
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 127
Temperature: 1.285714
Total energy: -193.488676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.488676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.418897 (E_RNA)
where:
Base-Base interactions energy: -133.456
where: short stacking energy: -47.859
Base-Backbone interact. energy: 0.005
local terms energy: -62.967941
where:
bonds (distance) C4'-P energy: -12.127
bonds (distance) P-C4' energy: -19.035
flat angles C4'-P-C4' energy: -12.636
flat angles P-C4'-P energy: -10.851
tors. eta vs tors. theta energy: -8.319
Dist. restrs. and SS energy: 2.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 127
Temperature: 1.350000
Total energy: -205.158506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.158506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.291684 (E_RNA)
where:
Base-Base interactions energy: -135.793
where: short stacking energy: -53.480
Base-Backbone interact. energy: -0.723
local terms energy: -78.775829
where:
bonds (distance) C4'-P energy: -21.186
bonds (distance) P-C4' energy: -19.538
flat angles C4'-P-C4' energy: -17.854
flat angles P-C4'-P energy: -11.335
tors. eta vs tors. theta energy: -8.863
Dist. restrs. and SS energy: 10.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -337.165906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.165906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.279345 (E_RNA)
where:
Base-Base interactions energy: -243.006
where: short stacking energy: -99.851
Base-Backbone interact. energy: -0.416
local terms energy: -93.857020
where:
bonds (distance) C4'-P energy: -16.207
bonds (distance) P-C4' energy: -22.626
flat angles C4'-P-C4' energy: -17.563
flat angles P-C4'-P energy: -13.519
tors. eta vs tors. theta energy: -23.941
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 128
Temperature: 0.964286
Total energy: -336.576968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.576968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.023795 (E_RNA)
where:
Base-Base interactions energy: -239.679
where: short stacking energy: -96.613
Base-Backbone interact. energy: 0.309
local terms energy: -97.653309
where:
bonds (distance) C4'-P energy: -19.121
bonds (distance) P-C4' energy: -20.898
flat angles C4'-P-C4' energy: -19.209
flat angles P-C4'-P energy: -14.068
tors. eta vs tors. theta energy: -24.358
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 128
Temperature: 1.028571
Total energy: -306.167087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.167087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.258993 (E_RNA)
where:
Base-Base interactions energy: -214.939
where: short stacking energy: -80.086
Base-Backbone interact. energy: -0.280
local terms energy: -91.040164
where:
bonds (distance) C4'-P energy: -21.879
bonds (distance) P-C4' energy: -19.513
flat angles C4'-P-C4' energy: -18.297
flat angles P-C4'-P energy: -14.636
tors. eta vs tors. theta energy: -16.715
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 128
Temperature: 1.092857
Total energy: -281.496659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.496659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.618247 (E_RNA)
where:
Base-Base interactions energy: -207.080
where: short stacking energy: -71.174
Base-Backbone interact. energy: -0.259
local terms energy: -74.279092
where:
bonds (distance) C4'-P energy: -11.665
bonds (distance) P-C4' energy: -17.015
flat angles C4'-P-C4' energy: -16.742
flat angles P-C4'-P energy: -15.474
tors. eta vs tors. theta energy: -13.384
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 128
Temperature: 1.157143
Total energy: -288.229089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.229089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.504643 (E_RNA)
where:
Base-Base interactions energy: -212.498
where: short stacking energy: -87.864
Base-Backbone interact. energy: -0.096
local terms energy: -75.911089
where:
bonds (distance) C4'-P energy: -19.178
bonds (distance) P-C4' energy: -11.894
flat angles C4'-P-C4' energy: -15.299
flat angles P-C4'-P energy: -10.195
tors. eta vs tors. theta energy: -19.347
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 128
Temperature: 1.221429
Total energy: -235.364122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.364122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.373582 (E_RNA)
where:
Base-Base interactions energy: -161.890
where: short stacking energy: -54.495
Base-Backbone interact. energy: -0.497
local terms energy: -72.986484
where:
bonds (distance) C4'-P energy: -17.247
bonds (distance) P-C4' energy: -21.926
flat angles C4'-P-C4' energy: -17.303
flat angles P-C4'-P energy: -7.837
tors. eta vs tors. theta energy: -8.673
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 128
Temperature: 1.285714
Total energy: -187.133232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.133232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.569336 (E_RNA)
where:
Base-Base interactions energy: -132.073
where: short stacking energy: -54.414
Base-Backbone interact. energy: -0.133
local terms energy: -61.363186
where:
bonds (distance) C4'-P energy: -11.360
bonds (distance) P-C4' energy: -14.661
flat angles C4'-P-C4' energy: -15.022
flat angles P-C4'-P energy: -13.619
tors. eta vs tors. theta energy: -6.701
Dist. restrs. and SS energy: 6.436 (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: 6
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -180.713116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.713116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.193240 (E_RNA)
where:
Base-Base interactions energy: -120.410
where: short stacking energy: -41.376
Base-Backbone interact. energy: -0.032
local terms energy: -61.752031
where:
bonds (distance) C4'-P energy: -17.319
bonds (distance) P-C4' energy: -12.726
flat angles C4'-P-C4' energy: -14.356
flat angles P-C4'-P energy: -10.672
tors. eta vs tors. theta energy: -6.679
Dist. restrs. and SS energy: 1.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -323.399661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.399661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.462742 (E_RNA)
where:
Base-Base interactions energy: -231.367
where: short stacking energy: -96.883
Base-Backbone interact. energy: 0.204
local terms energy: -92.300682
where:
bonds (distance) C4'-P energy: -17.534
bonds (distance) P-C4' energy: -18.995
flat angles C4'-P-C4' energy: -18.330
flat angles P-C4'-P energy: -11.704
tors. eta vs tors. theta energy: -25.737
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 129
Temperature: 0.964286
Total energy: -335.311393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.311393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.437034 (E_RNA)
where:
Base-Base interactions energy: -240.972
where: short stacking energy: -93.405
Base-Backbone interact. energy: -0.408
local terms energy: -94.057565
where:
bonds (distance) C4'-P energy: -21.210
bonds (distance) P-C4' energy: -16.898
flat angles C4'-P-C4' energy: -21.447
flat angles P-C4'-P energy: -11.767
tors. eta vs tors. theta energy: -22.736
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 129
Temperature: 1.028571
Total energy: -298.233290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.233290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.249401 (E_RNA)
where:
Base-Base interactions energy: -213.152
where: short stacking energy: -79.189
Base-Backbone interact. energy: -2.731
local terms energy: -82.366183
where:
bonds (distance) C4'-P energy: -20.316
bonds (distance) P-C4' energy: -19.501
flat angles C4'-P-C4' energy: -15.030
flat angles P-C4'-P energy: -12.578
tors. eta vs tors. theta energy: -14.942
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 129
Temperature: 1.092857
Total energy: -279.742866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.742866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.204272 (E_RNA)
where:
Base-Base interactions energy: -202.709
where: short stacking energy: -69.929
Base-Backbone interact. energy: -0.258
local terms energy: -77.237179
where:
bonds (distance) C4'-P energy: -19.157
bonds (distance) P-C4' energy: -19.217
flat angles C4'-P-C4' energy: -12.324
flat angles P-C4'-P energy: -9.297
tors. eta vs tors. theta energy: -17.242
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 129
Temperature: 1.157143
Total energy: -277.987809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.987809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.190978 (E_RNA)
where:
Base-Base interactions energy: -201.381
where: short stacking energy: -69.911
Base-Backbone interact. energy: -0.770
local terms energy: -76.040475
where:
bonds (distance) C4'-P energy: -19.869
bonds (distance) P-C4' energy: -18.400
flat angles C4'-P-C4' energy: -12.758
flat angles P-C4'-P energy: -12.117
tors. eta vs tors. theta energy: -12.897
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 129
Temperature: 1.221429
Total energy: -240.362798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.362798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.428949 (E_RNA)
where:
Base-Base interactions energy: -165.917
where: short stacking energy: -56.280
Base-Backbone interact. energy: -0.384
local terms energy: -74.128143
where:
bonds (distance) C4'-P energy: -17.023
bonds (distance) P-C4' energy: -16.925
flat angles C4'-P-C4' energy: -17.574
flat angles P-C4'-P energy: -12.765
tors. eta vs tors. theta energy: -9.842
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 129
Temperature: 1.285714
Total energy: -187.806413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.806413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.210436 (E_RNA)
where:
Base-Base interactions energy: -140.007
where: short stacking energy: -50.951
Base-Backbone interact. energy: 0.818
local terms energy: -55.021455
where:
bonds (distance) C4'-P energy: -4.491
bonds (distance) P-C4' energy: -15.121
flat angles C4'-P-C4' energy: -16.908
flat angles P-C4'-P energy: -16.075
tors. eta vs tors. theta energy: -2.426
Dist. restrs. and SS energy: 6.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 129
Temperature: 1.350000
Total energy: -164.862606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.862606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.499733 (E_RNA)
where:
Base-Base interactions energy: -115.119
where: short stacking energy: -43.460
Base-Backbone interact. energy: -1.062
local terms energy: -55.318899
where:
bonds (distance) C4'-P energy: -14.971
bonds (distance) P-C4' energy: -14.896
flat angles C4'-P-C4' energy: -17.425
flat angles P-C4'-P energy: -2.995
tors. eta vs tors. theta energy: -5.031
Dist. restrs. and SS energy: 6.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -344.595492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.595492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.595492 (E_RNA)
where:
Base-Base interactions energy: -244.800
where: short stacking energy: -95.495
Base-Backbone interact. energy: -0.498
local terms energy: -99.298366
where:
bonds (distance) C4'-P energy: -19.653
bonds (distance) P-C4' energy: -18.532
flat angles C4'-P-C4' energy: -21.843
flat angles P-C4'-P energy: -14.766
tors. eta vs tors. theta energy: -24.505
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 130
Temperature: 0.964286
Total energy: -340.784910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.784910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.854969 (E_RNA)
where:
Base-Base interactions energy: -243.588
where: short stacking energy: -99.786
Base-Backbone interact. energy: -0.616
local terms energy: -96.650521
where:
bonds (distance) C4'-P energy: -18.162
bonds (distance) P-C4' energy: -21.744
flat angles C4'-P-C4' energy: -20.971
flat angles P-C4'-P energy: -10.255
tors. eta vs tors. theta energy: -25.519
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 130
Temperature: 1.028571
Total energy: -293.196787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.196787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.437842 (E_RNA)
where:
Base-Base interactions energy: -205.077
where: short stacking energy: -81.630
Base-Backbone interact. energy: 0.352
local terms energy: -88.712627
where:
bonds (distance) C4'-P energy: -19.431
bonds (distance) P-C4' energy: -20.380
flat angles C4'-P-C4' energy: -15.495
flat angles P-C4'-P energy: -13.990
tors. eta vs tors. theta energy: -19.418
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 130
Temperature: 1.092857
Total energy: -285.253200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.253200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.612236 (E_RNA)
where:
Base-Base interactions energy: -211.216
where: short stacking energy: -77.804
Base-Backbone interact. energy: 0.004
local terms energy: -74.400586
where:
bonds (distance) C4'-P energy: -17.667
bonds (distance) P-C4' energy: -12.890
flat angles C4'-P-C4' energy: -12.457
flat angles P-C4'-P energy: -13.912
tors. eta vs tors. theta energy: -17.475
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 130
Temperature: 1.157143
Total energy: -285.846383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.846383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.957128 (E_RNA)
where:
Base-Base interactions energy: -208.091
where: short stacking energy: -80.246
Base-Backbone interact. energy: -0.812
local terms energy: -77.053645
where:
bonds (distance) C4'-P energy: -15.096
bonds (distance) P-C4' energy: -21.152
flat angles C4'-P-C4' energy: -17.623
flat angles P-C4'-P energy: -6.883
tors. eta vs tors. theta energy: -16.301
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 130
Temperature: 1.221429
Total energy: -241.820354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.820354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.075663 (E_RNA)
where:
Base-Base interactions energy: -180.204
where: short stacking energy: -59.992
Base-Backbone interact. energy: -0.429
local terms energy: -61.442876
where:
bonds (distance) C4'-P energy: -15.989
bonds (distance) P-C4' energy: -10.113
flat angles C4'-P-C4' energy: -13.652
flat angles P-C4'-P energy: -8.672
tors. eta vs tors. theta energy: -13.017
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 130
Temperature: 1.285714
Total energy: -185.602015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.602015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.773520 (E_RNA)
where:
Base-Base interactions energy: -150.478
where: short stacking energy: -56.962
Base-Backbone interact. energy: -1.233
local terms energy: -40.062068
where:
bonds (distance) C4'-P energy: -13.928
bonds (distance) P-C4' energy: -7.818
flat angles C4'-P-C4' energy: -9.220
flat angles P-C4'-P energy: -7.104
tors. eta vs tors. theta energy: -1.992
Dist. restrs. and SS energy: 6.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -182.318880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.318880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.667216 (E_RNA)
where:
Base-Base interactions energy: -120.833
where: short stacking energy: -44.590
Base-Backbone interact. energy: 0.174
local terms energy: -67.008309
where:
bonds (distance) C4'-P energy: -14.697
bonds (distance) P-C4' energy: -18.251
flat angles C4'-P-C4' energy: -12.287
flat angles P-C4'-P energy: -12.515
tors. eta vs tors. theta energy: -9.258
Dist. restrs. and SS energy: 5.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -338.455197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.455197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.560270 (E_RNA)
where:
Base-Base interactions energy: -235.506
where: short stacking energy: -89.646
Base-Backbone interact. energy: -0.360
local terms energy: -102.695079
where:
bonds (distance) C4'-P energy: -21.530
bonds (distance) P-C4' energy: -21.771
flat angles C4'-P-C4' energy: -20.558
flat angles P-C4'-P energy: -13.316
tors. eta vs tors. theta energy: -25.521
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 131
Temperature: 0.964286
Total energy: -334.097404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.097404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.170610 (E_RNA)
where:
Base-Base interactions energy: -244.711
where: short stacking energy: -105.927
Base-Backbone interact. energy: -1.059
local terms energy: -88.400639
where:
bonds (distance) C4'-P energy: -19.356
bonds (distance) P-C4' energy: -12.953
flat angles C4'-P-C4' energy: -16.737
flat angles P-C4'-P energy: -12.959
tors. eta vs tors. theta energy: -26.396
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 131
Temperature: 1.028571
Total energy: -294.934689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.934689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.648513 (E_RNA)
where:
Base-Base interactions energy: -203.911
where: short stacking energy: -88.164
Base-Backbone interact. energy: 0.189
local terms energy: -91.926709
where:
bonds (distance) C4'-P energy: -17.579
bonds (distance) P-C4' energy: -24.604
flat angles C4'-P-C4' energy: -16.474
flat angles P-C4'-P energy: -15.921
tors. eta vs tors. theta energy: -17.348
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 131
Temperature: 1.092857
Total energy: -297.341368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.341368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.388248 (E_RNA)
where:
Base-Base interactions energy: -209.031
where: short stacking energy: -80.885
Base-Backbone interact. energy: -0.953
local terms energy: -87.404465
where:
bonds (distance) C4'-P energy: -20.891
bonds (distance) P-C4' energy: -18.297
flat angles C4'-P-C4' energy: -20.167
flat angles P-C4'-P energy: -10.222
tors. eta vs tors. theta energy: -17.828
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 131
Temperature: 1.157143
Total energy: -273.553945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.553945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.553945 (E_RNA)
where:
Base-Base interactions energy: -201.550
where: short stacking energy: -79.801
Base-Backbone interact. energy: -1.758
local terms energy: -70.246780
where:
bonds (distance) C4'-P energy: -16.585
bonds (distance) P-C4' energy: -13.172
flat angles C4'-P-C4' energy: -13.474
flat angles P-C4'-P energy: -9.377
tors. eta vs tors. theta energy: -17.639
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 131
Temperature: 1.221429
Total energy: -243.935708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.935708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.042322 (E_RNA)
where:
Base-Base interactions energy: -176.422
where: short stacking energy: -63.942
Base-Backbone interact. energy: -0.473
local terms energy: -67.147484
where:
bonds (distance) C4'-P energy: -12.061
bonds (distance) P-C4' energy: -22.138
flat angles C4'-P-C4' energy: -15.453
flat angles P-C4'-P energy: -6.127
tors. eta vs tors. theta energy: -11.368
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 131
Temperature: 1.285714
Total energy: -202.303414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.303414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.625880 (E_RNA)
where:
Base-Base interactions energy: -147.307
where: short stacking energy: -51.715
Base-Backbone interact. energy: 0.753
local terms energy: -67.071944
where:
bonds (distance) C4'-P energy: -12.596
bonds (distance) P-C4' energy: -18.707
flat angles C4'-P-C4' energy: -14.046
flat angles P-C4'-P energy: -12.802
tors. eta vs tors. theta energy: -8.921
Dist. restrs. and SS energy: 11.322 (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: 131
Temperature: 1.350000
Total energy: -173.955007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.955007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.363716 (E_RNA)
where:
Base-Base interactions energy: -117.245
where: short stacking energy: -45.266
Base-Backbone interact. energy: -0.225
local terms energy: -60.893727
where:
bonds (distance) C4'-P energy: -15.112
bonds (distance) P-C4' energy: -12.026
flat angles C4'-P-C4' energy: -14.295
flat angles P-C4'-P energy: -9.016
tors. eta vs tors. theta energy: -10.445
Dist. restrs. and SS energy: 4.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -342.380070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.380070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.429648 (E_RNA)
where:
Base-Base interactions energy: -243.013
where: short stacking energy: -96.491
Base-Backbone interact. energy: -0.647
local terms energy: -98.770254
where:
bonds (distance) C4'-P energy: -21.828
bonds (distance) P-C4' energy: -20.704
flat angles C4'-P-C4' energy: -20.849
flat angles P-C4'-P energy: -11.537
tors. eta vs tors. theta energy: -23.852
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 132
Temperature: 0.964286
Total energy: -314.542325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.542325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.621687 (E_RNA)
where:
Base-Base interactions energy: -222.114
where: short stacking energy: -90.062
Base-Backbone interact. energy: 1.046
local terms energy: -93.553511
where:
bonds (distance) C4'-P energy: -19.020
bonds (distance) P-C4' energy: -17.956
flat angles C4'-P-C4' energy: -18.432
flat angles P-C4'-P energy: -17.537
tors. eta vs tors. theta energy: -20.608
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 132
Temperature: 1.028571
Total energy: -285.394568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.394568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.512317 (E_RNA)
where:
Base-Base interactions energy: -203.408
where: short stacking energy: -80.040
Base-Backbone interact. energy: -1.033
local terms energy: -81.071644
where:
bonds (distance) C4'-P energy: -12.667
bonds (distance) P-C4' energy: -21.371
flat angles C4'-P-C4' energy: -16.690
flat angles P-C4'-P energy: -13.454
tors. eta vs tors. theta energy: -16.890
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 132
Temperature: 1.092857
Total energy: -281.341942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.341942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.418768 (E_RNA)
where:
Base-Base interactions energy: -195.268
where: short stacking energy: -73.129
Base-Backbone interact. energy: 2.664
local terms energy: -88.814943
where:
bonds (distance) C4'-P energy: -18.752
bonds (distance) P-C4' energy: -19.992
flat angles C4'-P-C4' energy: -21.946
flat angles P-C4'-P energy: -16.289
tors. eta vs tors. theta energy: -11.836
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 132
Temperature: 1.157143
Total energy: -257.083238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.083238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.382435 (E_RNA)
where:
Base-Base interactions energy: -184.075
where: short stacking energy: -74.702
Base-Backbone interact. energy: -0.872
local terms energy: -72.435451
where:
bonds (distance) C4'-P energy: -10.813
bonds (distance) P-C4' energy: -19.022
flat angles C4'-P-C4' energy: -15.342
flat angles P-C4'-P energy: -10.362
tors. eta vs tors. theta energy: -16.896
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 132
Temperature: 1.221429
Total energy: -238.750575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.750575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.263908 (E_RNA)
where:
Base-Base interactions energy: -169.342
where: short stacking energy: -58.524
Base-Backbone interact. energy: -0.818
local terms energy: -69.103119
where:
bonds (distance) C4'-P energy: -14.225
bonds (distance) P-C4' energy: -13.170
flat angles C4'-P-C4' energy: -18.421
flat angles P-C4'-P energy: -10.243
tors. eta vs tors. theta energy: -13.043
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 132
Temperature: 1.285714
Total energy: -211.825916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.825916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.528940 (E_RNA)
where:
Base-Base interactions energy: -154.822
where: short stacking energy: -56.025
Base-Backbone interact. energy: -0.644
local terms energy: -63.062882
where:
bonds (distance) C4'-P energy: -13.481
bonds (distance) P-C4' energy: -16.638
flat angles C4'-P-C4' energy: -11.939
flat angles P-C4'-P energy: -11.838
tors. eta vs tors. theta energy: -9.166
Dist. restrs. and SS energy: 6.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 132
Temperature: 1.350000
Total energy: -167.433412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.433412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.018319 (E_RNA)
where:
Base-Base interactions energy: -118.361
where: short stacking energy: -39.685
Base-Backbone interact. energy: -1.443
local terms energy: -52.214608
where:
bonds (distance) C4'-P energy: -15.698
bonds (distance) P-C4' energy: -15.604
flat angles C4'-P-C4' energy: -14.711
flat angles P-C4'-P energy: -7.027
tors. eta vs tors. theta energy: 0.826
Dist. restrs. and SS energy: 4.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 133
Temperature: 0.900000
Total energy: -342.900001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.900001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.936283 (E_RNA)
where:
Base-Base interactions energy: -246.123
where: short stacking energy: -98.109
Base-Backbone interact. energy: 0.070
local terms energy: -96.884059
where:
bonds (distance) C4'-P energy: -19.136
bonds (distance) P-C4' energy: -17.252
flat angles C4'-P-C4' energy: -22.292
flat angles P-C4'-P energy: -12.719
tors. eta vs tors. theta energy: -25.485
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 133
Temperature: 0.964286
Total energy: -305.500899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.500899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.500899 (E_RNA)
where:
Base-Base interactions energy: -216.246
where: short stacking energy: -86.096
Base-Backbone interact. energy: 0.131
local terms energy: -89.386213
where:
bonds (distance) C4'-P energy: -17.508
bonds (distance) P-C4' energy: -21.320
flat angles C4'-P-C4' energy: -19.665
flat angles P-C4'-P energy: -11.743
tors. eta vs tors. theta energy: -19.151
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 133
Temperature: 1.028571
Total energy: -318.408454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.408454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.463254 (E_RNA)
where:
Base-Base interactions energy: -221.881
where: short stacking energy: -87.538
Base-Backbone interact. energy: -0.945
local terms energy: -95.637978
where:
bonds (distance) C4'-P energy: -17.778
bonds (distance) P-C4' energy: -20.935
flat angles C4'-P-C4' energy: -20.883
flat angles P-C4'-P energy: -13.636
tors. eta vs tors. theta energy: -22.406
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 133
Temperature: 1.092857
Total energy: -289.434465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.434465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.857200 (E_RNA)
where:
Base-Base interactions energy: -202.491
where: short stacking energy: -79.506
Base-Backbone interact. energy: -0.860
local terms energy: -86.505715
where:
bonds (distance) C4'-P energy: -20.553
bonds (distance) P-C4' energy: -24.038
flat angles C4'-P-C4' energy: -20.015
flat angles P-C4'-P energy: -6.893
tors. eta vs tors. theta energy: -15.007
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 133
Temperature: 1.157143
Total energy: -272.239838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.239838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.458419 (E_RNA)
where:
Base-Base interactions energy: -206.684
where: short stacking energy: -74.803
Base-Backbone interact. energy: -0.388
local terms energy: -65.385629
where:
bonds (distance) C4'-P energy: -8.442
bonds (distance) P-C4' energy: -13.065
flat angles C4'-P-C4' energy: -18.925
flat angles P-C4'-P energy: -11.763
tors. eta vs tors. theta energy: -13.192
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 133
Temperature: 1.221429
Total energy: -243.252174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.252174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.740738 (E_RNA)
where:
Base-Base interactions energy: -180.748
where: short stacking energy: -60.985
Base-Backbone interact. energy: -1.110
local terms energy: -61.882910
where:
bonds (distance) C4'-P energy: -17.596
bonds (distance) P-C4' energy: -15.930
flat angles C4'-P-C4' energy: -13.707
flat angles P-C4'-P energy: -3.777
tors. eta vs tors. theta energy: -10.873
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 133
Temperature: 1.285714
Total energy: -214.583278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.583278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.486750 (E_RNA)
where:
Base-Base interactions energy: -157.342
where: short stacking energy: -63.329
Base-Backbone interact. energy: -0.676
local terms energy: -63.468727
where:
bonds (distance) C4'-P energy: -17.207
bonds (distance) P-C4' energy: -11.188
flat angles C4'-P-C4' energy: -13.505
flat angles P-C4'-P energy: -12.275
tors. eta vs tors. theta energy: -9.294
Dist. restrs. and SS energy: 6.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 133
Temperature: 1.350000
Total energy: -191.817449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.817449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.683786 (E_RNA)
where:
Base-Base interactions energy: -131.240
where: short stacking energy: -44.558
Base-Backbone interact. energy: -0.697
local terms energy: -60.746842
where:
bonds (distance) C4'-P energy: -15.159
bonds (distance) P-C4' energy: -16.064
flat angles C4'-P-C4' energy: -16.507
flat angles P-C4'-P energy: -5.991
tors. eta vs tors. theta energy: -7.026
Dist. restrs. and SS energy: 0.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -338.534182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.534182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.548366 (E_RNA)
where:
Base-Base interactions energy: -246.389
where: short stacking energy: -93.833
Base-Backbone interact. energy: 0.040
local terms energy: -92.198833
where:
bonds (distance) C4'-P energy: -13.870
bonds (distance) P-C4' energy: -20.073
flat angles C4'-P-C4' energy: -21.045
flat angles P-C4'-P energy: -13.009
tors. eta vs tors. theta energy: -24.202
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 134
Temperature: 0.964286
Total energy: -296.634068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.634068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.910609 (E_RNA)
where:
Base-Base interactions energy: -210.178
where: short stacking energy: -77.876
Base-Backbone interact. energy: 0.107
local terms energy: -86.839574
where:
bonds (distance) C4'-P energy: -17.570
bonds (distance) P-C4' energy: -19.781
flat angles C4'-P-C4' energy: -19.469
flat angles P-C4'-P energy: -15.467
tors. eta vs tors. theta energy: -14.553
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 134
Temperature: 1.028571
Total energy: -311.337065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.337065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.362380 (E_RNA)
where:
Base-Base interactions energy: -215.787
where: short stacking energy: -75.763
Base-Backbone interact. energy: -0.396
local terms energy: -95.179578
where:
bonds (distance) C4'-P energy: -18.855
bonds (distance) P-C4' energy: -18.651
flat angles C4'-P-C4' energy: -23.231
flat angles P-C4'-P energy: -14.342
tors. eta vs tors. theta energy: -20.101
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 134
Temperature: 1.092857
Total energy: -288.506018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.506018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.601492 (E_RNA)
where:
Base-Base interactions energy: -211.479
where: short stacking energy: -81.157
Base-Backbone interact. energy: -0.893
local terms energy: -76.230049
where:
bonds (distance) C4'-P energy: -16.106
bonds (distance) P-C4' energy: -18.384
flat angles C4'-P-C4' energy: -16.048
flat angles P-C4'-P energy: -11.249
tors. eta vs tors. theta energy: -14.443
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 134
Temperature: 1.157143
Total energy: -275.577719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.577719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.756547 (E_RNA)
where:
Base-Base interactions energy: -201.905
where: short stacking energy: -74.643
Base-Backbone interact. energy: -0.524
local terms energy: -73.327570
where:
bonds (distance) C4'-P energy: -17.012
bonds (distance) P-C4' energy: -17.240
flat angles C4'-P-C4' energy: -13.169
flat angles P-C4'-P energy: -15.665
tors. eta vs tors. theta energy: -10.241
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 134
Temperature: 1.221429
Total energy: -231.751303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.751303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.136521 (E_RNA)
where:
Base-Base interactions energy: -168.244
where: short stacking energy: -60.779
Base-Backbone interact. energy: 2.086
local terms energy: -65.978569
where:
bonds (distance) C4'-P energy: -17.729
bonds (distance) P-C4' energy: -12.463
flat angles C4'-P-C4' energy: -17.193
flat angles P-C4'-P energy: -12.642
tors. eta vs tors. theta energy: -5.952
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 134
Temperature: 1.285714
Total energy: -205.957987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.957987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.410086 (E_RNA)
where:
Base-Base interactions energy: -147.324
where: short stacking energy: -56.501
Base-Backbone interact. energy: -0.237
local terms energy: -66.848927
where:
bonds (distance) C4'-P energy: -12.993
bonds (distance) P-C4' energy: -15.299
flat angles C4'-P-C4' energy: -14.741
flat angles P-C4'-P energy: -11.622
tors. eta vs tors. theta energy: -12.193
Dist. restrs. and SS energy: 8.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 134
Temperature: 1.350000
Total energy: -205.798453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.798453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.513056 (E_RNA)
where:
Base-Base interactions energy: -143.057
where: short stacking energy: -54.430
Base-Backbone interact. energy: -0.413
local terms energy: -67.043668
where:
bonds (distance) C4'-P energy: -18.966
bonds (distance) P-C4' energy: -16.325
flat angles C4'-P-C4' energy: -18.220
flat angles P-C4'-P energy: -6.237
tors. eta vs tors. theta energy: -7.295
Dist. restrs. and SS energy: 4.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -354.141438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.141438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.141438 (E_RNA)
where:
Base-Base interactions energy: -252.481
where: short stacking energy: -99.917
Base-Backbone interact. energy: 0.036
local terms energy: -101.696637
where:
bonds (distance) C4'-P energy: -19.768
bonds (distance) P-C4' energy: -18.954
flat angles C4'-P-C4' energy: -23.389
flat angles P-C4'-P energy: -15.600
tors. eta vs tors. theta energy: -23.985
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 135
Temperature: 0.964286
Total energy: -321.571333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.571333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.845434 (E_RNA)
where:
Base-Base interactions energy: -229.387
where: short stacking energy: -92.423
Base-Backbone interact. energy: -0.489
local terms energy: -91.969674
where:
bonds (distance) C4'-P energy: -17.625
bonds (distance) P-C4' energy: -20.468
flat angles C4'-P-C4' energy: -18.063
flat angles P-C4'-P energy: -14.764
tors. eta vs tors. theta energy: -21.050
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 135
Temperature: 1.028571
Total energy: -295.277000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.277000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.345862 (E_RNA)
where:
Base-Base interactions energy: -215.967
where: short stacking energy: -77.256
Base-Backbone interact. energy: -0.890
local terms energy: -78.488583
where:
bonds (distance) C4'-P energy: -18.234
bonds (distance) P-C4' energy: -17.183
flat angles C4'-P-C4' energy: -17.810
flat angles P-C4'-P energy: -12.230
tors. eta vs tors. theta energy: -13.032
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 135
Temperature: 1.092857
Total energy: -300.089239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.089239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.230410 (E_RNA)
where:
Base-Base interactions energy: -228.273
where: short stacking energy: -81.632
Base-Backbone interact. energy: 0.202
local terms energy: -72.159133
where:
bonds (distance) C4'-P energy: -16.357
bonds (distance) P-C4' energy: -14.567
flat angles C4'-P-C4' energy: -18.326
flat angles P-C4'-P energy: -7.314
tors. eta vs tors. theta energy: -15.595
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 135
Temperature: 1.157143
Total energy: -274.610462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.610462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.740643 (E_RNA)
where:
Base-Base interactions energy: -188.389
where: short stacking energy: -71.887
Base-Backbone interact. energy: -0.385
local terms energy: -85.965949
where:
bonds (distance) C4'-P energy: -15.351
bonds (distance) P-C4' energy: -22.378
flat angles C4'-P-C4' energy: -20.601
flat angles P-C4'-P energy: -13.851
tors. eta vs tors. theta energy: -13.786
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 135
Temperature: 1.221429
Total energy: -215.418025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.418025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.467881 (E_RNA)
where:
Base-Base interactions energy: -155.227
where: short stacking energy: -62.472
Base-Backbone interact. energy: -0.359
local terms energy: -61.881157
where:
bonds (distance) C4'-P energy: -11.518
bonds (distance) P-C4' energy: -16.029
flat angles C4'-P-C4' energy: -17.787
flat angles P-C4'-P energy: -9.511
tors. eta vs tors. theta energy: -7.036
Dist. restrs. and SS energy: 2.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 135
Temperature: 1.285714
Total energy: -184.870677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.870677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.986029 (E_RNA)
where:
Base-Base interactions energy: -137.665
where: short stacking energy: -49.569
Base-Backbone interact. energy: 0.300
local terms energy: -55.620869
where:
bonds (distance) C4'-P energy: -16.532
bonds (distance) P-C4' energy: -14.238
flat angles C4'-P-C4' energy: -9.919
flat angles P-C4'-P energy: -4.850
tors. eta vs tors. theta energy: -10.081
Dist. restrs. and SS energy: 8.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 135
Temperature: 1.350000
Total energy: -190.352997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.352997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.751577 (E_RNA)
where:
Base-Base interactions energy: -135.417
where: short stacking energy: -49.009
Base-Backbone interact. energy: -0.353
local terms energy: -55.981001
where:
bonds (distance) C4'-P energy: -13.596
bonds (distance) P-C4' energy: -17.544
flat angles C4'-P-C4' energy: -11.659
flat angles P-C4'-P energy: -6.093
tors. eta vs tors. theta energy: -7.089
Dist. restrs. and SS energy: 1.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -348.272181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.272181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.282104 (E_RNA)
where:
Base-Base interactions energy: -247.070
where: short stacking energy: -100.799
Base-Backbone interact. energy: 1.285
local terms energy: -102.497936
where:
bonds (distance) C4'-P energy: -16.405
bonds (distance) P-C4' energy: -21.849
flat angles C4'-P-C4' energy: -21.777
flat angles P-C4'-P energy: -14.352
tors. eta vs tors. theta energy: -28.115
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 136
Temperature: 0.964286
Total energy: -324.412859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.412859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.589387 (E_RNA)
where:
Base-Base interactions energy: -232.694
where: short stacking energy: -89.889
Base-Backbone interact. energy: -0.804
local terms energy: -91.090839
where:
bonds (distance) C4'-P energy: -16.195
bonds (distance) P-C4' energy: -18.483
flat angles C4'-P-C4' energy: -22.264
flat angles P-C4'-P energy: -13.350
tors. eta vs tors. theta energy: -20.799
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 136
Temperature: 1.028571
Total energy: -317.922769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.922769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.123975 (E_RNA)
where:
Base-Base interactions energy: -232.394
where: short stacking energy: -89.805
Base-Backbone interact. energy: -1.521
local terms energy: -84.208418
where:
bonds (distance) C4'-P energy: -19.645
bonds (distance) P-C4' energy: -21.367
flat angles C4'-P-C4' energy: -16.926
flat angles P-C4'-P energy: -7.964
tors. eta vs tors. theta energy: -18.307
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 136
Temperature: 1.092857
Total energy: -280.312702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.312702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.317560 (E_RNA)
where:
Base-Base interactions energy: -201.791
where: short stacking energy: -71.670
Base-Backbone interact. energy: -0.996
local terms energy: -77.530659
where:
bonds (distance) C4'-P energy: -15.096
bonds (distance) P-C4' energy: -19.890
flat angles C4'-P-C4' energy: -17.753
flat angles P-C4'-P energy: -10.624
tors. eta vs tors. theta energy: -14.168
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 136
Temperature: 1.157143
Total energy: -274.723270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.723270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.897577 (E_RNA)
where:
Base-Base interactions energy: -197.922
where: short stacking energy: -78.944
Base-Backbone interact. energy: -0.192
local terms energy: -76.783091
where:
bonds (distance) C4'-P energy: -17.423
bonds (distance) P-C4' energy: -12.671
flat angles C4'-P-C4' energy: -18.565
flat angles P-C4'-P energy: -12.309
tors. eta vs tors. theta energy: -15.815
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 136
Temperature: 1.221429
Total energy: -217.132880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.132880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.108905 (E_RNA)
where:
Base-Base interactions energy: -153.220
where: short stacking energy: -59.959
Base-Backbone interact. energy: 0.240
local terms energy: -70.129383
where:
bonds (distance) C4'-P energy: -13.571
bonds (distance) P-C4' energy: -18.382
flat angles C4'-P-C4' energy: -18.325
flat angles P-C4'-P energy: -9.875
tors. eta vs tors. theta energy: -9.976
Dist. restrs. and SS energy: 5.976 (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: 136
Temperature: 1.285714
Total energy: -215.859002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.859002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.917704 (E_RNA)
where:
Base-Base interactions energy: -147.986
where: short stacking energy: -61.102
Base-Backbone interact. energy: 0.795
local terms energy: -70.727561
where:
bonds (distance) C4'-P energy: -13.113
bonds (distance) P-C4' energy: -15.759
flat angles C4'-P-C4' energy: -18.499
flat angles P-C4'-P energy: -14.272
tors. eta vs tors. theta energy: -9.083
Dist. restrs. and SS energy: 2.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -210.029959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.029959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.062422 (E_RNA)
where:
Base-Base interactions energy: -143.036
where: short stacking energy: -53.877
Base-Backbone interact. energy: -0.872
local terms energy: -74.154241
where:
bonds (distance) C4'-P energy: -15.654
bonds (distance) P-C4' energy: -19.741
flat angles C4'-P-C4' energy: -15.994
flat angles P-C4'-P energy: -7.495
tors. eta vs tors. theta energy: -15.270
Dist. restrs. and SS energy: 8.032 (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: 5
=====================================
Write number: 137
Temperature: 0.900000
Total energy: -349.046466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.046466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.056229 (E_RNA)
where:
Base-Base interactions energy: -250.110
where: short stacking energy: -92.540
Base-Backbone interact. energy: 0.287
local terms energy: -99.234120
where:
bonds (distance) C4'-P energy: -21.994
bonds (distance) P-C4' energy: -17.126
flat angles C4'-P-C4' energy: -22.915
flat angles P-C4'-P energy: -9.801
tors. eta vs tors. theta energy: -27.398
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 137
Temperature: 0.964286
Total energy: -318.599572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.599572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.696335 (E_RNA)
where:
Base-Base interactions energy: -238.632
where: short stacking energy: -92.688
Base-Backbone interact. energy: -0.568
local terms energy: -79.497073
where:
bonds (distance) C4'-P energy: -14.558
bonds (distance) P-C4' energy: -14.142
flat angles C4'-P-C4' energy: -19.864
flat angles P-C4'-P energy: -8.219
tors. eta vs tors. theta energy: -22.713
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 137
Temperature: 1.028571
Total energy: -305.147371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.147371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.147371 (E_RNA)
where:
Base-Base interactions energy: -229.482
where: short stacking energy: -89.552
Base-Backbone interact. energy: 0.449
local terms energy: -76.114039
where:
bonds (distance) C4'-P energy: -18.867
bonds (distance) P-C4' energy: -15.953
flat angles C4'-P-C4' energy: -13.636
flat angles P-C4'-P energy: -12.857
tors. eta vs tors. theta energy: -14.800
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 137
Temperature: 1.092857
Total energy: -276.267934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.267934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.468991 (E_RNA)
where:
Base-Base interactions energy: -194.654
where: short stacking energy: -75.807
Base-Backbone interact. energy: -0.932
local terms energy: -80.882916
where:
bonds (distance) C4'-P energy: -16.945
bonds (distance) P-C4' energy: -22.047
flat angles C4'-P-C4' energy: -15.743
flat angles P-C4'-P energy: -4.466
tors. eta vs tors. theta energy: -21.682
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 137
Temperature: 1.157143
Total energy: -275.801347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.801347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.801347 (E_RNA)
where:
Base-Base interactions energy: -202.317
where: short stacking energy: -73.318
Base-Backbone interact. energy: 0.682
local terms energy: -74.166144
where:
bonds (distance) C4'-P energy: -8.876
bonds (distance) P-C4' energy: -17.817
flat angles C4'-P-C4' energy: -17.969
flat angles P-C4'-P energy: -10.275
tors. eta vs tors. theta energy: -19.229
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 137
Temperature: 1.221429
Total energy: -211.415436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.415436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.590567 (E_RNA)
where:
Base-Base interactions energy: -145.587
where: short stacking energy: -62.567
Base-Backbone interact. energy: 0.850
local terms energy: -68.853790
where:
bonds (distance) C4'-P energy: -16.757
bonds (distance) P-C4' energy: -13.662
flat angles C4'-P-C4' energy: -13.506
flat angles P-C4'-P energy: -13.516
tors. eta vs tors. theta energy: -11.413
Dist. restrs. and SS energy: 2.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 137
Temperature: 1.285714
Total energy: -223.393945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.393945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.694424 (E_RNA)
where:
Base-Base interactions energy: -153.968
where: short stacking energy: -53.049
Base-Backbone interact. energy: -0.676
local terms energy: -70.049890
where:
bonds (distance) C4'-P energy: -20.105
bonds (distance) P-C4' energy: -20.165
flat angles C4'-P-C4' energy: -15.899
flat angles P-C4'-P energy: -6.717
tors. eta vs tors. theta energy: -7.164
Dist. restrs. and SS energy: 1.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 137
Temperature: 1.350000
Total energy: -177.173073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.173073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.194673 (E_RNA)
where:
Base-Base interactions energy: -128.361
where: short stacking energy: -50.117
Base-Backbone interact. energy: -0.419
local terms energy: -55.414445
where:
bonds (distance) C4'-P energy: -12.537
bonds (distance) P-C4' energy: -12.798
flat angles C4'-P-C4' energy: -14.272
flat angles P-C4'-P energy: -3.149
tors. eta vs tors. theta energy: -12.659
Dist. restrs. and SS energy: 7.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -346.617956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.617956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.033098 (E_RNA)
where:
Base-Base interactions energy: -252.063
where: short stacking energy: -101.391
Base-Backbone interact. energy: -0.183
local terms energy: -94.787187
where:
bonds (distance) C4'-P energy: -14.118
bonds (distance) P-C4' energy: -20.784
flat angles C4'-P-C4' energy: -21.964
flat angles P-C4'-P energy: -14.746
tors. eta vs tors. theta energy: -23.176
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 138
Temperature: 0.964286
Total energy: -321.485868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.485868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.623164 (E_RNA)
where:
Base-Base interactions energy: -229.598
where: short stacking energy: -90.109
Base-Backbone interact. energy: 0.837
local terms energy: -92.862434
where:
bonds (distance) C4'-P energy: -16.856
bonds (distance) P-C4' energy: -21.622
flat angles C4'-P-C4' energy: -14.089
flat angles P-C4'-P energy: -16.953
tors. eta vs tors. theta energy: -23.341
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 138
Temperature: 1.028571
Total energy: -297.729573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.729573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.775793 (E_RNA)
where:
Base-Base interactions energy: -208.976
where: short stacking energy: -84.383
Base-Backbone interact. energy: -1.093
local terms energy: -87.706561
where:
bonds (distance) C4'-P energy: -20.899
bonds (distance) P-C4' energy: -20.479
flat angles C4'-P-C4' energy: -16.850
flat angles P-C4'-P energy: -9.456
tors. eta vs tors. theta energy: -20.021
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 138
Temperature: 1.092857
Total energy: -304.392358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.392358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.460126 (E_RNA)
where:
Base-Base interactions energy: -220.903
where: short stacking energy: -86.908
Base-Backbone interact. energy: -0.234
local terms energy: -83.323328
where:
bonds (distance) C4'-P energy: -17.750
bonds (distance) P-C4' energy: -19.598
flat angles C4'-P-C4' energy: -18.634
flat angles P-C4'-P energy: -8.434
tors. eta vs tors. theta energy: -18.909
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 138
Temperature: 1.157143
Total energy: -274.788343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.788343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.896443 (E_RNA)
where:
Base-Base interactions energy: -203.268
where: short stacking energy: -71.166
Base-Backbone interact. energy: -0.104
local terms energy: -71.524782
where:
bonds (distance) C4'-P energy: -16.941
bonds (distance) P-C4' energy: -10.703
flat angles C4'-P-C4' energy: -14.121
flat angles P-C4'-P energy: -7.732
tors. eta vs tors. theta energy: -22.028
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 138
Temperature: 1.221429
Total energy: -215.746317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.746317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.084310 (E_RNA)
where:
Base-Base interactions energy: -150.264
where: short stacking energy: -56.407
Base-Backbone interact. energy: -0.308
local terms energy: -72.511901
where:
bonds (distance) C4'-P energy: -17.757
bonds (distance) P-C4' energy: -20.076
flat angles C4'-P-C4' energy: -14.858
flat angles P-C4'-P energy: -12.599
tors. eta vs tors. theta energy: -7.222
Dist. restrs. and SS energy: 7.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 138
Temperature: 1.285714
Total energy: -188.737995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.737995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.407617 (E_RNA)
where:
Base-Base interactions energy: -133.509
where: short stacking energy: -51.511
Base-Backbone interact. energy: -1.064
local terms energy: -60.834169
where:
bonds (distance) C4'-P energy: -16.517
bonds (distance) P-C4' energy: -16.436
flat angles C4'-P-C4' energy: -12.822
flat angles P-C4'-P energy: -9.969
tors. eta vs tors. theta energy: -5.090
Dist. restrs. and SS energy: 6.670 (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: 3
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -213.702549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.702549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.138341 (E_RNA)
where:
Base-Base interactions energy: -156.895
where: short stacking energy: -56.709
Base-Backbone interact. energy: 1.647
local terms energy: -64.890356
where:
bonds (distance) C4'-P energy: -14.015
bonds (distance) P-C4' energy: -16.318
flat angles C4'-P-C4' energy: -18.957
flat angles P-C4'-P energy: -7.722
tors. eta vs tors. theta energy: -7.878
Dist. restrs. and SS energy: 6.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -343.650173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.650173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.676508 (E_RNA)
where:
Base-Base interactions energy: -242.879
where: short stacking energy: -98.412
Base-Backbone interact. energy: -0.014
local terms energy: -100.783456
where:
bonds (distance) C4'-P energy: -23.086
bonds (distance) P-C4' energy: -18.178
flat angles C4'-P-C4' energy: -18.939
flat angles P-C4'-P energy: -16.238
tors. eta vs tors. theta energy: -24.343
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 139
Temperature: 0.964286
Total energy: -329.238364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.238364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.477068 (E_RNA)
where:
Base-Base interactions energy: -231.509
where: short stacking energy: -94.318
Base-Backbone interact. energy: -0.443
local terms energy: -97.524367
where:
bonds (distance) C4'-P energy: -18.210
bonds (distance) P-C4' energy: -24.001
flat angles C4'-P-C4' energy: -16.738
flat angles P-C4'-P energy: -15.238
tors. eta vs tors. theta energy: -23.337
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 139
Temperature: 1.028571
Total energy: -286.532026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.532026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.653577 (E_RNA)
where:
Base-Base interactions energy: -202.285
where: short stacking energy: -72.135
Base-Backbone interact. energy: -1.633
local terms energy: -82.735782
where:
bonds (distance) C4'-P energy: -22.132
bonds (distance) P-C4' energy: -15.499
flat angles C4'-P-C4' energy: -16.384
flat angles P-C4'-P energy: -11.670
tors. eta vs tors. theta energy: -17.051
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 139
Temperature: 1.092857
Total energy: -308.273963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.273963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.425690 (E_RNA)
where:
Base-Base interactions energy: -221.237
where: short stacking energy: -89.517
Base-Backbone interact. energy: -1.230
local terms energy: -85.958832
where:
bonds (distance) C4'-P energy: -14.462
bonds (distance) P-C4' energy: -21.729
flat angles C4'-P-C4' energy: -18.537
flat angles P-C4'-P energy: -12.367
tors. eta vs tors. theta energy: -18.865
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 139
Temperature: 1.157143
Total energy: -292.687276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.687276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.761968 (E_RNA)
where:
Base-Base interactions energy: -211.487
where: short stacking energy: -73.927
Base-Backbone interact. energy: -0.236
local terms energy: -81.038616
where:
bonds (distance) C4'-P energy: -19.210
bonds (distance) P-C4' energy: -19.137
flat angles C4'-P-C4' energy: -19.235
flat angles P-C4'-P energy: -6.999
tors. eta vs tors. theta energy: -16.458
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 139
Temperature: 1.221429
Total energy: -198.767321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.767321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.550066 (E_RNA)
where:
Base-Base interactions energy: -136.146
where: short stacking energy: -48.524
Base-Backbone interact. energy: 0.843
local terms energy: -64.247201
where:
bonds (distance) C4'-P energy: -10.558
bonds (distance) P-C4' energy: -21.565
flat angles C4'-P-C4' energy: -13.543
flat angles P-C4'-P energy: -10.081
tors. eta vs tors. theta energy: -8.500
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 139
Temperature: 1.285714
Total energy: -184.364468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.364468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.285660 (E_RNA)
where:
Base-Base interactions energy: -126.986
where: short stacking energy: -39.362
Base-Backbone interact. energy: -0.277
local terms energy: -62.022792
where:
bonds (distance) C4'-P energy: -19.427
bonds (distance) P-C4' energy: -12.668
flat angles C4'-P-C4' energy: -18.914
flat angles P-C4'-P energy: -7.930
tors. eta vs tors. theta energy: -3.084
Dist. restrs. and SS energy: 4.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -224.547493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.547493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.962801 (E_RNA)
where:
Base-Base interactions energy: -158.335
where: short stacking energy: -62.318
Base-Backbone interact. energy: -0.367
local terms energy: -71.261552
where:
bonds (distance) C4'-P energy: -14.462
bonds (distance) P-C4' energy: -15.858
flat angles C4'-P-C4' energy: -14.711
flat angles P-C4'-P energy: -9.680
tors. eta vs tors. theta energy: -16.551
Dist. restrs. and SS energy: 5.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 140
Temperature: 0.900000
Total energy: -344.209204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.209204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.304499 (E_RNA)
where:
Base-Base interactions energy: -246.305
where: short stacking energy: -91.312
Base-Backbone interact. energy: 0.042
local terms energy: -98.042028
where:
bonds (distance) C4'-P energy: -17.592
bonds (distance) P-C4' energy: -17.497
flat angles C4'-P-C4' energy: -24.458
flat angles P-C4'-P energy: -14.866
tors. eta vs tors. theta energy: -23.629
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 140
Temperature: 0.964286
Total energy: -328.700795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.700795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.806184 (E_RNA)
where:
Base-Base interactions energy: -231.517
where: short stacking energy: -94.813
Base-Backbone interact. energy: -0.454
local terms energy: -96.835391
where:
bonds (distance) C4'-P energy: -20.299
bonds (distance) P-C4' energy: -19.334
flat angles C4'-P-C4' energy: -17.719
flat angles P-C4'-P energy: -17.156
tors. eta vs tors. theta energy: -22.329
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 140
Temperature: 1.028571
Total energy: -310.697101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.697101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.697318 (E_RNA)
where:
Base-Base interactions energy: -233.300
where: short stacking energy: -90.860
Base-Backbone interact. energy: 0.467
local terms energy: -77.863812
where:
bonds (distance) C4'-P energy: -18.048
bonds (distance) P-C4' energy: -14.705
flat angles C4'-P-C4' energy: -15.631
flat angles P-C4'-P energy: -8.602
tors. eta vs tors. theta energy: -20.877
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 140
Temperature: 1.092857
Total energy: -280.033514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.033514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.084510 (E_RNA)
where:
Base-Base interactions energy: -206.545
where: short stacking energy: -72.409
Base-Backbone interact. energy: 1.678
local terms energy: -75.218008
where:
bonds (distance) C4'-P energy: -17.978
bonds (distance) P-C4' energy: -20.500
flat angles C4'-P-C4' energy: -10.125
flat angles P-C4'-P energy: -13.849
tors. eta vs tors. theta energy: -12.767
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 140
Temperature: 1.157143
Total energy: -278.092379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.092379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.125725 (E_RNA)
where:
Base-Base interactions energy: -200.851
where: short stacking energy: -82.972
Base-Backbone interact. energy: 0.709
local terms energy: -77.983458
where:
bonds (distance) C4'-P energy: -18.271
bonds (distance) P-C4' energy: -18.930
flat angles C4'-P-C4' energy: -18.079
flat angles P-C4'-P energy: -7.922
tors. eta vs tors. theta energy: -14.781
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 140
Temperature: 1.221429
Total energy: -217.468336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.468336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.896450 (E_RNA)
where:
Base-Base interactions energy: -160.116
where: short stacking energy: -61.774
Base-Backbone interact. energy: 2.543
local terms energy: -64.323471
where:
bonds (distance) C4'-P energy: -9.218
bonds (distance) P-C4' energy: -15.675
flat angles C4'-P-C4' energy: -18.031
flat angles P-C4'-P energy: -12.506
tors. eta vs tors. theta energy: -8.893
Dist. restrs. and SS energy: 4.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 140
Temperature: 1.285714
Total energy: -231.387160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.387160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.139604 (E_RNA)
where:
Base-Base interactions energy: -168.567
where: short stacking energy: -70.624
Base-Backbone interact. energy: -0.132
local terms energy: -67.441365
where:
bonds (distance) C4'-P energy: -17.347
bonds (distance) P-C4' energy: -12.793
flat angles C4'-P-C4' energy: -13.149
flat angles P-C4'-P energy: -10.183
tors. eta vs tors. theta energy: -13.969
Dist. restrs. and SS energy: 4.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 140
Temperature: 1.350000
Total energy: -182.545082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.545082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.571517 (E_RNA)
where:
Base-Base interactions energy: -124.120
where: short stacking energy: -43.058
Base-Backbone interact. energy: -0.271
local terms energy: -64.180237
where:
bonds (distance) C4'-P energy: -16.420
bonds (distance) P-C4' energy: -17.560
flat angles C4'-P-C4' energy: -19.106
flat angles P-C4'-P energy: -9.271
tors. eta vs tors. theta energy: -1.824
Dist. restrs. and SS energy: 6.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -347.123319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.123319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.180560 (E_RNA)
where:
Base-Base interactions energy: -251.976
where: short stacking energy: -96.552
Base-Backbone interact. energy: 1.702
local terms energy: -96.906447
where:
bonds (distance) C4'-P energy: -19.061
bonds (distance) P-C4' energy: -17.232
flat angles C4'-P-C4' energy: -22.910
flat angles P-C4'-P energy: -14.611
tors. eta vs tors. theta energy: -23.093
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 141
Temperature: 0.964286
Total energy: -339.228148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.228148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.310832 (E_RNA)
where:
Base-Base interactions energy: -238.289
where: short stacking energy: -94.477
Base-Backbone interact. energy: -0.236
local terms energy: -100.785851
where:
bonds (distance) C4'-P energy: -18.630
bonds (distance) P-C4' energy: -18.138
flat angles C4'-P-C4' energy: -21.075
flat angles P-C4'-P energy: -16.587
tors. eta vs tors. theta energy: -26.355
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 141
Temperature: 1.028571
Total energy: -307.140308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.140308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.205626 (E_RNA)
where:
Base-Base interactions energy: -220.140
where: short stacking energy: -81.842
Base-Backbone interact. energy: 2.097
local terms energy: -89.162974
where:
bonds (distance) C4'-P energy: -21.468
bonds (distance) P-C4' energy: -18.977
flat angles C4'-P-C4' energy: -20.759
flat angles P-C4'-P energy: -12.617
tors. eta vs tors. theta energy: -15.342
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 141
Temperature: 1.092857
Total energy: -271.406798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.406798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.747333 (E_RNA)
where:
Base-Base interactions energy: -203.117
where: short stacking energy: -74.152
Base-Backbone interact. energy: -0.181
local terms energy: -68.449543
where:
bonds (distance) C4'-P energy: -9.689
bonds (distance) P-C4' energy: -18.299
flat angles C4'-P-C4' energy: -9.830
flat angles P-C4'-P energy: -15.749
tors. eta vs tors. theta energy: -14.883
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 141
Temperature: 1.157143
Total energy: -275.060322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.060322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.223264 (E_RNA)
where:
Base-Base interactions energy: -192.118
where: short stacking energy: -70.923
Base-Backbone interact. energy: -1.147
local terms energy: -81.958302
where:
bonds (distance) C4'-P energy: -10.775
bonds (distance) P-C4' energy: -19.789
flat angles C4'-P-C4' energy: -20.530
flat angles P-C4'-P energy: -14.403
tors. eta vs tors. theta energy: -16.461
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 141
Temperature: 1.221429
Total energy: -206.573452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.573452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.051850 (E_RNA)
where:
Base-Base interactions energy: -150.381
where: short stacking energy: -61.450
Base-Backbone interact. energy: -0.999
local terms energy: -60.671679
where:
bonds (distance) C4'-P energy: -14.487
bonds (distance) P-C4' energy: -11.394
flat angles C4'-P-C4' energy: -14.918
flat angles P-C4'-P energy: -10.475
tors. eta vs tors. theta energy: -9.398
Dist. restrs. and SS energy: 5.478 (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: 3
=====================================
Write number: 141
Temperature: 1.285714
Total energy: -218.868832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.868832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.308046 (E_RNA)
where:
Base-Base interactions energy: -150.442
where: short stacking energy: -53.277
Base-Backbone interact. energy: -0.198
local terms energy: -68.668097
where:
bonds (distance) C4'-P energy: -16.404
bonds (distance) P-C4' energy: -16.473
flat angles C4'-P-C4' energy: -17.343
flat angles P-C4'-P energy: -8.254
tors. eta vs tors. theta energy: -10.195
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -178.519125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.519125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.059031 (E_RNA)
where:
Base-Base interactions energy: -127.638
where: short stacking energy: -44.040
Base-Backbone interact. energy: -0.658
local terms energy: -58.763327
where:
bonds (distance) C4'-P energy: -4.393
bonds (distance) P-C4' energy: -16.842
flat angles C4'-P-C4' energy: -12.378
flat angles P-C4'-P energy: -13.369
tors. eta vs tors. theta energy: -11.782
Dist. restrs. and SS energy: 8.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -326.613901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.613901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.721605 (E_RNA)
where:
Base-Base interactions energy: -238.955
where: short stacking energy: -91.086
Base-Backbone interact. energy: -0.264
local terms energy: -87.502977
where:
bonds (distance) C4'-P energy: -17.311
bonds (distance) P-C4' energy: -20.554
flat angles C4'-P-C4' energy: -18.150
flat angles P-C4'-P energy: -10.543
tors. eta vs tors. theta energy: -20.945
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 142
Temperature: 0.964286
Total energy: -339.548127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.548127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.638625 (E_RNA)
where:
Base-Base interactions energy: -239.094
where: short stacking energy: -88.742
Base-Backbone interact. energy: -1.059
local terms energy: -99.486171
where:
bonds (distance) C4'-P energy: -20.084
bonds (distance) P-C4' energy: -20.726
flat angles C4'-P-C4' energy: -19.767
flat angles P-C4'-P energy: -15.114
tors. eta vs tors. theta energy: -23.795
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 142
Temperature: 1.028571
Total energy: -294.891363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.891363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.891363 (E_RNA)
where:
Base-Base interactions energy: -221.073
where: short stacking energy: -81.014
Base-Backbone interact. energy: -0.470
local terms energy: -73.348786
where:
bonds (distance) C4'-P energy: -15.208
bonds (distance) P-C4' energy: -13.115
flat angles C4'-P-C4' energy: -16.190
flat angles P-C4'-P energy: -14.308
tors. eta vs tors. theta energy: -14.528
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 142
Temperature: 1.092857
Total energy: -298.024565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.024565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.106087 (E_RNA)
where:
Base-Base interactions energy: -222.632
where: short stacking energy: -84.365
Base-Backbone interact. energy: -0.551
local terms energy: -74.922217
where:
bonds (distance) C4'-P energy: -10.183
bonds (distance) P-C4' energy: -20.376
flat angles C4'-P-C4' energy: -16.379
flat angles P-C4'-P energy: -9.399
tors. eta vs tors. theta energy: -18.585
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 142
Temperature: 1.157143
Total energy: -279.413051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.413051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.568701 (E_RNA)
where:
Base-Base interactions energy: -200.775
where: short stacking energy: -88.898
Base-Backbone interact. energy: -0.247
local terms energy: -78.545838
where:
bonds (distance) C4'-P energy: -13.043
bonds (distance) P-C4' energy: -17.133
flat angles C4'-P-C4' energy: -16.772
flat angles P-C4'-P energy: -11.675
tors. eta vs tors. theta energy: -19.924
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 142
Temperature: 1.221429
Total energy: -209.692957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.692957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.909116 (E_RNA)
where:
Base-Base interactions energy: -141.778
where: short stacking energy: -47.767
Base-Backbone interact. energy: -1.122
local terms energy: -69.008660
where:
bonds (distance) C4'-P energy: -18.834
bonds (distance) P-C4' energy: -16.913
flat angles C4'-P-C4' energy: -15.019
flat angles P-C4'-P energy: -11.001
tors. eta vs tors. theta energy: -7.242
Dist. restrs. and SS energy: 2.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 142
Temperature: 1.285714
Total energy: -238.337820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.337820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.385313 (E_RNA)
where:
Base-Base interactions energy: -169.276
where: short stacking energy: -66.579
Base-Backbone interact. energy: -1.248
local terms energy: -67.860945
where:
bonds (distance) C4'-P energy: -9.435
bonds (distance) P-C4' energy: -20.069
flat angles C4'-P-C4' energy: -17.194
flat angles P-C4'-P energy: -11.971
tors. eta vs tors. theta energy: -9.191
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 142
Temperature: 1.350000
Total energy: -186.067619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.067619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.822565 (E_RNA)
where:
Base-Base interactions energy: -125.288
where: short stacking energy: -49.736
Base-Backbone interact. energy: -0.850
local terms energy: -67.684452
where:
bonds (distance) C4'-P energy: -15.680
bonds (distance) P-C4' energy: -14.939
flat angles C4'-P-C4' energy: -15.704
flat angles P-C4'-P energy: -10.177
tors. eta vs tors. theta energy: -11.184
Dist. restrs. and SS energy: 7.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -327.470984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.470984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.522525 (E_RNA)
where:
Base-Base interactions energy: -237.180
where: short stacking energy: -92.957
Base-Backbone interact. energy: -1.041
local terms energy: -89.301709
where:
bonds (distance) C4'-P energy: -12.053
bonds (distance) P-C4' energy: -19.677
flat angles C4'-P-C4' energy: -19.514
flat angles P-C4'-P energy: -16.606
tors. eta vs tors. theta energy: -21.451
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 143
Temperature: 0.964286
Total energy: -343.407317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.407317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.540659 (E_RNA)
where:
Base-Base interactions energy: -246.204
where: short stacking energy: -90.989
Base-Backbone interact. energy: -0.328
local terms energy: -97.009451
where:
bonds (distance) C4'-P energy: -22.356
bonds (distance) P-C4' energy: -17.529
flat angles C4'-P-C4' energy: -20.293
flat angles P-C4'-P energy: -12.182
tors. eta vs tors. theta energy: -24.649
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 143
Temperature: 1.028571
Total energy: -290.067325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.067325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.314525 (E_RNA)
where:
Base-Base interactions energy: -209.325
where: short stacking energy: -77.663
Base-Backbone interact. energy: -1.004
local terms energy: -79.985053
where:
bonds (distance) C4'-P energy: -19.889
bonds (distance) P-C4' energy: -17.899
flat angles C4'-P-C4' energy: -18.560
flat angles P-C4'-P energy: -6.739
tors. eta vs tors. theta energy: -16.898
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 143
Temperature: 1.092857
Total energy: -280.546099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.546099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.715078 (E_RNA)
where:
Base-Base interactions energy: -192.278
where: short stacking energy: -75.811
Base-Backbone interact. energy: -0.584
local terms energy: -87.853518
where:
bonds (distance) C4'-P energy: -17.898
bonds (distance) P-C4' energy: -19.594
flat angles C4'-P-C4' energy: -14.640
flat angles P-C4'-P energy: -16.606
tors. eta vs tors. theta energy: -19.115
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 143
Temperature: 1.157143
Total energy: -297.350099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.350099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.368241 (E_RNA)
where:
Base-Base interactions energy: -208.926
where: short stacking energy: -76.224
Base-Backbone interact. energy: 0.219
local terms energy: -88.661306
where:
bonds (distance) C4'-P energy: -18.817
bonds (distance) P-C4' energy: -20.517
flat angles C4'-P-C4' energy: -15.906
flat angles P-C4'-P energy: -18.168
tors. eta vs tors. theta energy: -15.253
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 143
Temperature: 1.221429
Total energy: -239.837809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.837809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.949761 (E_RNA)
where:
Base-Base interactions energy: -171.316
where: short stacking energy: -63.740
Base-Backbone interact. energy: -1.790
local terms energy: -66.844372
where:
bonds (distance) C4'-P energy: -14.060
bonds (distance) P-C4' energy: -20.309
flat angles C4'-P-C4' energy: -11.545
flat angles P-C4'-P energy: -10.476
tors. eta vs tors. theta energy: -10.454
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 143
Temperature: 1.285714
Total energy: -229.355817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.355817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.388919 (E_RNA)
where:
Base-Base interactions energy: -159.414
where: short stacking energy: -61.962
Base-Backbone interact. energy: 0.029
local terms energy: -71.004065
where:
bonds (distance) C4'-P energy: -17.451
bonds (distance) P-C4' energy: -14.259
flat angles C4'-P-C4' energy: -15.243
flat angles P-C4'-P energy: -13.224
tors. eta vs tors. theta energy: -10.827
Dist. restrs. and SS energy: 1.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -193.355516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.355516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.093391 (E_RNA)
where:
Base-Base interactions energy: -151.470
where: short stacking energy: -51.000
Base-Backbone interact. energy: -0.175
local terms energy: -46.447958
where:
bonds (distance) C4'-P energy: -10.659
bonds (distance) P-C4' energy: -6.213
flat angles C4'-P-C4' energy: -20.630
flat angles P-C4'-P energy: -1.569
tors. eta vs tors. theta energy: -7.377
Dist. restrs. and SS energy: 4.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -347.162318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.162318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.184882 (E_RNA)
where:
Base-Base interactions energy: -248.974
where: short stacking energy: -101.377
Base-Backbone interact. energy: -0.517
local terms energy: -97.694307
where:
bonds (distance) C4'-P energy: -17.831
bonds (distance) P-C4' energy: -16.325
flat angles C4'-P-C4' energy: -22.262
flat angles P-C4'-P energy: -16.026
tors. eta vs tors. theta energy: -25.250
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 144
Temperature: 0.964286
Total energy: -320.130490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.130490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.305364 (E_RNA)
where:
Base-Base interactions energy: -231.832
where: short stacking energy: -92.785
Base-Backbone interact. energy: 0.895
local terms energy: -89.368321
where:
bonds (distance) C4'-P energy: -15.641
bonds (distance) P-C4' energy: -17.450
flat angles C4'-P-C4' energy: -20.066
flat angles P-C4'-P energy: -14.954
tors. eta vs tors. theta energy: -21.257
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 144
Temperature: 1.028571
Total energy: -281.307547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.307547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.621559 (E_RNA)
where:
Base-Base interactions energy: -198.537
where: short stacking energy: -75.678
Base-Backbone interact. energy: -1.273
local terms energy: -81.811598
where:
bonds (distance) C4'-P energy: -20.576
bonds (distance) P-C4' energy: -14.385
flat angles C4'-P-C4' energy: -15.898
flat angles P-C4'-P energy: -11.996
tors. eta vs tors. theta energy: -18.957
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 144
Temperature: 1.092857
Total energy: -281.249738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.249738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.743825 (E_RNA)
where:
Base-Base interactions energy: -206.526
where: short stacking energy: -80.947
Base-Backbone interact. energy: -1.221
local terms energy: -73.996844
where:
bonds (distance) C4'-P energy: -19.943
bonds (distance) P-C4' energy: -18.073
flat angles C4'-P-C4' energy: -11.760
flat angles P-C4'-P energy: -10.731
tors. eta vs tors. theta energy: -13.490
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 144
Temperature: 1.157143
Total energy: -285.963973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.963973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.300197 (E_RNA)
where:
Base-Base interactions energy: -208.735
where: short stacking energy: -80.294
Base-Backbone interact. energy: -0.824
local terms energy: -76.740725
where:
bonds (distance) C4'-P energy: -17.343
bonds (distance) P-C4' energy: -20.548
flat angles C4'-P-C4' energy: -15.880
flat angles P-C4'-P energy: -7.879
tors. eta vs tors. theta energy: -15.089
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 144
Temperature: 1.221429
Total energy: -233.224754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.224754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.246487 (E_RNA)
where:
Base-Base interactions energy: -167.966
where: short stacking energy: -59.912
Base-Backbone interact. energy: 0.002
local terms energy: -65.283153
where:
bonds (distance) C4'-P energy: -17.519
bonds (distance) P-C4' energy: -14.657
flat angles C4'-P-C4' energy: -16.644
flat angles P-C4'-P energy: -9.492
tors. eta vs tors. theta energy: -6.972
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 144
Temperature: 1.285714
Total energy: -212.160825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.160825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.482161 (E_RNA)
where:
Base-Base interactions energy: -150.237
where: short stacking energy: -63.024
Base-Backbone interact. energy: -0.987
local terms energy: -72.257984
where:
bonds (distance) C4'-P energy: -12.917
bonds (distance) P-C4' energy: -17.100
flat angles C4'-P-C4' energy: -22.903
flat angles P-C4'-P energy: -9.334
tors. eta vs tors. theta energy: -10.004
Dist. restrs. and SS energy: 11.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -228.380119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.380119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.790145 (E_RNA)
where:
Base-Base interactions energy: -151.126
where: short stacking energy: -61.595
Base-Backbone interact. energy: -0.667
local terms energy: -76.997345
where:
bonds (distance) C4'-P energy: -21.025
bonds (distance) P-C4' energy: -21.550
flat angles C4'-P-C4' energy: -13.930
flat angles P-C4'-P energy: -10.441
tors. eta vs tors. theta energy: -10.052
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -344.736626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.736626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.820753 (E_RNA)
where:
Base-Base interactions energy: -247.067
where: short stacking energy: -100.845
Base-Backbone interact. energy: 1.593
local terms energy: -99.346106
where:
bonds (distance) C4'-P energy: -19.493
bonds (distance) P-C4' energy: -21.517
flat angles C4'-P-C4' energy: -22.107
flat angles P-C4'-P energy: -11.112
tors. eta vs tors. theta energy: -25.117
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 145
Temperature: 0.964286
Total energy: -320.949885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.949885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.963404 (E_RNA)
where:
Base-Base interactions energy: -226.462
where: short stacking energy: -81.298
Base-Backbone interact. energy: -0.478
local terms energy: -94.023561
where:
bonds (distance) C4'-P energy: -15.981
bonds (distance) P-C4' energy: -19.048
flat angles C4'-P-C4' energy: -21.096
flat angles P-C4'-P energy: -15.638
tors. eta vs tors. theta energy: -22.261
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 145
Temperature: 1.028571
Total energy: -291.657304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.657304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.882567 (E_RNA)
where:
Base-Base interactions energy: -207.318
where: short stacking energy: -78.497
Base-Backbone interact. energy: -0.277
local terms energy: -84.288115
where:
bonds (distance) C4'-P energy: -15.215
bonds (distance) P-C4' energy: -14.773
flat angles C4'-P-C4' energy: -21.538
flat angles P-C4'-P energy: -15.239
tors. eta vs tors. theta energy: -17.524
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 145
Temperature: 1.092857
Total energy: -306.453410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.453410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.499423 (E_RNA)
where:
Base-Base interactions energy: -230.387
where: short stacking energy: -85.279
Base-Backbone interact. energy: -0.896
local terms energy: -75.216396
where:
bonds (distance) C4'-P energy: -14.893
bonds (distance) P-C4' energy: -22.430
flat angles C4'-P-C4' energy: -14.159
flat angles P-C4'-P energy: -6.692
tors. eta vs tors. theta energy: -17.042
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 145
Temperature: 1.157143
Total energy: -278.339460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.339460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.391712 (E_RNA)
where:
Base-Base interactions energy: -205.381
where: short stacking energy: -78.839
Base-Backbone interact. energy: -0.520
local terms energy: -72.490707
where:
bonds (distance) C4'-P energy: -15.029
bonds (distance) P-C4' energy: -19.692
flat angles C4'-P-C4' energy: -16.522
flat angles P-C4'-P energy: -9.912
tors. eta vs tors. theta energy: -11.336
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 145
Temperature: 1.221429
Total energy: -230.334977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.334977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.362430 (E_RNA)
where:
Base-Base interactions energy: -162.231
where: short stacking energy: -53.135
Base-Backbone interact. energy: -0.650
local terms energy: -67.481252
where:
bonds (distance) C4'-P energy: -13.125
bonds (distance) P-C4' energy: -17.681
flat angles C4'-P-C4' energy: -17.696
flat angles P-C4'-P energy: -10.188
tors. eta vs tors. theta energy: -8.791
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 145
Temperature: 1.285714
Total energy: -213.204706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.204706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.076380 (E_RNA)
where:
Base-Base interactions energy: -155.372
where: short stacking energy: -60.701
Base-Backbone interact. energy: -0.245
local terms energy: -66.458767
where:
bonds (distance) C4'-P energy: -15.841
bonds (distance) P-C4' energy: -16.293
flat angles C4'-P-C4' energy: -18.636
flat angles P-C4'-P energy: -6.150
tors. eta vs tors. theta energy: -9.538
Dist. restrs. and SS energy: 8.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -192.550138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.550138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.435298 (E_RNA)
where:
Base-Base interactions energy: -128.843
where: short stacking energy: -43.193
Base-Backbone interact. energy: 0.914
local terms energy: -65.505712
where:
bonds (distance) C4'-P energy: -14.371
bonds (distance) P-C4' energy: -22.824
flat angles C4'-P-C4' energy: -12.808
flat angles P-C4'-P energy: -9.274
tors. eta vs tors. theta energy: -6.229
Dist. restrs. and SS energy: 0.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -348.664209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.664209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.670641 (E_RNA)
where:
Base-Base interactions energy: -255.992
where: short stacking energy: -104.766
Base-Backbone interact. energy: -0.189
local terms energy: -92.490129
where:
bonds (distance) C4'-P energy: -13.727
bonds (distance) P-C4' energy: -17.831
flat angles C4'-P-C4' energy: -23.014
flat angles P-C4'-P energy: -13.124
tors. eta vs tors. theta energy: -24.795
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 146
Temperature: 0.964286
Total energy: -307.188942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.188942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.210740 (E_RNA)
where:
Base-Base interactions energy: -217.994
where: short stacking energy: -86.780
Base-Backbone interact. energy: -1.457
local terms energy: -87.759225
where:
bonds (distance) C4'-P energy: -17.812
bonds (distance) P-C4' energy: -16.596
flat angles C4'-P-C4' energy: -19.797
flat angles P-C4'-P energy: -14.090
tors. eta vs tors. theta energy: -19.464
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 146
Temperature: 1.028571
Total energy: -295.092707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.092707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.272361 (E_RNA)
where:
Base-Base interactions energy: -215.615
where: short stacking energy: -79.302
Base-Backbone interact. energy: -0.269
local terms energy: -79.387779
where:
bonds (distance) C4'-P energy: -21.223
bonds (distance) P-C4' energy: -20.020
flat angles C4'-P-C4' energy: -14.432
flat angles P-C4'-P energy: -5.163
tors. eta vs tors. theta energy: -18.549
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 146
Temperature: 1.092857
Total energy: -278.757897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.757897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.076935 (E_RNA)
where:
Base-Base interactions energy: -196.863
where: short stacking energy: -80.728
Base-Backbone interact. energy: 0.323
local terms energy: -82.537420
where:
bonds (distance) C4'-P energy: -18.309
bonds (distance) P-C4' energy: -14.335
flat angles C4'-P-C4' energy: -13.623
flat angles P-C4'-P energy: -17.527
tors. eta vs tors. theta energy: -18.743
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 146
Temperature: 1.157143
Total energy: -285.884690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.884690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.942423 (E_RNA)
where:
Base-Base interactions energy: -209.812
where: short stacking energy: -75.261
Base-Backbone interact. energy: -0.734
local terms energy: -75.396586
where:
bonds (distance) C4'-P energy: -21.285
bonds (distance) P-C4' energy: -19.086
flat angles C4'-P-C4' energy: -13.993
flat angles P-C4'-P energy: -6.329
tors. eta vs tors. theta energy: -14.703
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 146
Temperature: 1.221429
Total energy: -235.743492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.743492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.162584 (E_RNA)
where:
Base-Base interactions energy: -178.154
where: short stacking energy: -62.561
Base-Backbone interact. energy: 2.143
local terms energy: -60.151120
where:
bonds (distance) C4'-P energy: -18.626
bonds (distance) P-C4' energy: -16.260
flat angles C4'-P-C4' energy: -14.329
flat angles P-C4'-P energy: -5.456
tors. eta vs tors. theta energy: -5.479
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 146
Temperature: 1.285714
Total energy: -206.644264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.644264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.547641 (E_RNA)
where:
Base-Base interactions energy: -138.930
where: short stacking energy: -46.941
Base-Backbone interact. energy: 0.142
local terms energy: -69.759690
where:
bonds (distance) C4'-P energy: -13.912
bonds (distance) P-C4' energy: -16.300
flat angles C4'-P-C4' energy: -16.097
flat angles P-C4'-P energy: -11.804
tors. eta vs tors. theta energy: -11.646
Dist. restrs. and SS energy: 1.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 146
Temperature: 1.350000
Total energy: -200.033067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.033067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.426345 (E_RNA)
where:
Base-Base interactions energy: -139.713
where: short stacking energy: -60.096
Base-Backbone interact. energy: -0.290
local terms energy: -69.423472
where:
bonds (distance) C4'-P energy: -11.322
bonds (distance) P-C4' energy: -21.181
flat angles C4'-P-C4' energy: -15.500
flat angles P-C4'-P energy: -11.852
tors. eta vs tors. theta energy: -9.569
Dist. restrs. and SS energy: 9.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -349.781192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.781192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.924723 (E_RNA)
where:
Base-Base interactions energy: -256.534
where: short stacking energy: -103.318
Base-Backbone interact. energy: -0.183
local terms energy: -93.208073
where:
bonds (distance) C4'-P energy: -17.475
bonds (distance) P-C4' energy: -18.308
flat angles C4'-P-C4' energy: -20.600
flat angles P-C4'-P energy: -11.088
tors. eta vs tors. theta energy: -25.737
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 147
Temperature: 0.964286
Total energy: -313.231245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.231245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.271260 (E_RNA)
where:
Base-Base interactions energy: -226.687
where: short stacking energy: -89.362
Base-Backbone interact. energy: -0.323
local terms energy: -86.261394
where:
bonds (distance) C4'-P energy: -14.806
bonds (distance) P-C4' energy: -18.027
flat angles C4'-P-C4' energy: -19.500
flat angles P-C4'-P energy: -14.526
tors. eta vs tors. theta energy: -19.403
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 147
Temperature: 1.028571
Total energy: -285.903616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.903616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.996257 (E_RNA)
where:
Base-Base interactions energy: -207.102
where: short stacking energy: -69.036
Base-Backbone interact. energy: -0.452
local terms energy: -78.442291
where:
bonds (distance) C4'-P energy: -21.557
bonds (distance) P-C4' energy: -15.485
flat angles C4'-P-C4' energy: -15.249
flat angles P-C4'-P energy: -8.828
tors. eta vs tors. theta energy: -17.324
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 147
Temperature: 1.092857
Total energy: -305.452641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.452641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.506626 (E_RNA)
where:
Base-Base interactions energy: -226.780
where: short stacking energy: -85.880
Base-Backbone interact. energy: -0.787
local terms energy: -77.939956
where:
bonds (distance) C4'-P energy: -14.987
bonds (distance) P-C4' energy: -18.348
flat angles C4'-P-C4' energy: -15.623
flat angles P-C4'-P energy: -13.933
tors. eta vs tors. theta energy: -15.048
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 147
Temperature: 1.157143
Total energy: -291.590025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.590025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.914075 (E_RNA)
where:
Base-Base interactions energy: -211.727
where: short stacking energy: -84.074
Base-Backbone interact. energy: -0.646
local terms energy: -79.540892
where:
bonds (distance) C4'-P energy: -9.254
bonds (distance) P-C4' energy: -18.300
flat angles C4'-P-C4' energy: -17.666
flat angles P-C4'-P energy: -11.744
tors. eta vs tors. theta energy: -22.578
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 147
Temperature: 1.221429
Total energy: -241.631600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.631600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.086767 (E_RNA)
where:
Base-Base interactions energy: -177.999
where: short stacking energy: -71.057
Base-Backbone interact. energy: -0.182
local terms energy: -63.906182
where:
bonds (distance) C4'-P energy: -14.016
bonds (distance) P-C4' energy: -7.587
flat angles C4'-P-C4' energy: -18.935
flat angles P-C4'-P energy: -9.208
tors. eta vs tors. theta energy: -14.160
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 147
Temperature: 1.285714
Total energy: -241.735785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.735785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.758829 (E_RNA)
where:
Base-Base interactions energy: -173.548
where: short stacking energy: -65.081
Base-Backbone interact. energy: -0.285
local terms energy: -67.925164
where:
bonds (distance) C4'-P energy: -10.355
bonds (distance) P-C4' energy: -20.461
flat angles C4'-P-C4' energy: -15.367
flat angles P-C4'-P energy: -12.980
tors. eta vs tors. theta energy: -8.763
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -212.865394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.865394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.272624 (E_RNA)
where:
Base-Base interactions energy: -155.219
where: short stacking energy: -62.732
Base-Backbone interact. energy: 2.119
local terms energy: -67.173489
where:
bonds (distance) C4'-P energy: -15.277
bonds (distance) P-C4' energy: -21.842
flat angles C4'-P-C4' energy: -14.236
flat angles P-C4'-P energy: -5.054
tors. eta vs tors. theta energy: -10.765
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: 1, replica: 5
=====================================
Write number: 148
Temperature: 0.900000
Total energy: -351.300705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.300705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.372475 (E_RNA)
where:
Base-Base interactions energy: -247.528
where: short stacking energy: -101.380
Base-Backbone interact. energy: 0.386
local terms energy: -104.230301
where:
bonds (distance) C4'-P energy: -20.345
bonds (distance) P-C4' energy: -17.414
flat angles C4'-P-C4' energy: -22.303
flat angles P-C4'-P energy: -16.589
tors. eta vs tors. theta energy: -27.578
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 148
Temperature: 0.964286
Total energy: -316.176325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.176325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.337999 (E_RNA)
where:
Base-Base interactions energy: -221.589
where: short stacking energy: -85.858
Base-Backbone interact. energy: -1.476
local terms energy: -93.272973
where:
bonds (distance) C4'-P energy: -13.933
bonds (distance) P-C4' energy: -18.607
flat angles C4'-P-C4' energy: -20.069
flat angles P-C4'-P energy: -16.703
tors. eta vs tors. theta energy: -23.961
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 148
Temperature: 1.028571
Total energy: -319.284018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.284018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.318432 (E_RNA)
where:
Base-Base interactions energy: -236.265
where: short stacking energy: -91.140
Base-Backbone interact. energy: -0.563
local terms energy: -82.489629
where:
bonds (distance) C4'-P energy: -18.447
bonds (distance) P-C4' energy: -14.339
flat angles C4'-P-C4' energy: -19.574
flat angles P-C4'-P energy: -14.663
tors. eta vs tors. theta energy: -15.468
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 148
Temperature: 1.092857
Total energy: -278.336869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.336869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.428364 (E_RNA)
where:
Base-Base interactions energy: -196.183
where: short stacking energy: -70.837
Base-Backbone interact. energy: -2.258
local terms energy: -79.987827
where:
bonds (distance) C4'-P energy: -18.231
bonds (distance) P-C4' energy: -16.183
flat angles C4'-P-C4' energy: -18.221
flat angles P-C4'-P energy: -11.016
tors. eta vs tors. theta energy: -16.337
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 148
Temperature: 1.157143
Total energy: -286.258718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.258718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.359817 (E_RNA)
where:
Base-Base interactions energy: -198.874
where: short stacking energy: -73.185
Base-Backbone interact. energy: -0.438
local terms energy: -87.047946
where:
bonds (distance) C4'-P energy: -19.861
bonds (distance) P-C4' energy: -21.129
flat angles C4'-P-C4' energy: -12.783
flat angles P-C4'-P energy: -14.891
tors. eta vs tors. theta energy: -18.384
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 148
Temperature: 1.221429
Total energy: -273.427035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.427035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.761907 (E_RNA)
where:
Base-Base interactions energy: -190.436
where: short stacking energy: -74.291
Base-Backbone interact. energy: -0.021
local terms energy: -83.304686
where:
bonds (distance) C4'-P energy: -16.772
bonds (distance) P-C4' energy: -13.817
flat angles C4'-P-C4' energy: -19.819
flat angles P-C4'-P energy: -15.617
tors. eta vs tors. theta energy: -17.279
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 148
Temperature: 1.285714
Total energy: -214.319442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.319442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.228665 (E_RNA)
where:
Base-Base interactions energy: -152.431
where: short stacking energy: -62.650
Base-Backbone interact. energy: -0.545
local terms energy: -75.252706
where:
bonds (distance) C4'-P energy: -15.753
bonds (distance) P-C4' energy: -18.667
flat angles C4'-P-C4' energy: -15.778
flat angles P-C4'-P energy: -12.196
tors. eta vs tors. theta energy: -12.858
Dist. restrs. and SS energy: 13.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -225.450113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.450113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.571186 (E_RNA)
where:
Base-Base interactions energy: -164.220
where: short stacking energy: -56.217
Base-Backbone interact. energy: -1.215
local terms energy: -60.136529
where:
bonds (distance) C4'-P energy: -11.520
bonds (distance) P-C4' energy: -19.344
flat angles C4'-P-C4' energy: -12.699
flat angles P-C4'-P energy: -11.973
tors. eta vs tors. theta energy: -4.601
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 149
Temperature: 0.900000
Total energy: -339.876357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.876357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.078280 (E_RNA)
where:
Base-Base interactions energy: -243.384
where: short stacking energy: -96.411
Base-Backbone interact. energy: 1.573
local terms energy: -98.267255
where:
bonds (distance) C4'-P energy: -16.103
bonds (distance) P-C4' energy: -20.305
flat angles C4'-P-C4' energy: -21.040
flat angles P-C4'-P energy: -17.952
tors. eta vs tors. theta energy: -22.868
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 149
Temperature: 0.964286
Total energy: -310.374787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.374787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.525646 (E_RNA)
where:
Base-Base interactions energy: -232.612
where: short stacking energy: -77.135
Base-Backbone interact. energy: -1.673
local terms energy: -76.240552
where:
bonds (distance) C4'-P energy: -18.589
bonds (distance) P-C4' energy: -17.553
flat angles C4'-P-C4' energy: -19.765
flat angles P-C4'-P energy: -8.994
tors. eta vs tors. theta energy: -11.339
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 149
Temperature: 1.028571
Total energy: -314.771913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.771913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.944986 (E_RNA)
where:
Base-Base interactions energy: -219.728
where: short stacking energy: -80.415
Base-Backbone interact. energy: 0.122
local terms energy: -95.339554
where:
bonds (distance) C4'-P energy: -23.231
bonds (distance) P-C4' energy: -14.699
flat angles C4'-P-C4' energy: -18.879
flat angles P-C4'-P energy: -14.444
tors. eta vs tors. theta energy: -24.087
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 149
Temperature: 1.092857
Total energy: -298.592474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.592474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.674381 (E_RNA)
where:
Base-Base interactions energy: -210.000
where: short stacking energy: -81.667
Base-Backbone interact. energy: -0.217
local terms energy: -88.458073
where:
bonds (distance) C4'-P energy: -17.760
bonds (distance) P-C4' energy: -20.821
flat angles C4'-P-C4' energy: -16.904
flat angles P-C4'-P energy: -15.296
tors. eta vs tors. theta energy: -17.677
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 149
Temperature: 1.157143
Total energy: -275.713323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.713323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.382616 (E_RNA)
where:
Base-Base interactions energy: -200.731
where: short stacking energy: -76.331
Base-Backbone interact. energy: -1.347
local terms energy: -74.304165
where:
bonds (distance) C4'-P energy: -13.701
bonds (distance) P-C4' energy: -16.748
flat angles C4'-P-C4' energy: -17.567
flat angles P-C4'-P energy: -11.625
tors. eta vs tors. theta energy: -14.664
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 149
Temperature: 1.221429
Total energy: -221.357373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.357373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.759518 (E_RNA)
where:
Base-Base interactions energy: -161.371
where: short stacking energy: -64.023
Base-Backbone interact. energy: -0.967
local terms energy: -67.421709
where:
bonds (distance) C4'-P energy: -10.409
bonds (distance) P-C4' energy: -14.437
flat angles C4'-P-C4' energy: -18.247
flat angles P-C4'-P energy: -11.362
tors. eta vs tors. theta energy: -12.968
Dist. restrs. and SS energy: 8.402 (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: 6
=====================================
Write number: 149
Temperature: 1.285714
Total energy: -251.125432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.125432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.442904 (E_RNA)
where:
Base-Base interactions energy: -169.397
where: short stacking energy: -64.413
Base-Backbone interact. energy: 1.925
local terms energy: -83.971578
where:
bonds (distance) C4'-P energy: -19.728
bonds (distance) P-C4' energy: -16.649
flat angles C4'-P-C4' energy: -24.093
flat angles P-C4'-P energy: -8.939
tors. eta vs tors. theta energy: -14.561
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 149
Temperature: 1.350000
Total energy: -225.187039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.187039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.194404 (E_RNA)
where:
Base-Base interactions energy: -164.739
where: short stacking energy: -62.030
Base-Backbone interact. energy: 0.613
local terms energy: -61.068703
where:
bonds (distance) C4'-P energy: -7.644
bonds (distance) P-C4' energy: -17.099
flat angles C4'-P-C4' energy: -16.178
flat angles P-C4'-P energy: -12.486
tors. eta vs tors. theta energy: -7.662
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -336.090365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.090365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.209098 (E_RNA)
where:
Base-Base interactions energy: -247.743
where: short stacking energy: -97.016
Base-Backbone interact. energy: 0.059
local terms energy: -88.524945
where:
bonds (distance) C4'-P energy: -15.420
bonds (distance) P-C4' energy: -18.456
flat angles C4'-P-C4' energy: -18.622
flat angles P-C4'-P energy: -12.504
tors. eta vs tors. theta energy: -23.523
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 150
Temperature: 0.964286
Total energy: -314.895822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.895822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.108651 (E_RNA)
where:
Base-Base interactions energy: -229.894
where: short stacking energy: -90.409
Base-Backbone interact. energy: -1.272
local terms energy: -83.942812
where:
bonds (distance) C4'-P energy: -16.833
bonds (distance) P-C4' energy: -16.688
flat angles C4'-P-C4' energy: -21.696
flat angles P-C4'-P energy: -13.055
tors. eta vs tors. theta energy: -15.670
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 150
Temperature: 1.028571
Total energy: -310.512324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.512324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.824122 (E_RNA)
where:
Base-Base interactions energy: -227.052
where: short stacking energy: -80.767
Base-Backbone interact. energy: -0.409
local terms energy: -83.363334
where:
bonds (distance) C4'-P energy: -14.910
bonds (distance) P-C4' energy: -16.038
flat angles C4'-P-C4' energy: -14.376
flat angles P-C4'-P energy: -13.238
tors. eta vs tors. theta energy: -24.801
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 150
Temperature: 1.092857
Total energy: -310.835360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.835360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.128785 (E_RNA)
where:
Base-Base interactions energy: -224.287
where: short stacking energy: -88.627
Base-Backbone interact. energy: 2.032
local terms energy: -88.873955
where:
bonds (distance) C4'-P energy: -18.249
bonds (distance) P-C4' energy: -15.744
flat angles C4'-P-C4' energy: -16.999
flat angles P-C4'-P energy: -16.944
tors. eta vs tors. theta energy: -20.938
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 150
Temperature: 1.157143
Total energy: -282.058354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.058354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.301453 (E_RNA)
where:
Base-Base interactions energy: -203.934
where: short stacking energy: -67.704
Base-Backbone interact. energy: -2.969
local terms energy: -75.398383
where:
bonds (distance) C4'-P energy: -21.131
bonds (distance) P-C4' energy: -14.650
flat angles C4'-P-C4' energy: -12.954
flat angles P-C4'-P energy: -13.662
tors. eta vs tors. theta energy: -13.001
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 150
Temperature: 1.221429
Total energy: -244.235761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.235761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.986644 (E_RNA)
where:
Base-Base interactions energy: -170.794
where: short stacking energy: -70.541
Base-Backbone interact. energy: -0.574
local terms energy: -80.619305
where:
bonds (distance) C4'-P energy: -17.691
bonds (distance) P-C4' energy: -16.119
flat angles C4'-P-C4' energy: -17.892
flat angles P-C4'-P energy: -10.517
tors. eta vs tors. theta energy: -18.401
Dist. restrs. and SS energy: 7.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 150
Temperature: 1.285714
Total energy: -231.988081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.988081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.481806 (E_RNA)
where:
Base-Base interactions energy: -164.788
where: short stacking energy: -55.944
Base-Backbone interact. energy: 1.638
local terms energy: -69.332005
where:
bonds (distance) C4'-P energy: -15.895
bonds (distance) P-C4' energy: -15.477
flat angles C4'-P-C4' energy: -14.262
flat angles P-C4'-P energy: -18.298
tors. eta vs tors. theta energy: -5.399
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -245.807381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.807381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.196159 (E_RNA)
where:
Base-Base interactions energy: -178.349
where: short stacking energy: -69.803
Base-Backbone interact. energy: -1.038
local terms energy: -66.808369
where:
bonds (distance) C4'-P energy: -10.868
bonds (distance) P-C4' energy: -17.341
flat angles C4'-P-C4' energy: -9.923
flat angles P-C4'-P energy: -13.204
tors. eta vs tors. theta energy: -15.472
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -339.778995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.778995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.803297 (E_RNA)
where:
Base-Base interactions energy: -250.781
where: short stacking energy: -91.382
Base-Backbone interact. energy: 0.977
local terms energy: -89.999970
where:
bonds (distance) C4'-P energy: -16.441
bonds (distance) P-C4' energy: -19.140
flat angles C4'-P-C4' energy: -20.132
flat angles P-C4'-P energy: -12.007
tors. eta vs tors. theta energy: -22.279
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 151
Temperature: 0.964286
Total energy: -315.916804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.916804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.102199 (E_RNA)
where:
Base-Base interactions energy: -226.915
where: short stacking energy: -87.568
Base-Backbone interact. energy: 0.193
local terms energy: -89.380802
where:
bonds (distance) C4'-P energy: -20.503
bonds (distance) P-C4' energy: -12.980
flat angles C4'-P-C4' energy: -21.637
flat angles P-C4'-P energy: -12.875
tors. eta vs tors. theta energy: -21.386
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 151
Temperature: 1.028571
Total energy: -304.979883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.979883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.995288 (E_RNA)
where:
Base-Base interactions energy: -225.643
where: short stacking energy: -83.608
Base-Backbone interact. energy: -1.481
local terms energy: -77.870844
where:
bonds (distance) C4'-P energy: -18.706
bonds (distance) P-C4' energy: -18.357
flat angles C4'-P-C4' energy: -18.027
flat angles P-C4'-P energy: -5.781
tors. eta vs tors. theta energy: -16.999
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 151
Temperature: 1.092857
Total energy: -288.031397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.031397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.275389 (E_RNA)
where:
Base-Base interactions energy: -214.502
where: short stacking energy: -69.583
Base-Backbone interact. energy: 2.119
local terms energy: -75.892312
where:
bonds (distance) C4'-P energy: -17.104
bonds (distance) P-C4' energy: -24.431
flat angles C4'-P-C4' energy: -14.044
flat angles P-C4'-P energy: -7.053
tors. eta vs tors. theta energy: -13.261
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 151
Temperature: 1.157143
Total energy: -292.642920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.642920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.847636 (E_RNA)
where:
Base-Base interactions energy: -211.610
where: short stacking energy: -76.648
Base-Backbone interact. energy: 2.584
local terms energy: -83.821324
where:
bonds (distance) C4'-P energy: -19.738
bonds (distance) P-C4' energy: -15.720
flat angles C4'-P-C4' energy: -17.630
flat angles P-C4'-P energy: -8.933
tors. eta vs tors. theta energy: -21.800
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 151
Temperature: 1.221429
Total energy: -240.170619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.170619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.107643 (E_RNA)
where:
Base-Base interactions energy: -168.787
where: short stacking energy: -64.168
Base-Backbone interact. energy: -0.329
local terms energy: -79.991753
where:
bonds (distance) C4'-P energy: -9.850
bonds (distance) P-C4' energy: -15.899
flat angles C4'-P-C4' energy: -19.306
flat angles P-C4'-P energy: -17.098
tors. eta vs tors. theta energy: -17.838
Dist. restrs. and SS energy: 8.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 151
Temperature: 1.285714
Total energy: -225.940931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.940931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.997065 (E_RNA)
where:
Base-Base interactions energy: -171.671
where: short stacking energy: -64.091
Base-Backbone interact. energy: -0.539
local terms energy: -54.787170
where:
bonds (distance) C4'-P energy: -12.606
bonds (distance) P-C4' energy: -12.152
flat angles C4'-P-C4' energy: -14.583
flat angles P-C4'-P energy: -3.832
tors. eta vs tors. theta energy: -11.615
Dist. restrs. and SS energy: 1.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -262.203689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.203689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.856873 (E_RNA)
where:
Base-Base interactions energy: -191.877
where: short stacking energy: -79.768
Base-Backbone interact. energy: -0.553
local terms energy: -70.426603
where:
bonds (distance) C4'-P energy: -9.370
bonds (distance) P-C4' energy: -17.784
flat angles C4'-P-C4' energy: -17.866
flat angles P-C4'-P energy: -8.035
tors. eta vs tors. theta energy: -17.371
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 152
Temperature: 0.900000
Total energy: -338.904285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.904285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.916838 (E_RNA)
where:
Base-Base interactions energy: -250.690
where: short stacking energy: -91.894
Base-Backbone interact. energy: 1.875
local terms energy: -90.101522
where:
bonds (distance) C4'-P energy: -9.580
bonds (distance) P-C4' energy: -19.114
flat angles C4'-P-C4' energy: -20.969
flat angles P-C4'-P energy: -16.868
tors. eta vs tors. theta energy: -23.570
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 152
Temperature: 0.964286
Total energy: -308.836128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.836128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.958444 (E_RNA)
where:
Base-Base interactions energy: -225.239
where: short stacking energy: -87.972
Base-Backbone interact. energy: -0.577
local terms energy: -83.142192
where:
bonds (distance) C4'-P energy: -13.962
bonds (distance) P-C4' energy: -19.604
flat angles C4'-P-C4' energy: -18.614
flat angles P-C4'-P energy: -14.555
tors. eta vs tors. theta energy: -16.407
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 152
Temperature: 1.028571
Total energy: -303.441032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.441032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.739251 (E_RNA)
where:
Base-Base interactions energy: -210.741
where: short stacking energy: -84.835
Base-Backbone interact. energy: -1.354
local terms energy: -91.644407
where:
bonds (distance) C4'-P energy: -16.438
bonds (distance) P-C4' energy: -21.597
flat angles C4'-P-C4' energy: -20.551
flat angles P-C4'-P energy: -16.895
tors. eta vs tors. theta energy: -16.164
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 152
Temperature: 1.092857
Total energy: -284.522776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.522776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.646624 (E_RNA)
where:
Base-Base interactions energy: -209.143
where: short stacking energy: -67.893
Base-Backbone interact. energy: -0.480
local terms energy: -75.024138
where:
bonds (distance) C4'-P energy: -13.403
bonds (distance) P-C4' energy: -15.489
flat angles C4'-P-C4' energy: -18.990
flat angles P-C4'-P energy: -13.322
tors. eta vs tors. theta energy: -13.820
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 152
Temperature: 1.157143
Total energy: -287.327667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.327667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.418660 (E_RNA)
where:
Base-Base interactions energy: -207.658
where: short stacking energy: -76.269
Base-Backbone interact. energy: -0.648
local terms energy: -79.112726
where:
bonds (distance) C4'-P energy: -13.572
bonds (distance) P-C4' energy: -20.056
flat angles C4'-P-C4' energy: -20.919
flat angles P-C4'-P energy: -6.849
tors. eta vs tors. theta energy: -17.717
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 152
Temperature: 1.221429
Total energy: -236.070808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.070808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.590894 (E_RNA)
where:
Base-Base interactions energy: -169.551
where: short stacking energy: -77.234
Base-Backbone interact. energy: -0.589
local terms energy: -74.451346
where:
bonds (distance) C4'-P energy: -8.864
bonds (distance) P-C4' energy: -18.178
flat angles C4'-P-C4' energy: -18.403
flat angles P-C4'-P energy: -12.143
tors. eta vs tors. theta energy: -16.864
Dist. restrs. and SS energy: 8.520 (S_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: 152
Temperature: 1.285714
Total energy: -267.591378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.591378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.715479 (E_RNA)
where:
Base-Base interactions energy: -191.602
where: short stacking energy: -71.203
Base-Backbone interact. energy: -0.846
local terms energy: -75.267724
where:
bonds (distance) C4'-P energy: -18.903
bonds (distance) P-C4' energy: -20.608
flat angles C4'-P-C4' energy: -16.730
flat angles P-C4'-P energy: -5.195
tors. eta vs tors. theta energy: -13.831
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 152
Temperature: 1.350000
Total energy: -231.556346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.556346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.600684 (E_RNA)
where:
Base-Base interactions energy: -161.736
where: short stacking energy: -56.580
Base-Backbone interact. energy: 0.212
local terms energy: -70.076488
where:
bonds (distance) C4'-P energy: -16.640
bonds (distance) P-C4' energy: -18.023
flat angles C4'-P-C4' energy: -16.603
flat angles P-C4'-P energy: -12.042
tors. eta vs tors. theta energy: -6.769
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -337.170602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.170602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.246560 (E_RNA)
where:
Base-Base interactions energy: -245.921
where: short stacking energy: -95.131
Base-Backbone interact. energy: 0.795
local terms energy: -92.119937
where:
bonds (distance) C4'-P energy: -16.692
bonds (distance) P-C4' energy: -16.306
flat angles C4'-P-C4' energy: -20.760
flat angles P-C4'-P energy: -13.886
tors. eta vs tors. theta energy: -24.475
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 153
Temperature: 0.964286
Total energy: -320.401683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.401683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.549441 (E_RNA)
where:
Base-Base interactions energy: -234.182
where: short stacking energy: -90.806
Base-Backbone interact. energy: -0.345
local terms energy: -86.022648
where:
bonds (distance) C4'-P energy: -12.232
bonds (distance) P-C4' energy: -20.865
flat angles C4'-P-C4' energy: -20.186
flat angles P-C4'-P energy: -14.026
tors. eta vs tors. theta energy: -18.713
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 153
Temperature: 1.028571
Total energy: -297.497031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.497031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.591069 (E_RNA)
where:
Base-Base interactions energy: -218.465
where: short stacking energy: -87.327
Base-Backbone interact. energy: -1.409
local terms energy: -77.717749
where:
bonds (distance) C4'-P energy: -14.314
bonds (distance) P-C4' energy: -19.225
flat angles C4'-P-C4' energy: -14.537
flat angles P-C4'-P energy: -12.915
tors. eta vs tors. theta energy: -16.727
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 153
Temperature: 1.092857
Total energy: -298.239861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.239861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.326142 (E_RNA)
where:
Base-Base interactions energy: -215.938
where: short stacking energy: -83.196
Base-Backbone interact. energy: -0.760
local terms energy: -81.628026
where:
bonds (distance) C4'-P energy: -19.802
bonds (distance) P-C4' energy: -13.405
flat angles C4'-P-C4' energy: -18.977
flat angles P-C4'-P energy: -11.456
tors. eta vs tors. theta energy: -17.989
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 153
Temperature: 1.157143
Total energy: -288.129124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.129124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.132141 (E_RNA)
where:
Base-Base interactions energy: -209.587
where: short stacking energy: -75.233
Base-Backbone interact. energy: -0.509
local terms energy: -78.036431
where:
bonds (distance) C4'-P energy: -16.159
bonds (distance) P-C4' energy: -18.081
flat angles C4'-P-C4' energy: -14.341
flat angles P-C4'-P energy: -14.264
tors. eta vs tors. theta energy: -15.191
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 153
Temperature: 1.221429
Total energy: -267.569199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.569199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.598403 (E_RNA)
where:
Base-Base interactions energy: -185.653
where: short stacking energy: -61.070
Base-Backbone interact. energy: -0.381
local terms energy: -81.564172
where:
bonds (distance) C4'-P energy: -18.502
bonds (distance) P-C4' energy: -20.578
flat angles C4'-P-C4' energy: -20.986
flat angles P-C4'-P energy: -9.932
tors. eta vs tors. theta energy: -11.567
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 153
Temperature: 1.285714
Total energy: -236.262832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.262832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.288360 (E_RNA)
where:
Base-Base interactions energy: -160.505
where: short stacking energy: -73.235
Base-Backbone interact. energy: -0.849
local terms energy: -82.934046
where:
bonds (distance) C4'-P energy: -17.211
bonds (distance) P-C4' energy: -18.165
flat angles C4'-P-C4' energy: -18.012
flat angles P-C4'-P energy: -13.075
tors. eta vs tors. theta energy: -16.471
Dist. restrs. and SS energy: 8.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -209.979251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.979251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.365473 (E_RNA)
where:
Base-Base interactions energy: -161.221
where: short stacking energy: -53.731
Base-Backbone interact. energy: 0.154
local terms energy: -49.298145
where:
bonds (distance) C4'-P energy: -7.691
bonds (distance) P-C4' energy: -12.892
flat angles C4'-P-C4' energy: -17.998
flat angles P-C4'-P energy: -3.078
tors. eta vs tors. theta energy: -7.639
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -339.237039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.237039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.250290 (E_RNA)
where:
Base-Base interactions energy: -251.458
where: short stacking energy: -98.301
Base-Backbone interact. energy: 0.720
local terms energy: -88.511820
where:
bonds (distance) C4'-P energy: -16.494
bonds (distance) P-C4' energy: -17.053
flat angles C4'-P-C4' energy: -21.309
flat angles P-C4'-P energy: -12.529
tors. eta vs tors. theta energy: -21.127
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 154
Temperature: 0.964286
Total energy: -326.038506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.038506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.106132 (E_RNA)
where:
Base-Base interactions energy: -235.115
where: short stacking energy: -94.296
Base-Backbone interact. energy: -0.615
local terms energy: -90.376316
where:
bonds (distance) C4'-P energy: -18.934
bonds (distance) P-C4' energy: -19.240
flat angles C4'-P-C4' energy: -20.699
flat angles P-C4'-P energy: -10.497
tors. eta vs tors. theta energy: -21.006
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 154
Temperature: 1.028571
Total energy: -304.723533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.723533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.751531 (E_RNA)
where:
Base-Base interactions energy: -220.792
where: short stacking energy: -88.921
Base-Backbone interact. energy: -0.559
local terms energy: -83.400305
where:
bonds (distance) C4'-P energy: -17.313
bonds (distance) P-C4' energy: -19.139
flat angles C4'-P-C4' energy: -13.578
flat angles P-C4'-P energy: -11.777
tors. eta vs tors. theta energy: -21.593
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 154
Temperature: 1.092857
Total energy: -297.782862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.782862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.972072 (E_RNA)
where:
Base-Base interactions energy: -215.908
where: short stacking energy: -82.655
Base-Backbone interact. energy: -0.581
local terms energy: -81.482276
where:
bonds (distance) C4'-P energy: -17.192
bonds (distance) P-C4' energy: -16.718
flat angles C4'-P-C4' energy: -21.441
flat angles P-C4'-P energy: -12.833
tors. eta vs tors. theta energy: -13.298
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 154
Temperature: 1.157143
Total energy: -261.698205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.698205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.737531 (E_RNA)
where:
Base-Base interactions energy: -193.813
where: short stacking energy: -68.631
Base-Backbone interact. energy: -0.634
local terms energy: -67.290894
where:
bonds (distance) C4'-P energy: -13.757
bonds (distance) P-C4' energy: -19.818
flat angles C4'-P-C4' energy: -15.713
flat angles P-C4'-P energy: -9.392
tors. eta vs tors. theta energy: -8.610
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 154
Temperature: 1.221429
Total energy: -274.233636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.233636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.386801 (E_RNA)
where:
Base-Base interactions energy: -214.206
where: short stacking energy: -77.338
Base-Backbone interact. energy: -0.693
local terms energy: -59.488063
where:
bonds (distance) C4'-P energy: -10.299
bonds (distance) P-C4' energy: -14.338
flat angles C4'-P-C4' energy: -11.972
flat angles P-C4'-P energy: -7.510
tors. eta vs tors. theta energy: -15.369
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 154
Temperature: 1.285714
Total energy: -226.751639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.751639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.773250 (E_RNA)
where:
Base-Base interactions energy: -159.872
where: short stacking energy: -54.371
Base-Backbone interact. energy: -1.139
local terms energy: -65.761796
where:
bonds (distance) C4'-P energy: -15.514
bonds (distance) P-C4' energy: -16.029
flat angles C4'-P-C4' energy: -15.917
flat angles P-C4'-P energy: -11.229
tors. eta vs tors. theta energy: -7.073
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -224.994350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.994350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.625576 (E_RNA)
where:
Base-Base interactions energy: -154.139
where: short stacking energy: -62.502
Base-Backbone interact. energy: 1.167
local terms energy: -79.654162
where:
bonds (distance) C4'-P energy: -20.474
bonds (distance) P-C4' energy: -13.828
flat angles C4'-P-C4' energy: -22.391
flat angles P-C4'-P energy: -11.048
tors. eta vs tors. theta energy: -11.913
Dist. restrs. and SS energy: 7.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -342.192179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.192179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.312652 (E_RNA)
where:
Base-Base interactions energy: -249.395
where: short stacking energy: -92.197
Base-Backbone interact. energy: 0.344
local terms energy: -93.261775
where:
bonds (distance) C4'-P energy: -19.694
bonds (distance) P-C4' energy: -17.244
flat angles C4'-P-C4' energy: -22.311
flat angles P-C4'-P energy: -13.593
tors. eta vs tors. theta energy: -20.420
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 155
Temperature: 0.964286
Total energy: -312.432375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.432375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.579183 (E_RNA)
where:
Base-Base interactions energy: -224.832
where: short stacking energy: -91.962
Base-Backbone interact. energy: -0.527
local terms energy: -87.219966
where:
bonds (distance) C4'-P energy: -15.114
bonds (distance) P-C4' energy: -19.976
flat angles C4'-P-C4' energy: -17.797
flat angles P-C4'-P energy: -11.305
tors. eta vs tors. theta energy: -23.028
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 155
Temperature: 1.028571
Total energy: -313.758656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.758656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.774805 (E_RNA)
where:
Base-Base interactions energy: -229.739
where: short stacking energy: -89.066
Base-Backbone interact. energy: -1.048
local terms energy: -82.987562
where:
bonds (distance) C4'-P energy: -16.823
bonds (distance) P-C4' energy: -18.088
flat angles C4'-P-C4' energy: -18.982
flat angles P-C4'-P energy: -10.078
tors. eta vs tors. theta energy: -19.016
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 155
Temperature: 1.092857
Total energy: -291.546383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.546383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.662193 (E_RNA)
where:
Base-Base interactions energy: -205.604
where: short stacking energy: -71.634
Base-Backbone interact. energy: -1.228
local terms energy: -84.830234
where:
bonds (distance) C4'-P energy: -18.344
bonds (distance) P-C4' energy: -15.361
flat angles C4'-P-C4' energy: -21.089
flat angles P-C4'-P energy: -10.944
tors. eta vs tors. theta energy: -19.093
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 155
Temperature: 1.157143
Total energy: -260.335300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.335300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.610968 (E_RNA)
where:
Base-Base interactions energy: -182.190
where: short stacking energy: -72.384
Base-Backbone interact. energy: -0.105
local terms energy: -78.315420
where:
bonds (distance) C4'-P energy: -13.713
bonds (distance) P-C4' energy: -22.123
flat angles C4'-P-C4' energy: -13.195
flat angles P-C4'-P energy: -12.211
tors. eta vs tors. theta energy: -17.074
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 155
Temperature: 1.221429
Total energy: -279.696270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.696270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.717824 (E_RNA)
where:
Base-Base interactions energy: -201.999
where: short stacking energy: -73.924
Base-Backbone interact. energy: -0.225
local terms energy: -77.493684
where:
bonds (distance) C4'-P energy: -18.954
bonds (distance) P-C4' energy: -20.549
flat angles C4'-P-C4' energy: -14.228
flat angles P-C4'-P energy: -7.467
tors. eta vs tors. theta energy: -16.296
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 155
Temperature: 1.285714
Total energy: -240.937535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.937535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.172706 (E_RNA)
where:
Base-Base interactions energy: -170.884
where: short stacking energy: -70.169
Base-Backbone interact. energy: 2.429
local terms energy: -72.718270
where:
bonds (distance) C4'-P energy: -13.347
bonds (distance) P-C4' energy: -16.494
flat angles C4'-P-C4' energy: -15.833
flat angles P-C4'-P energy: -11.246
tors. eta vs tors. theta energy: -15.798
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -213.137487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.137487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.920772 (E_RNA)
where:
Base-Base interactions energy: -163.075
where: short stacking energy: -67.496
Base-Backbone interact. energy: -0.577
local terms energy: -60.268564
where:
bonds (distance) C4'-P energy: -17.265
bonds (distance) P-C4' energy: -12.437
flat angles C4'-P-C4' energy: -13.836
flat angles P-C4'-P energy: -11.038
tors. eta vs tors. theta energy: -5.693
Dist. restrs. and SS energy: 10.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -349.879064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.879064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.985053 (E_RNA)
where:
Base-Base interactions energy: -256.728
where: short stacking energy: -88.970
Base-Backbone interact. energy: -0.689
local terms energy: -92.568852
where:
bonds (distance) C4'-P energy: -17.986
bonds (distance) P-C4' energy: -19.304
flat angles C4'-P-C4' energy: -21.802
flat angles P-C4'-P energy: -13.187
tors. eta vs tors. theta energy: -20.290
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 156
Temperature: 0.964286
Total energy: -310.003144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.003144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.087809 (E_RNA)
where:
Base-Base interactions energy: -214.582
where: short stacking energy: -84.632
Base-Backbone interact. energy: 0.284
local terms energy: -95.789614
where:
bonds (distance) C4'-P energy: -13.664
bonds (distance) P-C4' energy: -18.365
flat angles C4'-P-C4' energy: -21.725
flat angles P-C4'-P energy: -17.944
tors. eta vs tors. theta energy: -24.091
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 156
Temperature: 1.028571
Total energy: -330.044737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.044737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.087021 (E_RNA)
where:
Base-Base interactions energy: -240.632
where: short stacking energy: -87.951
Base-Backbone interact. energy: -0.727
local terms energy: -88.728370
where:
bonds (distance) C4'-P energy: -18.804
bonds (distance) P-C4' energy: -19.376
flat angles C4'-P-C4' energy: -21.557
flat angles P-C4'-P energy: -6.650
tors. eta vs tors. theta energy: -22.342
Dist. restrs. and SS energy: 0.042 (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: 2
=====================================
Write number: 156
Temperature: 1.092857
Total energy: -296.937235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.937235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.034841 (E_RNA)
where:
Base-Base interactions energy: -218.921
where: short stacking energy: -83.091
Base-Backbone interact. energy: -1.149
local terms energy: -76.964677
where:
bonds (distance) C4'-P energy: -16.535
bonds (distance) P-C4' energy: -15.837
flat angles C4'-P-C4' energy: -12.651
flat angles P-C4'-P energy: -12.597
tors. eta vs tors. theta energy: -19.345
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 156
Temperature: 1.157143
Total energy: -269.334243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.334243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.433920 (E_RNA)
where:
Base-Base interactions energy: -196.740
where: short stacking energy: -78.593
Base-Backbone interact. energy: -1.578
local terms energy: -72.115817
where:
bonds (distance) C4'-P energy: -10.788
bonds (distance) P-C4' energy: -15.033
flat angles C4'-P-C4' energy: -15.020
flat angles P-C4'-P energy: -12.868
tors. eta vs tors. theta energy: -18.407
Dist. restrs. and SS energy: 1.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 156
Temperature: 1.221429
Total energy: -275.126296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.126296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.459197 (E_RNA)
where:
Base-Base interactions energy: -197.175
where: short stacking energy: -81.487
Base-Backbone interact. energy: 1.060
local terms energy: -79.343932
where:
bonds (distance) C4'-P energy: -13.316
bonds (distance) P-C4' energy: -17.146
flat angles C4'-P-C4' energy: -20.093
flat angles P-C4'-P energy: -12.913
tors. eta vs tors. theta energy: -15.875
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 156
Temperature: 1.285714
Total energy: -266.264709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.264709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.631317 (E_RNA)
where:
Base-Base interactions energy: -191.628
where: short stacking energy: -69.319
Base-Backbone interact. energy: -1.337
local terms energy: -73.666659
where:
bonds (distance) C4'-P energy: -18.121
bonds (distance) P-C4' energy: -12.181
flat angles C4'-P-C4' energy: -17.487
flat angles P-C4'-P energy: -9.390
tors. eta vs tors. theta energy: -16.487
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -233.539851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.539851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.082649 (E_RNA)
where:
Base-Base interactions energy: -162.989
where: short stacking energy: -63.451
Base-Backbone interact. energy: -1.068
local terms energy: -78.025930
where:
bonds (distance) C4'-P energy: -8.783
bonds (distance) P-C4' energy: -17.284
flat angles C4'-P-C4' energy: -23.410
flat angles P-C4'-P energy: -15.730
tors. eta vs tors. theta energy: -12.819
Dist. restrs. and SS energy: 8.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -352.150567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.150567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.150567 (E_RNA)
where:
Base-Base interactions energy: -248.277
where: short stacking energy: -88.255
Base-Backbone interact. energy: 1.173
local terms energy: -105.046305
where:
bonds (distance) C4'-P energy: -21.840
bonds (distance) P-C4' energy: -22.448
flat angles C4'-P-C4' energy: -23.175
flat angles P-C4'-P energy: -17.767
tors. eta vs tors. theta energy: -19.816
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 157
Temperature: 0.964286
Total energy: -319.761190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.761190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.800791 (E_RNA)
where:
Base-Base interactions energy: -231.516
where: short stacking energy: -90.077
Base-Backbone interact. energy: -0.264
local terms energy: -88.021296
where:
bonds (distance) C4'-P energy: -16.782
bonds (distance) P-C4' energy: -18.758
flat angles C4'-P-C4' energy: -21.858
flat angles P-C4'-P energy: -10.932
tors. eta vs tors. theta energy: -19.692
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 157
Temperature: 1.028571
Total energy: -310.668816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.668816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.819328 (E_RNA)
where:
Base-Base interactions energy: -217.419
where: short stacking energy: -86.086
Base-Backbone interact. energy: -0.447
local terms energy: -92.953282
where:
bonds (distance) C4'-P energy: -19.518
bonds (distance) P-C4' energy: -17.569
flat angles C4'-P-C4' energy: -19.607
flat angles P-C4'-P energy: -14.344
tors. eta vs tors. theta energy: -21.915
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 157
Temperature: 1.092857
Total energy: -287.780910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.780910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.828892 (E_RNA)
where:
Base-Base interactions energy: -207.424
where: short stacking energy: -74.710
Base-Backbone interact. energy: 1.022
local terms energy: -81.427482
where:
bonds (distance) C4'-P energy: -18.241
bonds (distance) P-C4' energy: -21.189
flat angles C4'-P-C4' energy: -15.135
flat angles P-C4'-P energy: -9.039
tors. eta vs tors. theta energy: -17.823
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 157
Temperature: 1.157143
Total energy: -276.708606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.708606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.898399 (E_RNA)
where:
Base-Base interactions energy: -203.335
where: short stacking energy: -79.995
Base-Backbone interact. energy: -0.870
local terms energy: -72.693347
where:
bonds (distance) C4'-P energy: -14.954
bonds (distance) P-C4' energy: -12.565
flat angles C4'-P-C4' energy: -17.358
flat angles P-C4'-P energy: -9.905
tors. eta vs tors. theta energy: -17.911
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 157
Temperature: 1.221429
Total energy: -251.901888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.901888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.226044 (E_RNA)
where:
Base-Base interactions energy: -176.964
where: short stacking energy: -65.707
Base-Backbone interact. energy: 0.049
local terms energy: -75.310230
where:
bonds (distance) C4'-P energy: -15.908
bonds (distance) P-C4' energy: -17.266
flat angles C4'-P-C4' energy: -17.020
flat angles P-C4'-P energy: -8.241
tors. eta vs tors. theta energy: -16.875
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 157
Temperature: 1.285714
Total energy: -248.651745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.651745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.989514 (E_RNA)
where:
Base-Base interactions energy: -174.593
where: short stacking energy: -61.863
Base-Backbone interact. energy: -0.571
local terms energy: -73.825513
where:
bonds (distance) C4'-P energy: -11.974
bonds (distance) P-C4' energy: -17.445
flat angles C4'-P-C4' energy: -20.687
flat angles P-C4'-P energy: -9.231
tors. eta vs tors. theta energy: -14.489
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -234.664987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.664987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.369343 (E_RNA)
where:
Base-Base interactions energy: -170.063
where: short stacking energy: -68.969
Base-Backbone interact. energy: -0.446
local terms energy: -73.860187
where:
bonds (distance) C4'-P energy: -13.452
bonds (distance) P-C4' energy: -18.378
flat angles C4'-P-C4' energy: -14.767
flat angles P-C4'-P energy: -10.762
tors. eta vs tors. theta energy: -16.501
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: 1, replica: 5
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -351.609272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.609272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.723685 (E_RNA)
where:
Base-Base interactions energy: -250.746
where: short stacking energy: -90.124
Base-Backbone interact. energy: -0.759
local terms energy: -100.218888
where:
bonds (distance) C4'-P energy: -21.297
bonds (distance) P-C4' energy: -20.456
flat angles C4'-P-C4' energy: -19.429
flat angles P-C4'-P energy: -17.625
tors. eta vs tors. theta energy: -21.413
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 158
Temperature: 0.964286
Total energy: -333.022048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.022048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.078204 (E_RNA)
where:
Base-Base interactions energy: -234.354
where: short stacking energy: -95.901
Base-Backbone interact. energy: -1.164
local terms energy: -97.560421
where:
bonds (distance) C4'-P energy: -17.899
bonds (distance) P-C4' energy: -22.765
flat angles C4'-P-C4' energy: -19.610
flat angles P-C4'-P energy: -14.288
tors. eta vs tors. theta energy: -22.999
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 158
Temperature: 1.028571
Total energy: -314.104858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.104858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.140464 (E_RNA)
where:
Base-Base interactions energy: -223.822
where: short stacking energy: -82.927
Base-Backbone interact. energy: -1.433
local terms energy: -88.885238
where:
bonds (distance) C4'-P energy: -18.733
bonds (distance) P-C4' energy: -14.502
flat angles C4'-P-C4' energy: -18.258
flat angles P-C4'-P energy: -14.226
tors. eta vs tors. theta energy: -23.167
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 158
Temperature: 1.092857
Total energy: -296.882053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.882053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.977990 (E_RNA)
where:
Base-Base interactions energy: -213.796
where: short stacking energy: -75.730
Base-Backbone interact. energy: -0.253
local terms energy: -82.929425
where:
bonds (distance) C4'-P energy: -20.581
bonds (distance) P-C4' energy: -19.752
flat angles C4'-P-C4' energy: -17.465
flat angles P-C4'-P energy: -10.495
tors. eta vs tors. theta energy: -14.637
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 158
Temperature: 1.157143
Total energy: -280.488638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.488638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.712729 (E_RNA)
where:
Base-Base interactions energy: -192.725
where: short stacking energy: -78.510
Base-Backbone interact. energy: -1.342
local terms energy: -86.645248
where:
bonds (distance) C4'-P energy: -14.449
bonds (distance) P-C4' energy: -19.959
flat angles C4'-P-C4' energy: -19.755
flat angles P-C4'-P energy: -13.651
tors. eta vs tors. theta energy: -18.831
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 158
Temperature: 1.221429
Total energy: -252.171994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.171994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.740550 (E_RNA)
where:
Base-Base interactions energy: -170.622
where: short stacking energy: -75.147
Base-Backbone interact. energy: -1.179
local terms energy: -84.939435
where:
bonds (distance) C4'-P energy: -15.323
bonds (distance) P-C4' energy: -19.536
flat angles C4'-P-C4' energy: -19.758
flat angles P-C4'-P energy: -13.317
tors. eta vs tors. theta energy: -17.006
Dist. restrs. and SS energy: 4.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 158
Temperature: 1.285714
Total energy: -235.677279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.677279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.743738 (E_RNA)
where:
Base-Base interactions energy: -173.044
where: short stacking energy: -76.848
Base-Backbone interact. energy: -0.420
local terms energy: -68.279119
where:
bonds (distance) C4'-P energy: -12.484
bonds (distance) P-C4' energy: -12.534
flat angles C4'-P-C4' energy: -18.627
flat angles P-C4'-P energy: -7.354
tors. eta vs tors. theta energy: -17.279
Dist. restrs. and SS energy: 6.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 158
Temperature: 1.350000
Total energy: -237.985025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.985025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.347025 (E_RNA)
where:
Base-Base interactions energy: -168.854
where: short stacking energy: -67.581
Base-Backbone interact. energy: 0.050
local terms energy: -69.542968
where:
bonds (distance) C4'-P energy: -13.745
bonds (distance) P-C4' energy: -16.727
flat angles C4'-P-C4' energy: -17.628
flat angles P-C4'-P energy: -5.514
tors. eta vs tors. theta energy: -15.930
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 159
Temperature: 0.900000
Total energy: -345.703162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.703162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.840934 (E_RNA)
where:
Base-Base interactions energy: -238.853
where: short stacking energy: -98.899
Base-Backbone interact. energy: 0.111
local terms energy: -107.098805
where:
bonds (distance) C4'-P energy: -21.256
bonds (distance) P-C4' energy: -22.909
flat angles C4'-P-C4' energy: -23.232
flat angles P-C4'-P energy: -12.962
tors. eta vs tors. theta energy: -26.739
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 159
Temperature: 0.964286
Total energy: -318.363389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.363389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.388750 (E_RNA)
where:
Base-Base interactions energy: -222.557
where: short stacking energy: -82.188
Base-Backbone interact. energy: -0.863
local terms energy: -94.968308
where:
bonds (distance) C4'-P energy: -18.470
bonds (distance) P-C4' energy: -21.278
flat angles C4'-P-C4' energy: -19.339
flat angles P-C4'-P energy: -12.986
tors. eta vs tors. theta energy: -22.896
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 159
Temperature: 1.028571
Total energy: -335.765164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.765164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.765164 (E_RNA)
where:
Base-Base interactions energy: -247.245
where: short stacking energy: -96.353
Base-Backbone interact. energy: 0.250
local terms energy: -88.769739
where:
bonds (distance) C4'-P energy: -18.726
bonds (distance) P-C4' energy: -18.359
flat angles C4'-P-C4' energy: -16.406
flat angles P-C4'-P energy: -14.903
tors. eta vs tors. theta energy: -20.375
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 159
Temperature: 1.092857
Total energy: -284.699005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.699005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.752309 (E_RNA)
where:
Base-Base interactions energy: -212.178
where: short stacking energy: -87.584
Base-Backbone interact. energy: 0.020
local terms energy: -72.593749
where:
bonds (distance) C4'-P energy: -15.369
bonds (distance) P-C4' energy: -13.956
flat angles C4'-P-C4' energy: -12.347
flat angles P-C4'-P energy: -12.760
tors. eta vs tors. theta energy: -18.162
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 159
Temperature: 1.157143
Total energy: -281.715911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.715911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.381499 (E_RNA)
where:
Base-Base interactions energy: -204.052
where: short stacking energy: -79.819
Base-Backbone interact. energy: 0.970
local terms energy: -79.299003
where:
bonds (distance) C4'-P energy: -17.559
bonds (distance) P-C4' energy: -15.519
flat angles C4'-P-C4' energy: -19.927
flat angles P-C4'-P energy: -10.628
tors. eta vs tors. theta energy: -15.667
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 159
Temperature: 1.221429
Total energy: -271.101876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.101876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.104494 (E_RNA)
where:
Base-Base interactions energy: -197.954
where: short stacking energy: -84.634
Base-Backbone interact. energy: -0.482
local terms energy: -78.669174
where:
bonds (distance) C4'-P energy: -8.204
bonds (distance) P-C4' energy: -14.234
flat angles C4'-P-C4' energy: -15.391
flat angles P-C4'-P energy: -15.064
tors. eta vs tors. theta energy: -25.776
Dist. restrs. and SS energy: 6.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 159
Temperature: 1.285714
Total energy: -212.801560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.801560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.165126 (E_RNA)
where:
Base-Base interactions energy: -159.874
where: short stacking energy: -48.515
Base-Backbone interact. energy: -0.363
local terms energy: -53.927750
where:
bonds (distance) C4'-P energy: -17.249
bonds (distance) P-C4' energy: -15.139
flat angles C4'-P-C4' energy: -5.143
flat angles P-C4'-P energy: -6.365
tors. eta vs tors. theta energy: -10.032
Dist. restrs. and SS energy: 1.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 159
Temperature: 1.350000
Total energy: -247.326884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.326884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.456899 (E_RNA)
where:
Base-Base interactions energy: -180.410
where: short stacking energy: -60.802
Base-Backbone interact. energy: -1.474
local terms energy: -65.572987
where:
bonds (distance) C4'-P energy: -7.002
bonds (distance) P-C4' energy: -19.476
flat angles C4'-P-C4' energy: -18.123
flat angles P-C4'-P energy: -8.886
tors. eta vs tors. theta energy: -12.086
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 160
Temperature: 0.900000
Total energy: -357.742920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.742920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.754861 (E_RNA)
where:
Base-Base interactions energy: -255.085
where: short stacking energy: -100.235
Base-Backbone interact. energy: -0.831
local terms energy: -101.839298
where:
bonds (distance) C4'-P energy: -21.467
bonds (distance) P-C4' energy: -19.008
flat angles C4'-P-C4' energy: -23.805
flat angles P-C4'-P energy: -9.999
tors. eta vs tors. theta energy: -27.560
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 160
Temperature: 0.964286
Total energy: -309.516155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.516155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.704189 (E_RNA)
where:
Base-Base interactions energy: -214.276
where: short stacking energy: -81.671
Base-Backbone interact. energy: -0.992
local terms energy: -94.436309
where:
bonds (distance) C4'-P energy: -17.887
bonds (distance) P-C4' energy: -21.630
flat angles C4'-P-C4' energy: -20.909
flat angles P-C4'-P energy: -13.091
tors. eta vs tors. theta energy: -20.920
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 160
Temperature: 1.028571
Total energy: -332.534512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.534512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.623397 (E_RNA)
where:
Base-Base interactions energy: -243.111
where: short stacking energy: -100.731
Base-Backbone interact. energy: 0.112
local terms energy: -89.624561
where:
bonds (distance) C4'-P energy: -16.160
bonds (distance) P-C4' energy: -15.146
flat angles C4'-P-C4' energy: -18.208
flat angles P-C4'-P energy: -16.898
tors. eta vs tors. theta energy: -23.213
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 160
Temperature: 1.092857
Total energy: -278.974615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.974615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.026240 (E_RNA)
where:
Base-Base interactions energy: -201.498
where: short stacking energy: -80.103
Base-Backbone interact. energy: -0.439
local terms energy: -77.089134
where:
bonds (distance) C4'-P energy: -18.280
bonds (distance) P-C4' energy: -14.781
flat angles C4'-P-C4' energy: -17.163
flat angles P-C4'-P energy: -6.475
tors. eta vs tors. theta energy: -20.390
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 160
Temperature: 1.157143
Total energy: -271.648214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.648214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.985822 (E_RNA)
where:
Base-Base interactions energy: -199.691
where: short stacking energy: -82.398
Base-Backbone interact. energy: -0.863
local terms energy: -76.431871
where:
bonds (distance) C4'-P energy: -18.585
bonds (distance) P-C4' energy: -17.612
flat angles C4'-P-C4' energy: -6.449
flat angles P-C4'-P energy: -11.029
tors. eta vs tors. theta energy: -22.757
Dist. restrs. and SS energy: 5.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 160
Temperature: 1.221429
Total energy: -256.932726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.932726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.164736 (E_RNA)
where:
Base-Base interactions energy: -178.691
where: short stacking energy: -72.294
Base-Backbone interact. energy: -0.115
local terms energy: -78.359276
where:
bonds (distance) C4'-P energy: -12.723
bonds (distance) P-C4' energy: -22.581
flat angles C4'-P-C4' energy: -16.975
flat angles P-C4'-P energy: -11.208
tors. eta vs tors. theta energy: -14.872
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 160
Temperature: 1.285714
Total energy: -268.919828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.919828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.001186 (E_RNA)
where:
Base-Base interactions energy: -184.017
where: short stacking energy: -69.545
Base-Backbone interact. energy: -0.107
local terms energy: -84.877349
where:
bonds (distance) C4'-P energy: -18.448
bonds (distance) P-C4' energy: -21.084
flat angles C4'-P-C4' energy: -19.783
flat angles P-C4'-P energy: -11.409
tors. eta vs tors. theta energy: -14.153
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 160
Temperature: 1.350000
Total energy: -226.962782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.962782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.027840 (E_RNA)
where:
Base-Base interactions energy: -166.338
where: short stacking energy: -50.461
Base-Backbone interact. energy: 0.352
local terms energy: -62.042094
where:
bonds (distance) C4'-P energy: -17.654
bonds (distance) P-C4' energy: -17.861
flat angles C4'-P-C4' energy: -15.853
flat angles P-C4'-P energy: -6.115
tors. eta vs tors. theta energy: -4.560
Dist. restrs. and SS energy: 1.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 161
Temperature: 0.900000
Total energy: -359.564136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.564136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.564136 (E_RNA)
where:
Base-Base interactions energy: -260.561
where: short stacking energy: -101.043
Base-Backbone interact. energy: -0.763
local terms energy: -98.240004
where:
bonds (distance) C4'-P energy: -15.275
bonds (distance) P-C4' energy: -21.573
flat angles C4'-P-C4' energy: -23.090
flat angles P-C4'-P energy: -13.462
tors. eta vs tors. theta energy: -24.840
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 161
Temperature: 0.964286
Total energy: -339.110871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.110871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.126194 (E_RNA)
where:
Base-Base interactions energy: -240.404
where: short stacking energy: -93.419
Base-Backbone interact. energy: -0.164
local terms energy: -98.558360
where:
bonds (distance) C4'-P energy: -18.206
bonds (distance) P-C4' energy: -20.899
flat angles C4'-P-C4' energy: -17.557
flat angles P-C4'-P energy: -17.269
tors. eta vs tors. theta energy: -24.627
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 161
Temperature: 1.028571
Total energy: -314.383920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.383920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.391642 (E_RNA)
where:
Base-Base interactions energy: -226.334
where: short stacking energy: -92.079
Base-Backbone interact. energy: -0.828
local terms energy: -87.228828
where:
bonds (distance) C4'-P energy: -14.837
bonds (distance) P-C4' energy: -20.474
flat angles C4'-P-C4' energy: -18.842
flat angles P-C4'-P energy: -14.015
tors. eta vs tors. theta energy: -19.061
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 161
Temperature: 1.092857
Total energy: -286.351403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.351403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.443563 (E_RNA)
where:
Base-Base interactions energy: -212.470
where: short stacking energy: -80.617
Base-Backbone interact. energy: 0.269
local terms energy: -74.241601
where:
bonds (distance) C4'-P energy: -12.450
bonds (distance) P-C4' energy: -16.377
flat angles C4'-P-C4' energy: -15.485
flat angles P-C4'-P energy: -14.068
tors. eta vs tors. theta energy: -15.862
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 161
Temperature: 1.157143
Total energy: -267.351990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.351990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.126357 (E_RNA)
where:
Base-Base interactions energy: -199.323
where: short stacking energy: -84.648
Base-Backbone interact. energy: -1.008
local terms energy: -71.795464
where:
bonds (distance) C4'-P energy: -10.679
bonds (distance) P-C4' energy: -12.109
flat angles C4'-P-C4' energy: -17.637
flat angles P-C4'-P energy: -10.839
tors. eta vs tors. theta energy: -20.532
Dist. restrs. and SS energy: 4.774 (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: 6
=====================================
Write number: 161
Temperature: 1.221429
Total energy: -264.440934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.440934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.689433 (E_RNA)
where:
Base-Base interactions energy: -197.386
where: short stacking energy: -71.707
Base-Backbone interact. energy: 1.345
local terms energy: -68.649101
where:
bonds (distance) C4'-P energy: -14.456
bonds (distance) P-C4' energy: -13.456
flat angles C4'-P-C4' energy: -15.333
flat angles P-C4'-P energy: -9.154
tors. eta vs tors. theta energy: -16.249
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 161
Temperature: 1.285714
Total energy: -256.660664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.660664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.814245 (E_RNA)
where:
Base-Base interactions energy: -180.984
where: short stacking energy: -77.526
Base-Backbone interact. energy: -0.705
local terms energy: -75.124708
where:
bonds (distance) C4'-P energy: -14.004
bonds (distance) P-C4' energy: -16.374
flat angles C4'-P-C4' energy: -20.143
flat angles P-C4'-P energy: -7.018
tors. eta vs tors. theta energy: -17.586
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 161
Temperature: 1.350000
Total energy: -231.817056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.817056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.345819 (E_RNA)
where:
Base-Base interactions energy: -170.152
where: short stacking energy: -54.716
Base-Backbone interact. energy: -0.094
local terms energy: -62.099959
where:
bonds (distance) C4'-P energy: -11.080
bonds (distance) P-C4' energy: -15.908
flat angles C4'-P-C4' energy: -20.191
flat angles P-C4'-P energy: -8.097
tors. eta vs tors. theta energy: -6.824
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -361.951472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.951472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.991200 (E_RNA)
where:
Base-Base interactions energy: -260.094
where: short stacking energy: -107.222
Base-Backbone interact. energy: 0.937
local terms energy: -102.833903
where:
bonds (distance) C4'-P energy: -19.752
bonds (distance) P-C4' energy: -19.043
flat angles C4'-P-C4' energy: -24.594
flat angles P-C4'-P energy: -15.440
tors. eta vs tors. theta energy: -24.005
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 162
Temperature: 0.964286
Total energy: -338.586367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.586367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.665123 (E_RNA)
where:
Base-Base interactions energy: -242.550
where: short stacking energy: -98.502
Base-Backbone interact. energy: 0.007
local terms energy: -96.122023
where:
bonds (distance) C4'-P energy: -17.388
bonds (distance) P-C4' energy: -20.485
flat angles C4'-P-C4' energy: -18.768
flat angles P-C4'-P energy: -15.028
tors. eta vs tors. theta energy: -24.452
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 162
Temperature: 1.028571
Total energy: -316.587445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.587445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.796224 (E_RNA)
where:
Base-Base interactions energy: -230.818
where: short stacking energy: -88.871
Base-Backbone interact. energy: -1.236
local terms energy: -84.742118
where:
bonds (distance) C4'-P energy: -16.395
bonds (distance) P-C4' energy: -15.662
flat angles C4'-P-C4' energy: -19.083
flat angles P-C4'-P energy: -11.150
tors. eta vs tors. theta energy: -22.452
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 162
Temperature: 1.092857
Total energy: -288.683824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.683824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.742077 (E_RNA)
where:
Base-Base interactions energy: -205.110
where: short stacking energy: -70.062
Base-Backbone interact. energy: -1.108
local terms energy: -82.523868
where:
bonds (distance) C4'-P energy: -15.720
bonds (distance) P-C4' energy: -21.319
flat angles C4'-P-C4' energy: -17.686
flat angles P-C4'-P energy: -12.383
tors. eta vs tors. theta energy: -15.416
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 162
Temperature: 1.157143
Total energy: -270.043577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.043577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.203758 (E_RNA)
where:
Base-Base interactions energy: -189.235
where: short stacking energy: -74.517
Base-Backbone interact. energy: -0.226
local terms energy: -80.743229
where:
bonds (distance) C4'-P energy: -13.113
bonds (distance) P-C4' energy: -20.863
flat angles C4'-P-C4' energy: -12.733
flat angles P-C4'-P energy: -12.528
tors. eta vs tors. theta energy: -21.505
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 162
Temperature: 1.221429
Total energy: -257.150458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.150458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.653388 (E_RNA)
where:
Base-Base interactions energy: -187.798
where: short stacking energy: -74.227
Base-Backbone interact. energy: -0.656
local terms energy: -75.198677
where:
bonds (distance) C4'-P energy: -16.114
bonds (distance) P-C4' energy: -16.084
flat angles C4'-P-C4' energy: -17.747
flat angles P-C4'-P energy: -8.999
tors. eta vs tors. theta energy: -16.255
Dist. restrs. and SS energy: 6.503 (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: 3
=====================================
Write number: 162
Temperature: 1.285714
Total energy: -237.949550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.949550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.129296 (E_RNA)
where:
Base-Base interactions energy: -182.489
where: short stacking energy: -60.259
Base-Backbone interact. energy: -0.816
local terms energy: -54.824440
where:
bonds (distance) C4'-P energy: -11.751
bonds (distance) P-C4' energy: -13.662
flat angles C4'-P-C4' energy: -12.409
flat angles P-C4'-P energy: -10.120
tors. eta vs tors. theta energy: -6.883
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 162
Temperature: 1.350000
Total energy: -229.193507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.193507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.180192 (E_RNA)
where:
Base-Base interactions energy: -170.917
where: short stacking energy: -70.390
Base-Backbone interact. energy: -0.245
local terms energy: -63.018360
where:
bonds (distance) C4'-P energy: -13.278
bonds (distance) P-C4' energy: -16.095
flat angles C4'-P-C4' energy: -13.558
flat angles P-C4'-P energy: -2.594
tors. eta vs tors. theta energy: -17.494
Dist. restrs. and SS energy: 4.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -338.178158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.178158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.224691 (E_RNA)
where:
Base-Base interactions energy: -245.503
where: short stacking energy: -95.792
Base-Backbone interact. energy: 0.071
local terms energy: -92.793300
where:
bonds (distance) C4'-P energy: -16.961
bonds (distance) P-C4' energy: -19.888
flat angles C4'-P-C4' energy: -23.924
flat angles P-C4'-P energy: -10.607
tors. eta vs tors. theta energy: -21.413
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 163
Temperature: 0.964286
Total energy: -338.120173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.120173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.256397 (E_RNA)
where:
Base-Base interactions energy: -240.089
where: short stacking energy: -96.966
Base-Backbone interact. energy: -1.025
local terms energy: -97.142186
where:
bonds (distance) C4'-P energy: -19.559
bonds (distance) P-C4' energy: -16.991
flat angles C4'-P-C4' energy: -20.485
flat angles P-C4'-P energy: -14.110
tors. eta vs tors. theta energy: -25.998
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 163
Temperature: 1.028571
Total energy: -338.840943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.840943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.112245 (E_RNA)
where:
Base-Base interactions energy: -246.832
where: short stacking energy: -102.250
Base-Backbone interact. energy: -0.206
local terms energy: -92.073711
where:
bonds (distance) C4'-P energy: -15.103
bonds (distance) P-C4' energy: -15.885
flat angles C4'-P-C4' energy: -20.136
flat angles P-C4'-P energy: -16.162
tors. eta vs tors. theta energy: -24.788
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 163
Temperature: 1.092857
Total energy: -285.962191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.962191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.267583 (E_RNA)
where:
Base-Base interactions energy: -198.225
where: short stacking energy: -81.213
Base-Backbone interact. energy: -1.223
local terms energy: -86.819329
where:
bonds (distance) C4'-P energy: -19.086
bonds (distance) P-C4' energy: -19.919
flat angles C4'-P-C4' energy: -12.112
flat angles P-C4'-P energy: -12.105
tors. eta vs tors. theta energy: -23.597
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 163
Temperature: 1.157143
Total energy: -289.800098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.800098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.851696 (E_RNA)
where:
Base-Base interactions energy: -212.658
where: short stacking energy: -82.361
Base-Backbone interact. energy: -0.687
local terms energy: -76.506757
where:
bonds (distance) C4'-P energy: -15.937
bonds (distance) P-C4' energy: -15.634
flat angles C4'-P-C4' energy: -17.953
flat angles P-C4'-P energy: -11.290
tors. eta vs tors. theta energy: -15.692
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 163
Temperature: 1.221429
Total energy: -254.064924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.064924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.164410 (E_RNA)
where:
Base-Base interactions energy: -182.135
where: short stacking energy: -69.752
Base-Backbone interact. energy: -0.768
local terms energy: -71.261019
where:
bonds (distance) C4'-P energy: -14.173
bonds (distance) P-C4' energy: -16.346
flat angles C4'-P-C4' energy: -17.331
flat angles P-C4'-P energy: -12.136
tors. eta vs tors. theta energy: -11.275
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 163
Temperature: 1.285714
Total energy: -251.060330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.060330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.969095 (E_RNA)
where:
Base-Base interactions energy: -181.776
where: short stacking energy: -74.412
Base-Backbone interact. energy: -0.422
local terms energy: -74.771259
where:
bonds (distance) C4'-P energy: -14.955
bonds (distance) P-C4' energy: -9.430
flat angles C4'-P-C4' energy: -17.470
flat angles P-C4'-P energy: -14.418
tors. eta vs tors. theta energy: -18.499
Dist. restrs. and SS energy: 5.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 163
Temperature: 1.350000
Total energy: -230.390365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.390365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.056902 (E_RNA)
where:
Base-Base interactions energy: -160.564
where: short stacking energy: -64.652
Base-Backbone interact. energy: -0.200
local terms energy: -72.293141
where:
bonds (distance) C4'-P energy: -12.401
bonds (distance) P-C4' energy: -22.866
flat angles C4'-P-C4' energy: -18.974
flat angles P-C4'-P energy: -6.119
tors. eta vs tors. theta energy: -11.932
Dist. restrs. and SS energy: 2.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -333.236660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.236660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.266670 (E_RNA)
where:
Base-Base interactions energy: -235.310
where: short stacking energy: -88.168
Base-Backbone interact. energy: -1.067
local terms energy: -96.890626
where:
bonds (distance) C4'-P energy: -15.372
bonds (distance) P-C4' energy: -20.826
flat angles C4'-P-C4' energy: -22.974
flat angles P-C4'-P energy: -13.568
tors. eta vs tors. theta energy: -24.152
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 164
Temperature: 0.964286
Total energy: -333.096374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.096374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.265253 (E_RNA)
where:
Base-Base interactions energy: -235.241
where: short stacking energy: -90.478
Base-Backbone interact. energy: -1.138
local terms energy: -96.885990
where:
bonds (distance) C4'-P energy: -17.456
bonds (distance) P-C4' energy: -18.784
flat angles C4'-P-C4' energy: -22.321
flat angles P-C4'-P energy: -17.062
tors. eta vs tors. theta energy: -21.263
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 164
Temperature: 1.028571
Total energy: -330.716487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.716487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.839719 (E_RNA)
where:
Base-Base interactions energy: -242.294
where: short stacking energy: -96.787
Base-Backbone interact. energy: 4.540
local terms energy: -93.085618
where:
bonds (distance) C4'-P energy: -19.186
bonds (distance) P-C4' energy: -18.008
flat angles C4'-P-C4' energy: -17.134
flat angles P-C4'-P energy: -13.939
tors. eta vs tors. theta energy: -24.819
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 164
Temperature: 1.092857
Total energy: -279.780789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.780789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.799936 (E_RNA)
where:
Base-Base interactions energy: -193.136
where: short stacking energy: -80.338
Base-Backbone interact. energy: -0.598
local terms energy: -86.065991
where:
bonds (distance) C4'-P energy: -13.962
bonds (distance) P-C4' energy: -18.458
flat angles C4'-P-C4' energy: -17.024
flat angles P-C4'-P energy: -14.134
tors. eta vs tors. theta energy: -22.488
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 164
Temperature: 1.157143
Total energy: -290.578045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.578045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.611797 (E_RNA)
where:
Base-Base interactions energy: -213.090
where: short stacking energy: -72.865
Base-Backbone interact. energy: -0.494
local terms energy: -77.027911
where:
bonds (distance) C4'-P energy: -17.339
bonds (distance) P-C4' energy: -19.399
flat angles C4'-P-C4' energy: -13.254
flat angles P-C4'-P energy: -15.549
tors. eta vs tors. theta energy: -11.487
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 164
Temperature: 1.221429
Total energy: -264.281602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.281602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.395227 (E_RNA)
where:
Base-Base interactions energy: -188.561
where: short stacking energy: -74.928
Base-Backbone interact. energy: 1.369
local terms energy: -77.203363
where:
bonds (distance) C4'-P energy: -17.303
bonds (distance) P-C4' energy: -20.802
flat angles C4'-P-C4' energy: -10.849
flat angles P-C4'-P energy: -15.053
tors. eta vs tors. theta energy: -13.196
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 164
Temperature: 1.285714
Total energy: -243.014959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.014959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.975826 (E_RNA)
where:
Base-Base interactions energy: -177.971
where: short stacking energy: -72.849
Base-Backbone interact. energy: -0.557
local terms energy: -70.447702
where:
bonds (distance) C4'-P energy: -14.312
bonds (distance) P-C4' energy: -13.613
flat angles C4'-P-C4' energy: -11.932
flat angles P-C4'-P energy: -10.818
tors. eta vs tors. theta energy: -19.773
Dist. restrs. and SS energy: 5.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 164
Temperature: 1.350000
Total energy: -250.529906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.529906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.169280 (E_RNA)
where:
Base-Base interactions energy: -179.880
where: short stacking energy: -65.650
Base-Backbone interact. energy: -0.121
local terms energy: -71.167887
where:
bonds (distance) C4'-P energy: -17.618
bonds (distance) P-C4' energy: -12.955
flat angles C4'-P-C4' energy: -11.773
flat angles P-C4'-P energy: -12.692
tors. eta vs tors. theta energy: -16.130
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 165
Temperature: 0.900000
Total energy: -336.104910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.104910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.143983 (E_RNA)
where:
Base-Base interactions energy: -238.910
where: short stacking energy: -91.697
Base-Backbone interact. energy: -0.235
local terms energy: -96.998907
where:
bonds (distance) C4'-P energy: -17.252
bonds (distance) P-C4' energy: -21.731
flat angles C4'-P-C4' energy: -23.525
flat angles P-C4'-P energy: -11.801
tors. eta vs tors. theta energy: -22.690
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 165
Temperature: 0.964286
Total energy: -339.265230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.265230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.277153 (E_RNA)
where:
Base-Base interactions energy: -243.921
where: short stacking energy: -88.340
Base-Backbone interact. energy: -0.596
local terms energy: -94.760525
where:
bonds (distance) C4'-P energy: -19.928
bonds (distance) P-C4' energy: -21.546
flat angles C4'-P-C4' energy: -17.205
flat angles P-C4'-P energy: -11.994
tors. eta vs tors. theta energy: -24.087
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 165
Temperature: 1.028571
Total energy: -330.731491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.731491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.904003 (E_RNA)
where:
Base-Base interactions energy: -237.269
where: short stacking energy: -96.494
Base-Backbone interact. energy: -0.759
local terms energy: -92.876673
where:
bonds (distance) C4'-P energy: -17.417
bonds (distance) P-C4' energy: -15.793
flat angles C4'-P-C4' energy: -20.381
flat angles P-C4'-P energy: -14.853
tors. eta vs tors. theta energy: -24.432
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 165
Temperature: 1.092857
Total energy: -294.568269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.568269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.568269 (E_RNA)
where:
Base-Base interactions energy: -212.682
where: short stacking energy: -73.669
Base-Backbone interact. energy: -0.472
local terms energy: -81.414323
where:
bonds (distance) C4'-P energy: -14.658
bonds (distance) P-C4' energy: -22.951
flat angles C4'-P-C4' energy: -17.698
flat angles P-C4'-P energy: -14.894
tors. eta vs tors. theta energy: -11.214
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 165
Temperature: 1.157143
Total energy: -264.094311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.094311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.096906 (E_RNA)
where:
Base-Base interactions energy: -184.725
where: short stacking energy: -75.348
Base-Backbone interact. energy: -0.131
local terms energy: -79.241384
where:
bonds (distance) C4'-P energy: -17.303
bonds (distance) P-C4' energy: -15.114
flat angles C4'-P-C4' energy: -19.228
flat angles P-C4'-P energy: -5.429
tors. eta vs tors. theta energy: -22.167
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 165
Temperature: 1.221429
Total energy: -258.925078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.925078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.987838 (E_RNA)
where:
Base-Base interactions energy: -191.458
where: short stacking energy: -66.983
Base-Backbone interact. energy: -0.659
local terms energy: -66.870866
where:
bonds (distance) C4'-P energy: -18.520
bonds (distance) P-C4' energy: -10.274
flat angles C4'-P-C4' energy: -18.524
flat angles P-C4'-P energy: -9.066
tors. eta vs tors. theta energy: -10.486
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 165
Temperature: 1.285714
Total energy: -250.985745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.985745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.216563 (E_RNA)
where:
Base-Base interactions energy: -181.120
where: short stacking energy: -80.603
Base-Backbone interact. energy: -0.284
local terms energy: -79.812669
where:
bonds (distance) C4'-P energy: -11.784
bonds (distance) P-C4' energy: -20.757
flat angles C4'-P-C4' energy: -15.364
flat angles P-C4'-P energy: -12.233
tors. eta vs tors. theta energy: -19.674
Dist. restrs. and SS energy: 10.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 165
Temperature: 1.350000
Total energy: -212.065831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.065831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.443262 (E_RNA)
where:
Base-Base interactions energy: -148.033
where: short stacking energy: -52.658
Base-Backbone interact. energy: -0.243
local terms energy: -70.167781
where:
bonds (distance) C4'-P energy: -7.265
bonds (distance) P-C4' energy: -18.696
flat angles C4'-P-C4' energy: -16.729
flat angles P-C4'-P energy: -10.497
tors. eta vs tors. theta energy: -16.981
Dist. restrs. and SS energy: 6.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -342.316885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.316885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.333248 (E_RNA)
where:
Base-Base interactions energy: -245.390
where: short stacking energy: -103.093
Base-Backbone interact. energy: -0.287
local terms energy: -96.656087
where:
bonds (distance) C4'-P energy: -19.704
bonds (distance) P-C4' energy: -21.163
flat angles C4'-P-C4' energy: -18.500
flat angles P-C4'-P energy: -12.796
tors. eta vs tors. theta energy: -24.493
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 166
Temperature: 0.964286
Total energy: -335.916982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.916982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.075096 (E_RNA)
where:
Base-Base interactions energy: -249.241
where: short stacking energy: -94.025
Base-Backbone interact. energy: 0.291
local terms energy: -87.124417
where:
bonds (distance) C4'-P energy: -16.077
bonds (distance) P-C4' energy: -8.333
flat angles C4'-P-C4' energy: -24.232
flat angles P-C4'-P energy: -13.296
tors. eta vs tors. theta energy: -25.186
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 166
Temperature: 1.028571
Total energy: -331.535641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.535641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.635949 (E_RNA)
where:
Base-Base interactions energy: -239.046
where: short stacking energy: -99.678
Base-Backbone interact. energy: -0.555
local terms energy: -92.034708
where:
bonds (distance) C4'-P energy: -18.222
bonds (distance) P-C4' energy: -17.170
flat angles C4'-P-C4' energy: -20.428
flat angles P-C4'-P energy: -10.921
tors. eta vs tors. theta energy: -25.295
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 166
Temperature: 1.092857
Total energy: -274.436812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.436812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.501312 (E_RNA)
where:
Base-Base interactions energy: -203.840
where: short stacking energy: -67.825
Base-Backbone interact. energy: -0.842
local terms energy: -69.819595
where:
bonds (distance) C4'-P energy: -15.812
bonds (distance) P-C4' energy: -17.811
flat angles C4'-P-C4' energy: -18.031
flat angles P-C4'-P energy: -6.267
tors. eta vs tors. theta energy: -11.900
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 166
Temperature: 1.157143
Total energy: -279.995041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.995041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.201313 (E_RNA)
where:
Base-Base interactions energy: -189.671
where: short stacking energy: -75.726
Base-Backbone interact. energy: 0.481
local terms energy: -91.011052
where:
bonds (distance) C4'-P energy: -20.208
bonds (distance) P-C4' energy: -15.185
flat angles C4'-P-C4' energy: -20.136
flat angles P-C4'-P energy: -15.847
tors. eta vs tors. theta energy: -19.635
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 166
Temperature: 1.221429
Total energy: -243.872604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.872604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.978483 (E_RNA)
where:
Base-Base interactions energy: -173.283
where: short stacking energy: -56.110
Base-Backbone interact. energy: -0.683
local terms energy: -70.011771
where:
bonds (distance) C4'-P energy: -12.926
bonds (distance) P-C4' energy: -19.404
flat angles C4'-P-C4' energy: -19.568
flat angles P-C4'-P energy: -12.258
tors. eta vs tors. theta energy: -5.856
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 166
Temperature: 1.285714
Total energy: -246.219582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.219582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.799168 (E_RNA)
where:
Base-Base interactions energy: -177.030
where: short stacking energy: -60.698
Base-Backbone interact. energy: -1.242
local terms energy: -73.527109
where:
bonds (distance) C4'-P energy: -10.484
bonds (distance) P-C4' energy: -15.594
flat angles C4'-P-C4' energy: -17.515
flat angles P-C4'-P energy: -10.388
tors. eta vs tors. theta energy: -19.547
Dist. restrs. and SS energy: 5.580 (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: 2
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -208.307377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.307377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.640505 (E_RNA)
where:
Base-Base interactions energy: -152.514
where: short stacking energy: -60.191
Base-Backbone interact. energy: 0.671
local terms energy: -66.797381
where:
bonds (distance) C4'-P energy: -14.467
bonds (distance) P-C4' energy: -16.113
flat angles C4'-P-C4' energy: -11.466
flat angles P-C4'-P energy: -12.908
tors. eta vs tors. theta energy: -11.842
Dist. restrs. and SS energy: 10.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 167
Temperature: 0.900000
Total energy: -337.952326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.952326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.983912 (E_RNA)
where:
Base-Base interactions energy: -246.208
where: short stacking energy: -96.329
Base-Backbone interact. energy: -0.740
local terms energy: -91.036334
where:
bonds (distance) C4'-P energy: -17.821
bonds (distance) P-C4' energy: -21.574
flat angles C4'-P-C4' energy: -15.406
flat angles P-C4'-P energy: -12.400
tors. eta vs tors. theta energy: -23.836
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 167
Temperature: 0.964286
Total energy: -338.891284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.891284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.916562 (E_RNA)
where:
Base-Base interactions energy: -243.337
where: short stacking energy: -92.526
Base-Backbone interact. energy: 1.189
local terms energy: -96.768488
where:
bonds (distance) C4'-P energy: -16.943
bonds (distance) P-C4' energy: -17.318
flat angles C4'-P-C4' energy: -22.656
flat angles P-C4'-P energy: -15.803
tors. eta vs tors. theta energy: -24.049
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 167
Temperature: 1.028571
Total energy: -329.920360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.920360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.051907 (E_RNA)
where:
Base-Base interactions energy: -237.937
where: short stacking energy: -97.201
Base-Backbone interact. energy: -0.523
local terms energy: -91.591376
where:
bonds (distance) C4'-P energy: -17.435
bonds (distance) P-C4' energy: -22.106
flat angles C4'-P-C4' energy: -18.453
flat angles P-C4'-P energy: -11.753
tors. eta vs tors. theta energy: -21.844
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 167
Temperature: 1.092857
Total energy: -282.538754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.538754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.665279 (E_RNA)
where:
Base-Base interactions energy: -201.269
where: short stacking energy: -80.585
Base-Backbone interact. energy: -0.200
local terms energy: -81.196156
where:
bonds (distance) C4'-P energy: -19.959
bonds (distance) P-C4' energy: -15.029
flat angles C4'-P-C4' energy: -18.550
flat angles P-C4'-P energy: -9.571
tors. eta vs tors. theta energy: -18.088
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 167
Temperature: 1.157143
Total energy: -280.588824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.588824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.781033 (E_RNA)
where:
Base-Base interactions energy: -201.485
where: short stacking energy: -74.595
Base-Backbone interact. energy: -0.689
local terms energy: -78.607201
where:
bonds (distance) C4'-P energy: -16.305
bonds (distance) P-C4' energy: -16.928
flat angles C4'-P-C4' energy: -17.183
flat angles P-C4'-P energy: -11.217
tors. eta vs tors. theta energy: -16.974
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 167
Temperature: 1.221429
Total energy: -245.582370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.582370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.629791 (E_RNA)
where:
Base-Base interactions energy: -180.093
where: short stacking energy: -64.441
Base-Backbone interact. energy: -0.535
local terms energy: -72.001664
where:
bonds (distance) C4'-P energy: -10.436
bonds (distance) P-C4' energy: -21.026
flat angles C4'-P-C4' energy: -16.841
flat angles P-C4'-P energy: -12.750
tors. eta vs tors. theta energy: -10.948
Dist. restrs. and SS energy: 7.047 (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: 167
Temperature: 1.285714
Total energy: -249.888892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.888892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.078170 (E_RNA)
where:
Base-Base interactions energy: -181.585
where: short stacking energy: -61.764
Base-Backbone interact. energy: 0.952
local terms energy: -69.445668
where:
bonds (distance) C4'-P energy: -5.102
bonds (distance) P-C4' energy: -19.182
flat angles C4'-P-C4' energy: -20.112
flat angles P-C4'-P energy: -12.954
tors. eta vs tors. theta energy: -12.096
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -229.519331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.519331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.179797 (E_RNA)
where:
Base-Base interactions energy: -164.598
where: short stacking energy: -55.073
Base-Backbone interact. energy: 0.427
local terms energy: -66.008170
where:
bonds (distance) C4'-P energy: -14.761
bonds (distance) P-C4' energy: -12.266
flat angles C4'-P-C4' energy: -9.737
flat angles P-C4'-P energy: -12.034
tors. eta vs tors. theta energy: -17.211
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -344.998822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.998822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.998822 (E_RNA)
where:
Base-Base interactions energy: -252.233
where: short stacking energy: -97.525
Base-Backbone interact. energy: 0.508
local terms energy: -93.273343
where:
bonds (distance) C4'-P energy: -20.347
bonds (distance) P-C4' energy: -18.375
flat angles C4'-P-C4' energy: -23.571
flat angles P-C4'-P energy: -8.275
tors. eta vs tors. theta energy: -22.706
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 168
Temperature: 0.964286
Total energy: -318.831809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.831809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.904911 (E_RNA)
where:
Base-Base interactions energy: -226.941
where: short stacking energy: -92.614
Base-Backbone interact. energy: -0.820
local terms energy: -91.144177
where:
bonds (distance) C4'-P energy: -13.823
bonds (distance) P-C4' energy: -18.240
flat angles C4'-P-C4' energy: -22.610
flat angles P-C4'-P energy: -10.116
tors. eta vs tors. theta energy: -26.356
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 168
Temperature: 1.028571
Total energy: -327.174077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.174077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.239169 (E_RNA)
where:
Base-Base interactions energy: -237.288
where: short stacking energy: -98.015
Base-Backbone interact. energy: -0.674
local terms energy: -89.277030
where:
bonds (distance) C4'-P energy: -18.313
bonds (distance) P-C4' energy: -18.710
flat angles C4'-P-C4' energy: -18.515
flat angles P-C4'-P energy: -12.223
tors. eta vs tors. theta energy: -21.516
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 168
Temperature: 1.092857
Total energy: -283.667795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.667795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.750531 (E_RNA)
where:
Base-Base interactions energy: -198.111
where: short stacking energy: -72.967
Base-Backbone interact. energy: -0.280
local terms energy: -85.360262
where:
bonds (distance) C4'-P energy: -12.985
bonds (distance) P-C4' energy: -22.035
flat angles C4'-P-C4' energy: -17.980
flat angles P-C4'-P energy: -15.238
tors. eta vs tors. theta energy: -17.123
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 168
Temperature: 1.157143
Total energy: -282.074717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.074717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.099643 (E_RNA)
where:
Base-Base interactions energy: -207.987
where: short stacking energy: -70.843
Base-Backbone interact. energy: -0.958
local terms energy: -73.155149
where:
bonds (distance) C4'-P energy: -15.608
bonds (distance) P-C4' energy: -20.576
flat angles C4'-P-C4' energy: -14.808
flat angles P-C4'-P energy: -5.855
tors. eta vs tors. theta energy: -16.309
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 168
Temperature: 1.221429
Total energy: -255.258426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.258426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.578250 (E_RNA)
where:
Base-Base interactions energy: -185.044
where: short stacking energy: -76.537
Base-Backbone interact. energy: -1.289
local terms energy: -75.245257
where:
bonds (distance) C4'-P energy: -8.480
bonds (distance) P-C4' energy: -17.649
flat angles C4'-P-C4' energy: -22.396
flat angles P-C4'-P energy: -6.641
tors. eta vs tors. theta energy: -20.078
Dist. restrs. and SS energy: 6.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 168
Temperature: 1.285714
Total energy: -245.156432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.156432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.551230 (E_RNA)
where:
Base-Base interactions energy: -176.308
where: short stacking energy: -64.868
Base-Backbone interact. energy: 0.540
local terms energy: -69.783769
where:
bonds (distance) C4'-P energy: -15.174
bonds (distance) P-C4' energy: -16.804
flat angles C4'-P-C4' energy: -16.534
flat angles P-C4'-P energy: -12.657
tors. eta vs tors. theta energy: -8.615
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 168
Temperature: 1.350000
Total energy: -250.773410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.773410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.209570 (E_RNA)
where:
Base-Base interactions energy: -175.065
where: short stacking energy: -66.770
Base-Backbone interact. energy: 2.110
local terms energy: -78.254623
where:
bonds (distance) C4'-P energy: -18.259
bonds (distance) P-C4' energy: -17.952
flat angles C4'-P-C4' energy: -17.335
flat angles P-C4'-P energy: -9.109
tors. eta vs tors. theta energy: -15.599
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -340.408563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.408563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.470698 (E_RNA)
where:
Base-Base interactions energy: -250.245
where: short stacking energy: -97.097
Base-Backbone interact. energy: 1.787
local terms energy: -92.012561
where:
bonds (distance) C4'-P energy: -20.527
bonds (distance) P-C4' energy: -18.197
flat angles C4'-P-C4' energy: -20.155
flat angles P-C4'-P energy: -11.171
tors. eta vs tors. theta energy: -21.963
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 169
Temperature: 0.964286
Total energy: -328.222181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.222181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.437471 (E_RNA)
where:
Base-Base interactions energy: -238.378
where: short stacking energy: -92.510
Base-Backbone interact. energy: -0.291
local terms energy: -89.767719
where:
bonds (distance) C4'-P energy: -16.848
bonds (distance) P-C4' energy: -18.475
flat angles C4'-P-C4' energy: -16.819
flat angles P-C4'-P energy: -16.957
tors. eta vs tors. theta energy: -20.669
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 169
Temperature: 1.028571
Total energy: -332.270679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.270679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.515851 (E_RNA)
where:
Base-Base interactions energy: -236.471
where: short stacking energy: -99.677
Base-Backbone interact. energy: -0.978
local terms energy: -95.067444
where:
bonds (distance) C4'-P energy: -21.119
bonds (distance) P-C4' energy: -13.298
flat angles C4'-P-C4' energy: -20.143
flat angles P-C4'-P energy: -12.012
tors. eta vs tors. theta energy: -28.495
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 169
Temperature: 1.092857
Total energy: -276.686723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.686723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.693306 (E_RNA)
where:
Base-Base interactions energy: -212.105
where: short stacking energy: -80.497
Base-Backbone interact. energy: -0.853
local terms energy: -63.735666
where:
bonds (distance) C4'-P energy: -14.855
bonds (distance) P-C4' energy: -15.242
flat angles C4'-P-C4' energy: -12.008
flat angles P-C4'-P energy: -7.790
tors. eta vs tors. theta energy: -13.841
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 169
Temperature: 1.157143
Total energy: -273.309746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.309746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.399774 (E_RNA)
where:
Base-Base interactions energy: -189.133
where: short stacking energy: -67.850
Base-Backbone interact. energy: -0.690
local terms energy: -83.576080
where:
bonds (distance) C4'-P energy: -15.130
bonds (distance) P-C4' energy: -21.081
flat angles C4'-P-C4' energy: -19.727
flat angles P-C4'-P energy: -11.693
tors. eta vs tors. theta energy: -15.946
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 169
Temperature: 1.221429
Total energy: -251.509477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.509477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.052745 (E_RNA)
where:
Base-Base interactions energy: -175.819
where: short stacking energy: -61.949
Base-Backbone interact. energy: -0.364
local terms energy: -75.869189
where:
bonds (distance) C4'-P energy: -22.563
bonds (distance) P-C4' energy: -18.928
flat angles C4'-P-C4' energy: -14.259
flat angles P-C4'-P energy: -10.119
tors. eta vs tors. theta energy: -9.999
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 169
Temperature: 1.285714
Total energy: -246.732542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.732542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.663734 (E_RNA)
where:
Base-Base interactions energy: -200.654
where: short stacking energy: -80.007
Base-Backbone interact. energy: -0.141
local terms energy: -55.868150
where:
bonds (distance) C4'-P energy: -7.652
bonds (distance) P-C4' energy: -9.596
flat angles C4'-P-C4' energy: -6.564
flat angles P-C4'-P energy: -10.347
tors. eta vs tors. theta energy: -21.708
Dist. restrs. and SS energy: 9.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 169
Temperature: 1.350000
Total energy: -230.479094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.479094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.262823 (E_RNA)
where:
Base-Base interactions energy: -166.209
where: short stacking energy: -57.218
Base-Backbone interact. energy: 0.870
local terms energy: -65.923772
where:
bonds (distance) C4'-P energy: -12.186
bonds (distance) P-C4' energy: -19.215
flat angles C4'-P-C4' energy: -9.294
flat angles P-C4'-P energy: -11.839
tors. eta vs tors. theta energy: -13.389
Dist. restrs. and SS energy: 0.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 170
Temperature: 0.900000
Total energy: -344.694009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.694009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.711496 (E_RNA)
where:
Base-Base interactions energy: -254.734
where: short stacking energy: -89.947
Base-Backbone interact. energy: -0.312
local terms energy: -89.665510
where:
bonds (distance) C4'-P energy: -17.462
bonds (distance) P-C4' energy: -20.225
flat angles C4'-P-C4' energy: -19.823
flat angles P-C4'-P energy: -11.203
tors. eta vs tors. theta energy: -20.953
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 170
Temperature: 0.964286
Total energy: -325.166147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.166147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.286004 (E_RNA)
where:
Base-Base interactions energy: -235.299
where: short stacking energy: -89.069
Base-Backbone interact. energy: -0.616
local terms energy: -89.371225
where:
bonds (distance) C4'-P energy: -15.146
bonds (distance) P-C4' energy: -19.729
flat angles C4'-P-C4' energy: -19.768
flat angles P-C4'-P energy: -16.051
tors. eta vs tors. theta energy: -18.678
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 170
Temperature: 1.028571
Total energy: -334.871142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.871142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.191550 (E_RNA)
where:
Base-Base interactions energy: -237.600
where: short stacking energy: -93.980
Base-Backbone interact. energy: -0.161
local terms energy: -97.430398
where:
bonds (distance) C4'-P energy: -18.820
bonds (distance) P-C4' energy: -14.646
flat angles C4'-P-C4' energy: -18.981
flat angles P-C4'-P energy: -16.103
tors. eta vs tors. theta energy: -28.880
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 170
Temperature: 1.092857
Total energy: -288.565942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.565942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.590724 (E_RNA)
where:
Base-Base interactions energy: -211.010
where: short stacking energy: -80.085
Base-Backbone interact. energy: -1.050
local terms energy: -76.530963
where:
bonds (distance) C4'-P energy: -16.885
bonds (distance) P-C4' energy: -14.932
flat angles C4'-P-C4' energy: -19.119
flat angles P-C4'-P energy: -10.299
tors. eta vs tors. theta energy: -15.297
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 170
Temperature: 1.157143
Total energy: -259.065090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.065090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.299168 (E_RNA)
where:
Base-Base interactions energy: -179.059
where: short stacking energy: -71.014
Base-Backbone interact. energy: -0.200
local terms energy: -80.040188
where:
bonds (distance) C4'-P energy: -14.607
bonds (distance) P-C4' energy: -14.632
flat angles C4'-P-C4' energy: -16.628
flat angles P-C4'-P energy: -14.935
tors. eta vs tors. theta energy: -19.237
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 170
Temperature: 1.221429
Total energy: -237.234921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.234921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.424468 (E_RNA)
where:
Base-Base interactions energy: -173.035
where: short stacking energy: -56.091
Base-Backbone interact. energy: -0.168
local terms energy: -64.221062
where:
bonds (distance) C4'-P energy: -9.911
bonds (distance) P-C4' energy: -13.102
flat angles C4'-P-C4' energy: -17.307
flat angles P-C4'-P energy: -16.446
tors. eta vs tors. theta energy: -7.456
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 170
Temperature: 1.285714
Total energy: -243.172285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.172285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.767246 (E_RNA)
where:
Base-Base interactions energy: -174.232
where: short stacking energy: -72.703
Base-Backbone interact. energy: 2.086
local terms energy: -71.621820
where:
bonds (distance) C4'-P energy: -17.490
bonds (distance) P-C4' energy: -19.284
flat angles C4'-P-C4' energy: -7.341
flat angles P-C4'-P energy: -13.333
tors. eta vs tors. theta energy: -14.174
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 170
Temperature: 1.350000
Total energy: -264.824295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.824295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.131005 (E_RNA)
where:
Base-Base interactions energy: -207.347
where: short stacking energy: -83.490
Base-Backbone interact. energy: 0.865
local terms energy: -66.649363
where:
bonds (distance) C4'-P energy: -13.951
bonds (distance) P-C4' energy: -7.218
flat angles C4'-P-C4' energy: -16.935
flat angles P-C4'-P energy: -11.566
tors. eta vs tors. theta energy: -16.979
Dist. restrs. and SS energy: 8.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 171
Temperature: 0.900000
Total energy: -357.544010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.544010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.599279 (E_RNA)
where:
Base-Base interactions energy: -255.519
where: short stacking energy: -97.626
Base-Backbone interact. energy: -0.607
local terms energy: -101.472704
where:
bonds (distance) C4'-P energy: -19.509
bonds (distance) P-C4' energy: -20.189
flat angles C4'-P-C4' energy: -21.578
flat angles P-C4'-P energy: -15.604
tors. eta vs tors. theta energy: -24.594
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 171
Temperature: 0.964286
Total energy: -331.825457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.825457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.911930 (E_RNA)
where:
Base-Base interactions energy: -234.679
where: short stacking energy: -93.267
Base-Backbone interact. energy: -0.217
local terms energy: -97.015594
where:
bonds (distance) C4'-P energy: -19.472
bonds (distance) P-C4' energy: -17.142
flat angles C4'-P-C4' energy: -18.917
flat angles P-C4'-P energy: -14.835
tors. eta vs tors. theta energy: -26.650
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 171
Temperature: 1.028571
Total energy: -331.294699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.294699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.295365 (E_RNA)
where:
Base-Base interactions energy: -239.890
where: short stacking energy: -95.247
Base-Backbone interact. energy: -0.175
local terms energy: -91.230651
where:
bonds (distance) C4'-P energy: -17.058
bonds (distance) P-C4' energy: -20.207
flat angles C4'-P-C4' energy: -17.232
flat angles P-C4'-P energy: -13.768
tors. eta vs tors. theta energy: -22.967
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 171
Temperature: 1.092857
Total energy: -266.032761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.032761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.041940 (E_RNA)
where:
Base-Base interactions energy: -187.714
where: short stacking energy: -69.453
Base-Backbone interact. energy: 0.095
local terms energy: -78.422990
where:
bonds (distance) C4'-P energy: -18.230
bonds (distance) P-C4' energy: -18.908
flat angles C4'-P-C4' energy: -10.472
flat angles P-C4'-P energy: -13.706
tors. eta vs tors. theta energy: -17.108
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 171
Temperature: 1.157143
Total energy: -303.298188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.298188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.454422 (E_RNA)
where:
Base-Base interactions energy: -219.868
where: short stacking energy: -84.059
Base-Backbone interact. energy: -1.059
local terms energy: -82.527616
where:
bonds (distance) C4'-P energy: -15.680
bonds (distance) P-C4' energy: -19.291
flat angles C4'-P-C4' energy: -16.544
flat angles P-C4'-P energy: -12.623
tors. eta vs tors. theta energy: -18.390
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 171
Temperature: 1.221429
Total energy: -236.767498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.767498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.034147 (E_RNA)
where:
Base-Base interactions energy: -168.984
where: short stacking energy: -54.252
Base-Backbone interact. energy: -0.856
local terms energy: -67.194478
where:
bonds (distance) C4'-P energy: -15.166
bonds (distance) P-C4' energy: -20.065
flat angles C4'-P-C4' energy: -17.793
flat angles P-C4'-P energy: -9.214
tors. eta vs tors. theta energy: -4.956
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 171
Temperature: 1.285714
Total energy: -228.203775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.203775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.331044 (E_RNA)
where:
Base-Base interactions energy: -149.076
where: short stacking energy: -48.381
Base-Backbone interact. energy: -1.702
local terms energy: -78.553279
where:
bonds (distance) C4'-P energy: -17.438
bonds (distance) P-C4' energy: -13.449
flat angles C4'-P-C4' energy: -23.774
flat angles P-C4'-P energy: -8.818
tors. eta vs tors. theta energy: -15.075
Dist. restrs. and SS energy: 1.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 171
Temperature: 1.350000
Total energy: -273.046040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.046040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.804555 (E_RNA)
where:
Base-Base interactions energy: -197.762
where: short stacking energy: -78.896
Base-Backbone interact. energy: 0.081
local terms energy: -83.124123
where:
bonds (distance) C4'-P energy: -16.007
bonds (distance) P-C4' energy: -12.945
flat angles C4'-P-C4' energy: -19.649
flat angles P-C4'-P energy: -11.441
tors. eta vs tors. theta energy: -23.082
Dist. restrs. and SS energy: 7.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 172
Temperature: 0.900000
Total energy: -347.034460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.034460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.110834 (E_RNA)
where:
Base-Base interactions energy: -246.267
where: short stacking energy: -101.216
Base-Backbone interact. energy: -0.272
local terms energy: -100.571860
where:
bonds (distance) C4'-P energy: -17.327
bonds (distance) P-C4' energy: -19.726
flat angles C4'-P-C4' energy: -22.117
flat angles P-C4'-P energy: -17.254
tors. eta vs tors. theta energy: -24.148
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 172
Temperature: 0.964286
Total energy: -345.804674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.804674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.886904 (E_RNA)
where:
Base-Base interactions energy: -239.580
where: short stacking energy: -93.918
Base-Backbone interact. energy: -0.558
local terms energy: -105.748196
where:
bonds (distance) C4'-P energy: -23.346
bonds (distance) P-C4' energy: -20.766
flat angles C4'-P-C4' energy: -20.123
flat angles P-C4'-P energy: -15.481
tors. eta vs tors. theta energy: -26.033
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 172
Temperature: 1.028571
Total energy: -279.749162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.749162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.936050 (E_RNA)
where:
Base-Base interactions energy: -195.750
where: short stacking energy: -66.735
Base-Backbone interact. energy: -0.311
local terms energy: -83.874795
where:
bonds (distance) C4'-P energy: -18.342
bonds (distance) P-C4' energy: -18.237
flat angles C4'-P-C4' energy: -17.964
flat angles P-C4'-P energy: -14.778
tors. eta vs tors. theta energy: -14.554
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 172
Temperature: 1.092857
Total energy: -326.754184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.754184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.824942 (E_RNA)
where:
Base-Base interactions energy: -231.225
where: short stacking energy: -91.674
Base-Backbone interact. energy: 0.393
local terms energy: -95.992402
where:
bonds (distance) C4'-P energy: -15.328
bonds (distance) P-C4' energy: -18.994
flat angles C4'-P-C4' energy: -22.803
flat angles P-C4'-P energy: -15.189
tors. eta vs tors. theta energy: -23.679
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 172
Temperature: 1.157143
Total energy: -283.787072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.787072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.957233 (E_RNA)
where:
Base-Base interactions energy: -204.204
where: short stacking energy: -75.354
Base-Backbone interact. energy: -1.817
local terms energy: -77.935812
where:
bonds (distance) C4'-P energy: -14.913
bonds (distance) P-C4' energy: -17.513
flat angles C4'-P-C4' energy: -19.033
flat angles P-C4'-P energy: -8.612
tors. eta vs tors. theta energy: -17.864
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 172
Temperature: 1.221429
Total energy: -243.008934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.008934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.010736 (E_RNA)
where:
Base-Base interactions energy: -166.833
where: short stacking energy: -56.181
Base-Backbone interact. energy: -0.430
local terms energy: -75.747246
where:
bonds (distance) C4'-P energy: -15.440
bonds (distance) P-C4' energy: -19.576
flat angles C4'-P-C4' energy: -19.418
flat angles P-C4'-P energy: -12.420
tors. eta vs tors. theta energy: -8.893
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 172
Temperature: 1.285714
Total energy: -258.230230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.230230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.046672 (E_RNA)
where:
Base-Base interactions energy: -186.061
where: short stacking energy: -70.827
Base-Backbone interact. energy: 0.080
local terms energy: -79.065969
where:
bonds (distance) C4'-P energy: -15.927
bonds (distance) P-C4' energy: -19.471
flat angles C4'-P-C4' energy: -15.067
flat angles P-C4'-P energy: -12.175
tors. eta vs tors. theta energy: -16.426
Dist. restrs. and SS energy: 6.816 (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: 2
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -222.063397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.063397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.704403 (E_RNA)
where:
Base-Base interactions energy: -159.301
where: short stacking energy: -63.578
Base-Backbone interact. energy: -0.433
local terms energy: -64.970780
where:
bonds (distance) C4'-P energy: -16.440
bonds (distance) P-C4' energy: -15.184
flat angles C4'-P-C4' energy: -10.201
flat angles P-C4'-P energy: -7.629
tors. eta vs tors. theta energy: -15.517
Dist. restrs. and SS energy: 2.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -340.194654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.194654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.200432 (E_RNA)
where:
Base-Base interactions energy: -242.876
where: short stacking energy: -100.125
Base-Backbone interact. energy: -0.001
local terms energy: -97.323570
where:
bonds (distance) C4'-P energy: -17.857
bonds (distance) P-C4' energy: -17.782
flat angles C4'-P-C4' energy: -22.805
flat angles P-C4'-P energy: -13.956
tors. eta vs tors. theta energy: -24.925
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 173
Temperature: 0.964286
Total energy: -334.837134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.837134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.107345 (E_RNA)
where:
Base-Base interactions energy: -239.400
where: short stacking energy: -97.444
Base-Backbone interact. energy: -0.681
local terms energy: -95.026697
where:
bonds (distance) C4'-P energy: -17.614
bonds (distance) P-C4' energy: -13.433
flat angles C4'-P-C4' energy: -21.768
flat angles P-C4'-P energy: -17.238
tors. eta vs tors. theta energy: -24.974
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 173
Temperature: 1.028571
Total energy: -281.450697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.450697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.521345 (E_RNA)
where:
Base-Base interactions energy: -194.678
where: short stacking energy: -72.928
Base-Backbone interact. energy: -0.300
local terms energy: -86.543361
where:
bonds (distance) C4'-P energy: -21.418
bonds (distance) P-C4' energy: -16.016
flat angles C4'-P-C4' energy: -22.637
flat angles P-C4'-P energy: -8.335
tors. eta vs tors. theta energy: -18.138
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 173
Temperature: 1.092857
Total energy: -317.720299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.720299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.048722 (E_RNA)
where:
Base-Base interactions energy: -230.429
where: short stacking energy: -88.779
Base-Backbone interact. energy: -0.400
local terms energy: -87.219211
where:
bonds (distance) C4'-P energy: -13.344
bonds (distance) P-C4' energy: -20.253
flat angles C4'-P-C4' energy: -22.324
flat angles P-C4'-P energy: -10.285
tors. eta vs tors. theta energy: -21.014
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 173
Temperature: 1.157143
Total energy: -286.638360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.638360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.758915 (E_RNA)
where:
Base-Base interactions energy: -202.380
where: short stacking energy: -74.955
Base-Backbone interact. energy: -1.465
local terms energy: -82.914375
where:
bonds (distance) C4'-P energy: -21.107
bonds (distance) P-C4' energy: -13.705
flat angles C4'-P-C4' energy: -19.531
flat angles P-C4'-P energy: -12.558
tors. eta vs tors. theta energy: -16.014
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 173
Temperature: 1.221429
Total energy: -242.374825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.374825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.437929 (E_RNA)
where:
Base-Base interactions energy: -170.284
where: short stacking energy: -55.168
Base-Backbone interact. energy: 0.280
local terms energy: -72.434097
where:
bonds (distance) C4'-P energy: -13.232
bonds (distance) P-C4' energy: -19.393
flat angles C4'-P-C4' energy: -17.773
flat angles P-C4'-P energy: -14.112
tors. eta vs tors. theta energy: -7.924
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 173
Temperature: 1.285714
Total energy: -251.182993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.182993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.720257 (E_RNA)
where:
Base-Base interactions energy: -182.663
where: short stacking energy: -73.387
Base-Backbone interact. energy: 0.173
local terms energy: -74.230544
where:
bonds (distance) C4'-P energy: -12.491
bonds (distance) P-C4' energy: -18.853
flat angles C4'-P-C4' energy: -14.799
flat angles P-C4'-P energy: -8.976
tors. eta vs tors. theta energy: -19.111
Dist. restrs. and SS energy: 5.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -220.296767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.296767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.415185 (E_RNA)
where:
Base-Base interactions energy: -157.394
where: short stacking energy: -54.968
Base-Backbone interact. energy: -0.084
local terms energy: -62.937650
where:
bonds (distance) C4'-P energy: -15.861
bonds (distance) P-C4' energy: -18.968
flat angles C4'-P-C4' energy: -12.479
flat angles P-C4'-P energy: -9.452
tors. eta vs tors. theta energy: -6.177
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -344.492930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.492930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.520531 (E_RNA)
where:
Base-Base interactions energy: -244.857
where: short stacking energy: -88.076
Base-Backbone interact. energy: 2.067
local terms energy: -101.730188
where:
bonds (distance) C4'-P energy: -21.690
bonds (distance) P-C4' energy: -22.143
flat angles C4'-P-C4' energy: -19.488
flat angles P-C4'-P energy: -16.452
tors. eta vs tors. theta energy: -21.958
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 174
Temperature: 0.964286
Total energy: -331.300495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.300495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.417536 (E_RNA)
where:
Base-Base interactions energy: -230.580
where: short stacking energy: -97.647
Base-Backbone interact. energy: 0.255
local terms energy: -101.092292
where:
bonds (distance) C4'-P energy: -17.806
bonds (distance) P-C4' energy: -20.241
flat angles C4'-P-C4' energy: -20.094
flat angles P-C4'-P energy: -16.556
tors. eta vs tors. theta energy: -26.396
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 174
Temperature: 1.028571
Total energy: -300.156717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.156717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.293192 (E_RNA)
where:
Base-Base interactions energy: -221.929
where: short stacking energy: -85.151
Base-Backbone interact. energy: -0.462
local terms energy: -77.902539
where:
bonds (distance) C4'-P energy: -16.081
bonds (distance) P-C4' energy: -20.069
flat angles C4'-P-C4' energy: -12.400
flat angles P-C4'-P energy: -8.182
tors. eta vs tors. theta energy: -21.171
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 174
Temperature: 1.092857
Total energy: -298.242260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.242260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.255620 (E_RNA)
where:
Base-Base interactions energy: -208.392
where: short stacking energy: -81.903
Base-Backbone interact. energy: -1.041
local terms energy: -88.823074
where:
bonds (distance) C4'-P energy: -18.821
bonds (distance) P-C4' energy: -14.565
flat angles C4'-P-C4' energy: -18.024
flat angles P-C4'-P energy: -16.115
tors. eta vs tors. theta energy: -21.298
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 174
Temperature: 1.157143
Total energy: -284.374641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.374641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.494708 (E_RNA)
where:
Base-Base interactions energy: -201.893
where: short stacking energy: -71.982
Base-Backbone interact. energy: -1.065
local terms energy: -81.536785
where:
bonds (distance) C4'-P energy: -13.993
bonds (distance) P-C4' energy: -22.560
flat angles C4'-P-C4' energy: -17.963
flat angles P-C4'-P energy: -13.039
tors. eta vs tors. theta energy: -13.983
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 174
Temperature: 1.221429
Total energy: -239.737292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.737292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.750648 (E_RNA)
where:
Base-Base interactions energy: -177.973
where: short stacking energy: -61.344
Base-Backbone interact. energy: -0.785
local terms energy: -60.992312
where:
bonds (distance) C4'-P energy: -11.316
bonds (distance) P-C4' energy: -12.942
flat angles C4'-P-C4' energy: -19.267
flat angles P-C4'-P energy: -7.928
tors. eta vs tors. theta energy: -9.540
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 174
Temperature: 1.285714
Total energy: -262.934495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.934495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.796541 (E_RNA)
where:
Base-Base interactions energy: -196.318
where: short stacking energy: -76.508
Base-Backbone interact. energy: 0.919
local terms energy: -73.397224
where:
bonds (distance) C4'-P energy: -14.116
bonds (distance) P-C4' energy: -15.883
flat angles C4'-P-C4' energy: -16.639
flat angles P-C4'-P energy: -13.155
tors. eta vs tors. theta energy: -13.604
Dist. restrs. and SS energy: 5.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -216.729389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.729389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.403552 (E_RNA)
where:
Base-Base interactions energy: -149.784
where: short stacking energy: -54.250
Base-Backbone interact. energy: -0.396
local terms energy: -67.224249
where:
bonds (distance) C4'-P energy: -17.902
bonds (distance) P-C4' energy: -19.644
flat angles C4'-P-C4' energy: -19.142
flat angles P-C4'-P energy: -6.154
tors. eta vs tors. theta energy: -4.382
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -344.459322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.459322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.646542 (E_RNA)
where:
Base-Base interactions energy: -245.781
where: short stacking energy: -94.022
Base-Backbone interact. energy: 0.381
local terms energy: -99.246682
where:
bonds (distance) C4'-P energy: -23.246
bonds (distance) P-C4' energy: -20.669
flat angles C4'-P-C4' energy: -22.539
flat angles P-C4'-P energy: -8.988
tors. eta vs tors. theta energy: -23.805
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 175
Temperature: 0.964286
Total energy: -327.215998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.215998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.369276 (E_RNA)
where:
Base-Base interactions energy: -230.666
where: short stacking energy: -97.328
Base-Backbone interact. energy: -0.777
local terms energy: -95.926131
where:
bonds (distance) C4'-P energy: -14.529
bonds (distance) P-C4' energy: -21.720
flat angles C4'-P-C4' energy: -21.137
flat angles P-C4'-P energy: -11.685
tors. eta vs tors. theta energy: -26.856
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 175
Temperature: 1.028571
Total energy: -302.824510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.824510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.171874 (E_RNA)
where:
Base-Base interactions energy: -214.843
where: short stacking energy: -91.474
Base-Backbone interact. energy: 2.473
local terms energy: -90.801744
where:
bonds (distance) C4'-P energy: -17.111
bonds (distance) P-C4' energy: -19.351
flat angles C4'-P-C4' energy: -19.392
flat angles P-C4'-P energy: -11.972
tors. eta vs tors. theta energy: -22.976
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 175
Temperature: 1.092857
Total energy: -295.143266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.143266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.178850 (E_RNA)
where:
Base-Base interactions energy: -211.681
where: short stacking energy: -81.237
Base-Backbone interact. energy: -1.138
local terms energy: -82.360373
where:
bonds (distance) C4'-P energy: -18.172
bonds (distance) P-C4' energy: -20.001
flat angles C4'-P-C4' energy: -15.045
flat angles P-C4'-P energy: -11.613
tors. eta vs tors. theta energy: -17.529
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 175
Temperature: 1.157143
Total energy: -266.560709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.560709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.182582 (E_RNA)
where:
Base-Base interactions energy: -186.087
where: short stacking energy: -74.598
Base-Backbone interact. energy: 0.129
local terms energy: -81.225121
where:
bonds (distance) C4'-P energy: -18.285
bonds (distance) P-C4' energy: -17.369
flat angles C4'-P-C4' energy: -10.521
flat angles P-C4'-P energy: -15.718
tors. eta vs tors. theta energy: -19.331
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 175
Temperature: 1.221429
Total energy: -260.378527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.378527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.834879 (E_RNA)
where:
Base-Base interactions energy: -190.460
where: short stacking energy: -68.752
Base-Backbone interact. energy: 0.393
local terms energy: -75.767487
where:
bonds (distance) C4'-P energy: -14.656
bonds (distance) P-C4' energy: -17.387
flat angles C4'-P-C4' energy: -16.235
flat angles P-C4'-P energy: -9.758
tors. eta vs tors. theta energy: -17.732
Dist. restrs. and SS energy: 5.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 175
Temperature: 1.285714
Total energy: -225.355761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.355761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.444463 (E_RNA)
where:
Base-Base interactions energy: -162.532
where: short stacking energy: -58.404
Base-Backbone interact. energy: 0.834
local terms energy: -63.746175
where:
bonds (distance) C4'-P energy: -18.059
bonds (distance) P-C4' energy: -14.111
flat angles C4'-P-C4' energy: -12.077
flat angles P-C4'-P energy: -9.221
tors. eta vs tors. theta energy: -10.277
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -200.784588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.784588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.957608 (E_RNA)
where:
Base-Base interactions energy: -151.170
where: short stacking energy: -47.432
Base-Backbone interact. energy: -0.328
local terms energy: -49.459780
where:
bonds (distance) C4'-P energy: -12.736
bonds (distance) P-C4' energy: -13.229
flat angles C4'-P-C4' energy: -12.858
flat angles P-C4'-P energy: -8.887
tors. eta vs tors. theta energy: -1.750
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 176
Temperature: 0.900000
Total energy: -345.282032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.282032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.710347 (E_RNA)
where:
Base-Base interactions energy: -243.507
where: short stacking energy: -93.294
Base-Backbone interact. energy: -1.013
local terms energy: -101.190853
where:
bonds (distance) C4'-P energy: -19.099
bonds (distance) P-C4' energy: -19.864
flat angles C4'-P-C4' energy: -19.964
flat angles P-C4'-P energy: -16.978
tors. eta vs tors. theta energy: -25.286
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 176
Temperature: 0.964286
Total energy: -330.308821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.308821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.390705 (E_RNA)
where:
Base-Base interactions energy: -239.276
where: short stacking energy: -99.995
Base-Backbone interact. energy: -0.544
local terms energy: -90.570797
where:
bonds (distance) C4'-P energy: -12.215
bonds (distance) P-C4' energy: -20.569
flat angles C4'-P-C4' energy: -16.707
flat angles P-C4'-P energy: -14.555
tors. eta vs tors. theta energy: -26.525
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 176
Temperature: 1.028571
Total energy: -304.328723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.328723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.383505 (E_RNA)
where:
Base-Base interactions energy: -219.188
where: short stacking energy: -80.892
Base-Backbone interact. energy: -1.337
local terms energy: -83.858743
where:
bonds (distance) C4'-P energy: -15.865
bonds (distance) P-C4' energy: -15.619
flat angles C4'-P-C4' energy: -20.718
flat angles P-C4'-P energy: -14.504
tors. eta vs tors. theta energy: -17.153
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 176
Temperature: 1.092857
Total energy: -302.579541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.579541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.722725 (E_RNA)
where:
Base-Base interactions energy: -211.766
where: short stacking energy: -82.379
Base-Backbone interact. energy: -0.127
local terms energy: -90.829647
where:
bonds (distance) C4'-P energy: -14.503
bonds (distance) P-C4' energy: -19.625
flat angles C4'-P-C4' energy: -20.877
flat angles P-C4'-P energy: -15.294
tors. eta vs tors. theta energy: -20.530
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 176
Temperature: 1.157143
Total energy: -271.154498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.154498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.559454 (E_RNA)
where:
Base-Base interactions energy: -193.232
where: short stacking energy: -76.547
Base-Backbone interact. energy: -0.614
local terms energy: -83.713466
where:
bonds (distance) C4'-P energy: -23.181
bonds (distance) P-C4' energy: -15.589
flat angles C4'-P-C4' energy: -14.360
flat angles P-C4'-P energy: -13.829
tors. eta vs tors. theta energy: -16.755
Dist. restrs. and SS energy: 6.405 (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: 6
=====================================
Write number: 176
Temperature: 1.221429
Total energy: -257.862852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.862852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.383847 (E_RNA)
where:
Base-Base interactions energy: -181.633
where: short stacking energy: -63.552
Base-Backbone interact. energy: -0.709
local terms energy: -76.041459
where:
bonds (distance) C4'-P energy: -13.627
bonds (distance) P-C4' energy: -15.314
flat angles C4'-P-C4' energy: -19.669
flat angles P-C4'-P energy: -10.211
tors. eta vs tors. theta energy: -17.220
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 176
Temperature: 1.285714
Total energy: -214.913707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.913707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.145012 (E_RNA)
where:
Base-Base interactions energy: -155.084
where: short stacking energy: -55.064
Base-Backbone interact. energy: -0.158
local terms energy: -59.903108
where:
bonds (distance) C4'-P energy: -10.181
bonds (distance) P-C4' energy: -19.024
flat angles C4'-P-C4' energy: -13.771
flat angles P-C4'-P energy: -10.109
tors. eta vs tors. theta energy: -6.818
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -217.410583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.410583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.062264 (E_RNA)
where:
Base-Base interactions energy: -154.354
where: short stacking energy: -52.778
Base-Backbone interact. energy: -0.587
local terms energy: -63.122034
where:
bonds (distance) C4'-P energy: -8.061
bonds (distance) P-C4' energy: -16.511
flat angles C4'-P-C4' energy: -23.543
flat angles P-C4'-P energy: -9.479
tors. eta vs tors. theta energy: -5.528
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -346.076571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.076571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.096664 (E_RNA)
where:
Base-Base interactions energy: -253.850
where: short stacking energy: -95.214
Base-Backbone interact. energy: -0.496
local terms energy: -91.750213
where:
bonds (distance) C4'-P energy: -16.920
bonds (distance) P-C4' energy: -20.612
flat angles C4'-P-C4' energy: -19.299
flat angles P-C4'-P energy: -10.855
tors. eta vs tors. theta energy: -24.064
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 177
Temperature: 0.964286
Total energy: -328.735689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.735689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.748434 (E_RNA)
where:
Base-Base interactions energy: -235.483
where: short stacking energy: -95.236
Base-Backbone interact. energy: 0.843
local terms energy: -94.108308
where:
bonds (distance) C4'-P energy: -18.360
bonds (distance) P-C4' energy: -17.853
flat angles C4'-P-C4' energy: -17.179
flat angles P-C4'-P energy: -14.957
tors. eta vs tors. theta energy: -25.759
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 177
Temperature: 1.028571
Total energy: -303.227781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.227781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.343009 (E_RNA)
where:
Base-Base interactions energy: -215.933
where: short stacking energy: -84.427
Base-Backbone interact. energy: -1.360
local terms energy: -86.049494
where:
bonds (distance) C4'-P energy: -18.191
bonds (distance) P-C4' energy: -17.427
flat angles C4'-P-C4' energy: -17.538
flat angles P-C4'-P energy: -11.192
tors. eta vs tors. theta energy: -21.702
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 177
Temperature: 1.092857
Total energy: -304.109719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.109719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.243929 (E_RNA)
where:
Base-Base interactions energy: -221.473
where: short stacking energy: -80.660
Base-Backbone interact. energy: -2.050
local terms energy: -80.720841
where:
bonds (distance) C4'-P energy: -15.716
bonds (distance) P-C4' energy: -13.567
flat angles C4'-P-C4' energy: -22.990
flat angles P-C4'-P energy: -8.773
tors. eta vs tors. theta energy: -19.676
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 177
Temperature: 1.157143
Total energy: -250.826862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.826862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.099898 (E_RNA)
where:
Base-Base interactions energy: -180.481
where: short stacking energy: -69.720
Base-Backbone interact. energy: -0.562
local terms energy: -77.056746
where:
bonds (distance) C4'-P energy: -19.541
bonds (distance) P-C4' energy: -16.511
flat angles C4'-P-C4' energy: -17.136
flat angles P-C4'-P energy: -8.322
tors. eta vs tors. theta energy: -15.547
Dist. restrs. and SS energy: 7.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 177
Temperature: 1.221429
Total energy: -245.170224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.170224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.202097 (E_RNA)
where:
Base-Base interactions energy: -171.106
where: short stacking energy: -64.848
Base-Backbone interact. energy: -1.105
local terms energy: -72.991880
where:
bonds (distance) C4'-P energy: -8.543
bonds (distance) P-C4' energy: -18.332
flat angles C4'-P-C4' energy: -19.604
flat angles P-C4'-P energy: -11.908
tors. eta vs tors. theta energy: -14.606
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 177
Temperature: 1.285714
Total energy: -250.389131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.389131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.532184 (E_RNA)
where:
Base-Base interactions energy: -177.881
where: short stacking energy: -71.232
Base-Backbone interact. energy: -0.868
local terms energy: -71.783604
where:
bonds (distance) C4'-P energy: -16.081
bonds (distance) P-C4' energy: -13.879
flat angles C4'-P-C4' energy: -15.506
flat angles P-C4'-P energy: -8.533
tors. eta vs tors. theta energy: -17.784
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 177
Temperature: 1.350000
Total energy: -204.781908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.781908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.873377 (E_RNA)
where:
Base-Base interactions energy: -132.780
where: short stacking energy: -48.651
Base-Backbone interact. energy: -0.313
local terms energy: -74.780886
where:
bonds (distance) C4'-P energy: -21.360
bonds (distance) P-C4' energy: -15.266
flat angles C4'-P-C4' energy: -15.529
flat angles P-C4'-P energy: -13.590
tors. eta vs tors. theta energy: -9.036
Dist. restrs. and SS energy: 3.091 (S_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: 178
Temperature: 0.900000
Total energy: -344.645739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.645739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.650339 (E_RNA)
where:
Base-Base interactions energy: -249.772
where: short stacking energy: -93.646
Base-Backbone interact. energy: 1.783
local terms energy: -96.661821
where:
bonds (distance) C4'-P energy: -16.260
bonds (distance) P-C4' energy: -21.763
flat angles C4'-P-C4' energy: -21.308
flat angles P-C4'-P energy: -13.926
tors. eta vs tors. theta energy: -23.406
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 178
Temperature: 0.964286
Total energy: -329.937051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.937051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.221285 (E_RNA)
where:
Base-Base interactions energy: -232.754
where: short stacking energy: -95.162
Base-Backbone interact. energy: -0.263
local terms energy: -97.204319
where:
bonds (distance) C4'-P energy: -12.773
bonds (distance) P-C4' energy: -22.419
flat angles C4'-P-C4' energy: -22.172
flat angles P-C4'-P energy: -15.452
tors. eta vs tors. theta energy: -24.389
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 178
Temperature: 1.028571
Total energy: -313.685874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.685874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.838449 (E_RNA)
where:
Base-Base interactions energy: -220.159
where: short stacking energy: -96.883
Base-Backbone interact. energy: -1.582
local terms energy: -92.097548
where:
bonds (distance) C4'-P energy: -16.295
bonds (distance) P-C4' energy: -14.268
flat angles C4'-P-C4' energy: -22.278
flat angles P-C4'-P energy: -13.802
tors. eta vs tors. theta energy: -25.455
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 178
Temperature: 1.092857
Total energy: -301.211695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.211695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.240293 (E_RNA)
where:
Base-Base interactions energy: -218.167
where: short stacking energy: -76.082
Base-Backbone interact. energy: -1.883
local terms energy: -81.191134
where:
bonds (distance) C4'-P energy: -17.075
bonds (distance) P-C4' energy: -15.914
flat angles C4'-P-C4' energy: -18.902
flat angles P-C4'-P energy: -12.875
tors. eta vs tors. theta energy: -16.425
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 178
Temperature: 1.157143
Total energy: -267.955423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.955423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.878891 (E_RNA)
where:
Base-Base interactions energy: -191.945
where: short stacking energy: -73.588
Base-Backbone interact. energy: -0.335
local terms energy: -80.598896
where:
bonds (distance) C4'-P energy: -16.684
bonds (distance) P-C4' energy: -19.928
flat angles C4'-P-C4' energy: -17.528
flat angles P-C4'-P energy: -10.590
tors. eta vs tors. theta energy: -15.869
Dist. restrs. and SS energy: 4.923 (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: 2
=====================================
Write number: 178
Temperature: 1.221429
Total energy: -232.176089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.176089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.493809 (E_RNA)
where:
Base-Base interactions energy: -170.507
where: short stacking energy: -60.355
Base-Backbone interact. energy: -0.464
local terms energy: -61.523295
where:
bonds (distance) C4'-P energy: -12.916
bonds (distance) P-C4' energy: -18.042
flat angles C4'-P-C4' energy: -9.262
flat angles P-C4'-P energy: -9.432
tors. eta vs tors. theta energy: -11.871
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 178
Temperature: 1.285714
Total energy: -279.718751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.718751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.794251 (E_RNA)
where:
Base-Base interactions energy: -190.762
where: short stacking energy: -77.330
Base-Backbone interact. energy: -0.827
local terms energy: -88.205398
where:
bonds (distance) C4'-P energy: -20.279
bonds (distance) P-C4' energy: -20.890
flat angles C4'-P-C4' energy: -15.883
flat angles P-C4'-P energy: -12.411
tors. eta vs tors. theta energy: -18.742
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -206.828505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.828505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.592150 (E_RNA)
where:
Base-Base interactions energy: -148.852
where: short stacking energy: -55.952
Base-Backbone interact. energy: -1.259
local terms energy: -60.480658
where:
bonds (distance) C4'-P energy: -16.106
bonds (distance) P-C4' energy: -13.237
flat angles C4'-P-C4' energy: -16.546
flat angles P-C4'-P energy: -3.292
tors. eta vs tors. theta energy: -11.300
Dist. restrs. and SS energy: 3.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 179
Temperature: 0.900000
Total energy: -345.549078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.549078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.787898 (E_RNA)
where:
Base-Base interactions energy: -243.538
where: short stacking energy: -95.216
Base-Backbone interact. energy: -0.216
local terms energy: -102.033877
where:
bonds (distance) C4'-P energy: -19.356
bonds (distance) P-C4' energy: -20.711
flat angles C4'-P-C4' energy: -23.448
flat angles P-C4'-P energy: -12.071
tors. eta vs tors. theta energy: -26.447
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 179
Temperature: 0.964286
Total energy: -339.189171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.189171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.265416 (E_RNA)
where:
Base-Base interactions energy: -241.520
where: short stacking energy: -101.655
Base-Backbone interact. energy: 0.311
local terms energy: -98.055783
where:
bonds (distance) C4'-P energy: -16.479
bonds (distance) P-C4' energy: -20.980
flat angles C4'-P-C4' energy: -19.362
flat angles P-C4'-P energy: -16.235
tors. eta vs tors. theta energy: -24.999
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 179
Temperature: 1.028571
Total energy: -315.436344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.436344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.704015 (E_RNA)
where:
Base-Base interactions energy: -225.371
where: short stacking energy: -87.994
Base-Backbone interact. energy: -0.239
local terms energy: -90.093366
where:
bonds (distance) C4'-P energy: -20.026
bonds (distance) P-C4' energy: -18.196
flat angles C4'-P-C4' energy: -16.221
flat angles P-C4'-P energy: -12.575
tors. eta vs tors. theta energy: -23.075
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 179
Temperature: 1.092857
Total energy: -272.246117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.246117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.853330 (E_RNA)
where:
Base-Base interactions energy: -202.925
where: short stacking energy: -72.576
Base-Backbone interact. energy: -1.253
local terms energy: -73.675249
where:
bonds (distance) C4'-P energy: -16.635
bonds (distance) P-C4' energy: -12.315
flat angles C4'-P-C4' energy: -18.132
flat angles P-C4'-P energy: -10.224
tors. eta vs tors. theta energy: -16.369
Dist. restrs. and SS energy: 5.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 179
Temperature: 1.157143
Total energy: -308.498499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.498499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.633196 (E_RNA)
where:
Base-Base interactions energy: -228.933
where: short stacking energy: -84.899
Base-Backbone interact. energy: -0.851
local terms energy: -78.848418
where:
bonds (distance) C4'-P energy: -15.794
bonds (distance) P-C4' energy: -16.776
flat angles C4'-P-C4' energy: -19.226
flat angles P-C4'-P energy: -13.043
tors. eta vs tors. theta energy: -14.009
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 179
Temperature: 1.221429
Total energy: -268.905692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.905692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.013637 (E_RNA)
where:
Base-Base interactions energy: -194.457
where: short stacking energy: -78.005
Base-Backbone interact. energy: -0.222
local terms energy: -74.335382
where:
bonds (distance) C4'-P energy: -14.222
bonds (distance) P-C4' energy: -13.869
flat angles C4'-P-C4' energy: -14.349
flat angles P-C4'-P energy: -12.341
tors. eta vs tors. theta energy: -19.554
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 179
Temperature: 1.285714
Total energy: -230.850569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.850569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.113026 (E_RNA)
where:
Base-Base interactions energy: -166.509
where: short stacking energy: -56.281
Base-Backbone interact. energy: -0.629
local terms energy: -63.975396
where:
bonds (distance) C4'-P energy: -11.466
bonds (distance) P-C4' energy: -17.947
flat angles C4'-P-C4' energy: -13.857
flat angles P-C4'-P energy: -11.212
tors. eta vs tors. theta energy: -9.493
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 179
Temperature: 1.350000
Total energy: -229.043962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.043962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.593579 (E_RNA)
where:
Base-Base interactions energy: -151.480
where: short stacking energy: -47.581
Base-Backbone interact. energy: -0.420
local terms energy: -77.693357
where:
bonds (distance) C4'-P energy: -20.510
bonds (distance) P-C4' energy: -16.112
flat angles C4'-P-C4' energy: -17.641
flat angles P-C4'-P energy: -13.415
tors. eta vs tors. theta energy: -10.015
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 180
Temperature: 0.900000
Total energy: -344.567158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.567158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.740541 (E_RNA)
where:
Base-Base interactions energy: -243.469
where: short stacking energy: -91.683
Base-Backbone interact. energy: -0.650
local terms energy: -100.621694
where:
bonds (distance) C4'-P energy: -16.921
bonds (distance) P-C4' energy: -23.924
flat angles C4'-P-C4' energy: -23.636
flat angles P-C4'-P energy: -12.213
tors. eta vs tors. theta energy: -23.929
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 180
Temperature: 0.964286
Total energy: -323.691575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.691575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.708756 (E_RNA)
where:
Base-Base interactions energy: -230.827
where: short stacking energy: -94.500
Base-Backbone interact. energy: -0.238
local terms energy: -92.642928
where:
bonds (distance) C4'-P energy: -16.573
bonds (distance) P-C4' energy: -16.800
flat angles C4'-P-C4' energy: -18.991
flat angles P-C4'-P energy: -14.629
tors. eta vs tors. theta energy: -25.650
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 180
Temperature: 1.028571
Total energy: -319.560447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.560447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.719728 (E_RNA)
where:
Base-Base interactions energy: -220.683
where: short stacking energy: -92.449
Base-Backbone interact. energy: -0.798
local terms energy: -98.237787
where:
bonds (distance) C4'-P energy: -18.710
bonds (distance) P-C4' energy: -21.951
flat angles C4'-P-C4' energy: -19.388
flat angles P-C4'-P energy: -18.058
tors. eta vs tors. theta energy: -20.130
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 180
Temperature: 1.092857
Total energy: -298.768577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.768577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.114988 (E_RNA)
where:
Base-Base interactions energy: -214.025
where: short stacking energy: -82.197
Base-Backbone interact. energy: -0.430
local terms energy: -89.659605
where:
bonds (distance) C4'-P energy: -17.234
bonds (distance) P-C4' energy: -21.440
flat angles C4'-P-C4' energy: -22.198
flat angles P-C4'-P energy: -9.704
tors. eta vs tors. theta energy: -19.084
Dist. restrs. and SS energy: 5.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 180
Temperature: 1.157143
Total energy: -288.510057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.510057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.818466 (E_RNA)
where:
Base-Base interactions energy: -211.367
where: short stacking energy: -71.724
Base-Backbone interact. energy: -1.255
local terms energy: -76.196696
where:
bonds (distance) C4'-P energy: -15.654
bonds (distance) P-C4' energy: -21.474
flat angles C4'-P-C4' energy: -10.984
flat angles P-C4'-P energy: -11.855
tors. eta vs tors. theta energy: -16.229
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 180
Temperature: 1.221429
Total energy: -279.712787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.712787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.884935 (E_RNA)
where:
Base-Base interactions energy: -204.104
where: short stacking energy: -77.269
Base-Backbone interact. energy: -0.035
local terms energy: -75.745293
where:
bonds (distance) C4'-P energy: -18.204
bonds (distance) P-C4' energy: -16.189
flat angles C4'-P-C4' energy: -19.695
flat angles P-C4'-P energy: -2.716
tors. eta vs tors. theta energy: -18.941
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 180
Temperature: 1.285714
Total energy: -251.197078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.197078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.223980 (E_RNA)
where:
Base-Base interactions energy: -183.404
where: short stacking energy: -64.269
Base-Backbone interact. energy: -0.943
local terms energy: -66.876902
where:
bonds (distance) C4'-P energy: -15.769
bonds (distance) P-C4' energy: -19.821
flat angles C4'-P-C4' energy: -15.022
flat angles P-C4'-P energy: -6.758
tors. eta vs tors. theta energy: -9.507
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -222.125994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.125994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.498222 (E_RNA)
where:
Base-Base interactions energy: -159.801
where: short stacking energy: -53.879
Base-Backbone interact. energy: -0.533
local terms energy: -62.164336
where:
bonds (distance) C4'-P energy: -11.421
bonds (distance) P-C4' energy: -14.466
flat angles C4'-P-C4' energy: -17.976
flat angles P-C4'-P energy: -9.091
tors. eta vs tors. theta energy: -9.210
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 181
Temperature: 0.900000
Total energy: -342.618927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.618927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.637115 (E_RNA)
where:
Base-Base interactions energy: -240.120
where: short stacking energy: -98.349
Base-Backbone interact. energy: 0.226
local terms energy: -102.742841
where:
bonds (distance) C4'-P energy: -20.306
bonds (distance) P-C4' energy: -20.246
flat angles C4'-P-C4' energy: -23.425
flat angles P-C4'-P energy: -14.226
tors. eta vs tors. theta energy: -24.540
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 181
Temperature: 0.964286
Total energy: -308.163702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.163702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.259965 (E_RNA)
where:
Base-Base interactions energy: -217.398
where: short stacking energy: -90.707
Base-Backbone interact. energy: -0.877
local terms energy: -89.985501
where:
bonds (distance) C4'-P energy: -14.933
bonds (distance) P-C4' energy: -20.425
flat angles C4'-P-C4' energy: -19.844
flat angles P-C4'-P energy: -15.560
tors. eta vs tors. theta energy: -19.224
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 181
Temperature: 1.028571
Total energy: -308.680196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.680196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.758534 (E_RNA)
where:
Base-Base interactions energy: -223.280
where: short stacking energy: -89.814
Base-Backbone interact. energy: -0.700
local terms energy: -84.778573
where:
bonds (distance) C4'-P energy: -12.968
bonds (distance) P-C4' energy: -19.554
flat angles C4'-P-C4' energy: -15.392
flat angles P-C4'-P energy: -11.492
tors. eta vs tors. theta energy: -25.372
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 181
Temperature: 1.092857
Total energy: -294.596016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.596016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.601800 (E_RNA)
where:
Base-Base interactions energy: -207.266
where: short stacking energy: -76.310
Base-Backbone interact. energy: -0.650
local terms energy: -86.684989
where:
bonds (distance) C4'-P energy: -19.332
bonds (distance) P-C4' energy: -18.566
flat angles C4'-P-C4' energy: -19.796
flat angles P-C4'-P energy: -10.331
tors. eta vs tors. theta energy: -18.660
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 181
Temperature: 1.157143
Total energy: -280.693361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.693361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.673654 (E_RNA)
where:
Base-Base interactions energy: -203.250
where: short stacking energy: -73.763
Base-Backbone interact. energy: -0.460
local terms energy: -81.963885
where:
bonds (distance) C4'-P energy: -18.077
bonds (distance) P-C4' energy: -18.984
flat angles C4'-P-C4' energy: -15.280
flat angles P-C4'-P energy: -13.430
tors. eta vs tors. theta energy: -16.193
Dist. restrs. and SS energy: 4.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 181
Temperature: 1.221429
Total energy: -268.448193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.448193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.744922 (E_RNA)
where:
Base-Base interactions energy: -185.899
where: short stacking energy: -69.266
Base-Backbone interact. energy: -0.228
local terms energy: -82.618710
where:
bonds (distance) C4'-P energy: -16.607
bonds (distance) P-C4' energy: -18.450
flat angles C4'-P-C4' energy: -19.918
flat angles P-C4'-P energy: -12.374
tors. eta vs tors. theta energy: -15.269
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 181
Temperature: 1.285714
Total energy: -240.362488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.362488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.686027 (E_RNA)
where:
Base-Base interactions energy: -169.970
where: short stacking energy: -59.628
Base-Backbone interact. energy: 1.504
local terms energy: -72.220331
where:
bonds (distance) C4'-P energy: -20.517
bonds (distance) P-C4' energy: -15.453
flat angles C4'-P-C4' energy: -14.492
flat angles P-C4'-P energy: -10.752
tors. eta vs tors. theta energy: -11.008
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -211.295035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.295035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.116305 (E_RNA)
where:
Base-Base interactions energy: -154.315
where: short stacking energy: -61.684
Base-Backbone interact. energy: -0.525
local terms energy: -58.275349
where:
bonds (distance) C4'-P energy: -13.282
bonds (distance) P-C4' energy: -14.619
flat angles C4'-P-C4' energy: -16.885
flat angles P-C4'-P energy: -5.361
tors. eta vs tors. theta energy: -8.129
Dist. restrs. and SS energy: 1.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -344.753675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.753675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.760252 (E_RNA)
where:
Base-Base interactions energy: -249.009
where: short stacking energy: -95.711
Base-Backbone interact. energy: -0.329
local terms energy: -95.422618
where:
bonds (distance) C4'-P energy: -18.115
bonds (distance) P-C4' energy: -16.461
flat angles C4'-P-C4' energy: -18.221
flat angles P-C4'-P energy: -16.152
tors. eta vs tors. theta energy: -26.474
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 182
Temperature: 0.964286
Total energy: -304.569001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.569001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.855684 (E_RNA)
where:
Base-Base interactions energy: -215.258
where: short stacking energy: -86.446
Base-Backbone interact. energy: -1.293
local terms energy: -88.305316
where:
bonds (distance) C4'-P energy: -12.483
bonds (distance) P-C4' energy: -17.383
flat angles C4'-P-C4' energy: -18.050
flat angles P-C4'-P energy: -16.217
tors. eta vs tors. theta energy: -24.171
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 182
Temperature: 1.028571
Total energy: -296.831391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.831391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.894063 (E_RNA)
where:
Base-Base interactions energy: -221.375
where: short stacking energy: -86.109
Base-Backbone interact. energy: -0.942
local terms energy: -74.576546
where:
bonds (distance) C4'-P energy: -13.270
bonds (distance) P-C4' energy: -13.881
flat angles C4'-P-C4' energy: -15.939
flat angles P-C4'-P energy: -11.716
tors. eta vs tors. theta energy: -19.771
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 182
Temperature: 1.092857
Total energy: -316.074320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.074320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.248582 (E_RNA)
where:
Base-Base interactions energy: -225.020
where: short stacking energy: -84.486
Base-Backbone interact. energy: 0.683
local terms energy: -91.911520
where:
bonds (distance) C4'-P energy: -17.576
bonds (distance) P-C4' energy: -23.613
flat angles C4'-P-C4' energy: -17.721
flat angles P-C4'-P energy: -10.969
tors. eta vs tors. theta energy: -22.032
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 182
Temperature: 1.157143
Total energy: -277.551708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.551708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.941052 (E_RNA)
where:
Base-Base interactions energy: -192.195
where: short stacking energy: -76.179
Base-Backbone interact. energy: -0.234
local terms energy: -85.511894
where:
bonds (distance) C4'-P energy: -15.906
bonds (distance) P-C4' energy: -20.781
flat angles C4'-P-C4' energy: -20.835
flat angles P-C4'-P energy: -9.346
tors. eta vs tors. theta energy: -18.644
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 182
Temperature: 1.221429
Total energy: -258.649754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.649754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.873414 (E_RNA)
where:
Base-Base interactions energy: -196.503
where: short stacking energy: -74.210
Base-Backbone interact. energy: -0.897
local terms energy: -69.473704
where:
bonds (distance) C4'-P energy: -8.136
bonds (distance) P-C4' energy: -14.112
flat angles C4'-P-C4' energy: -16.124
flat angles P-C4'-P energy: -12.191
tors. eta vs tors. theta energy: -18.910
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: 7, replica: 2
=====================================
Write number: 182
Temperature: 1.285714
Total energy: -227.893418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.893418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.217520 (E_RNA)
where:
Base-Base interactions energy: -162.467
where: short stacking energy: -57.840
Base-Backbone interact. energy: -0.628
local terms energy: -65.121926
where:
bonds (distance) C4'-P energy: -11.058
bonds (distance) P-C4' energy: -18.878
flat angles C4'-P-C4' energy: -15.669
flat angles P-C4'-P energy: -13.681
tors. eta vs tors. theta energy: -5.836
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 182
Temperature: 1.350000
Total energy: -232.663023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.663023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.061378 (E_RNA)
where:
Base-Base interactions energy: -158.907
where: short stacking energy: -56.285
Base-Backbone interact. energy: -1.164
local terms energy: -72.990348
where:
bonds (distance) C4'-P energy: -15.087
bonds (distance) P-C4' energy: -22.045
flat angles C4'-P-C4' energy: -19.025
flat angles P-C4'-P energy: -9.012
tors. eta vs tors. theta energy: -7.822
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -354.210757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.210757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.449019 (E_RNA)
where:
Base-Base interactions energy: -255.737
where: short stacking energy: -106.853
Base-Backbone interact. energy: -1.306
local terms energy: -97.405883
where:
bonds (distance) C4'-P energy: -17.559
bonds (distance) P-C4' energy: -17.820
flat angles C4'-P-C4' energy: -21.643
flat angles P-C4'-P energy: -13.986
tors. eta vs tors. theta energy: -26.398
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 183
Temperature: 0.964286
Total energy: -305.919184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.919184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.927890 (E_RNA)
where:
Base-Base interactions energy: -215.645
where: short stacking energy: -85.986
Base-Backbone interact. energy: -0.089
local terms energy: -90.194030
where:
bonds (distance) C4'-P energy: -17.935
bonds (distance) P-C4' energy: -15.947
flat angles C4'-P-C4' energy: -20.575
flat angles P-C4'-P energy: -12.536
tors. eta vs tors. theta energy: -23.202
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 183
Temperature: 1.028571
Total energy: -294.759064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.759064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.960620 (E_RNA)
where:
Base-Base interactions energy: -207.260
where: short stacking energy: -78.680
Base-Backbone interact. energy: -0.517
local terms energy: -87.183628
where:
bonds (distance) C4'-P energy: -21.185
bonds (distance) P-C4' energy: -18.988
flat angles C4'-P-C4' energy: -19.286
flat angles P-C4'-P energy: -10.031
tors. eta vs tors. theta energy: -17.694
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 183
Temperature: 1.092857
Total energy: -322.209027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.209027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.227024 (E_RNA)
where:
Base-Base interactions energy: -240.635
where: short stacking energy: -87.468
Base-Backbone interact. energy: -0.263
local terms energy: -81.329029
where:
bonds (distance) C4'-P energy: -14.364
bonds (distance) P-C4' energy: -16.279
flat angles C4'-P-C4' energy: -18.334
flat angles P-C4'-P energy: -9.032
tors. eta vs tors. theta energy: -23.320
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 183
Temperature: 1.157143
Total energy: -272.953240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.953240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.089309 (E_RNA)
where:
Base-Base interactions energy: -191.964
where: short stacking energy: -74.437
Base-Backbone interact. energy: -0.351
local terms energy: -80.774485
where:
bonds (distance) C4'-P energy: -18.747
bonds (distance) P-C4' energy: -15.340
flat angles C4'-P-C4' energy: -21.183
flat angles P-C4'-P energy: -6.945
tors. eta vs tors. theta energy: -18.559
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 183
Temperature: 1.221429
Total energy: -246.884429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.884429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.613716 (E_RNA)
where:
Base-Base interactions energy: -175.522
where: short stacking energy: -71.546
Base-Backbone interact. energy: -1.368
local terms energy: -77.724254
where:
bonds (distance) C4'-P energy: -18.441
bonds (distance) P-C4' energy: -17.405
flat angles C4'-P-C4' energy: -10.862
flat angles P-C4'-P energy: -13.761
tors. eta vs tors. theta energy: -17.254
Dist. restrs. and SS energy: 7.729 (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: 2
=====================================
Write number: 183
Temperature: 1.285714
Total energy: -233.310419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.310419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.342017 (E_RNA)
where:
Base-Base interactions energy: -160.393
where: short stacking energy: -57.232
Base-Backbone interact. energy: -0.890
local terms energy: -72.058742
where:
bonds (distance) C4'-P energy: -17.371
bonds (distance) P-C4' energy: -20.850
flat angles C4'-P-C4' energy: -12.179
flat angles P-C4'-P energy: -15.860
tors. eta vs tors. theta energy: -5.798
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -228.525776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.525776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.587101 (E_RNA)
where:
Base-Base interactions energy: -168.440
where: short stacking energy: -61.863
Base-Backbone interact. energy: -0.670
local terms energy: -59.477847
where:
bonds (distance) C4'-P energy: -13.778
bonds (distance) P-C4' energy: -15.913
flat angles C4'-P-C4' energy: -10.615
flat angles P-C4'-P energy: -9.352
tors. eta vs tors. theta energy: -9.818
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 184
Temperature: 0.900000
Total energy: -321.261056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.261056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.364064 (E_RNA)
where:
Base-Base interactions energy: -226.266
where: short stacking energy: -81.142
Base-Backbone interact. energy: -0.467
local terms energy: -94.631435
where:
bonds (distance) C4'-P energy: -21.636
bonds (distance) P-C4' energy: -14.005
flat angles C4'-P-C4' energy: -21.169
flat angles P-C4'-P energy: -19.197
tors. eta vs tors. theta energy: -18.624
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 184
Temperature: 0.964286
Total energy: -352.364134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.364134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.373456 (E_RNA)
where:
Base-Base interactions energy: -246.653
where: short stacking energy: -97.573
Base-Backbone interact. energy: -0.529
local terms energy: -105.191026
where:
bonds (distance) C4'-P energy: -23.442
bonds (distance) P-C4' energy: -22.088
flat angles C4'-P-C4' energy: -20.481
flat angles P-C4'-P energy: -12.856
tors. eta vs tors. theta energy: -26.324
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 184
Temperature: 1.028571
Total energy: -299.953041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.953041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.956521 (E_RNA)
where:
Base-Base interactions energy: -213.749
where: short stacking energy: -70.538
Base-Backbone interact. energy: -0.199
local terms energy: -86.009102
where:
bonds (distance) C4'-P energy: -18.154
bonds (distance) P-C4' energy: -20.225
flat angles C4'-P-C4' energy: -17.276
flat angles P-C4'-P energy: -11.262
tors. eta vs tors. theta energy: -19.091
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 184
Temperature: 1.092857
Total energy: -311.025029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.025029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.061445 (E_RNA)
where:
Base-Base interactions energy: -227.630
where: short stacking energy: -85.164
Base-Backbone interact. energy: -0.496
local terms energy: -82.935157
where:
bonds (distance) C4'-P energy: -19.356
bonds (distance) P-C4' energy: -17.408
flat angles C4'-P-C4' energy: -14.353
flat angles P-C4'-P energy: -9.345
tors. eta vs tors. theta energy: -22.473
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 184
Temperature: 1.157143
Total energy: -275.959266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.959266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.159291 (E_RNA)
where:
Base-Base interactions energy: -188.995
where: short stacking energy: -72.644
Base-Backbone interact. energy: -0.109
local terms energy: -87.054657
where:
bonds (distance) C4'-P energy: -20.056
bonds (distance) P-C4' energy: -18.964
flat angles C4'-P-C4' energy: -20.022
flat angles P-C4'-P energy: -11.805
tors. eta vs tors. theta energy: -16.208
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 184
Temperature: 1.221429
Total energy: -263.432774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.432774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.543256 (E_RNA)
where:
Base-Base interactions energy: -193.771
where: short stacking energy: -75.554
Base-Backbone interact. energy: 0.671
local terms energy: -77.442355
where:
bonds (distance) C4'-P energy: -16.457
bonds (distance) P-C4' energy: -16.210
flat angles C4'-P-C4' energy: -17.308
flat angles P-C4'-P energy: -10.252
tors. eta vs tors. theta energy: -17.216
Dist. restrs. and SS energy: 7.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 184
Temperature: 1.285714
Total energy: -232.563148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.563148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.826463 (E_RNA)
where:
Base-Base interactions energy: -165.078
where: short stacking energy: -50.580
Base-Backbone interact. energy: -1.243
local terms energy: -66.505064
where:
bonds (distance) C4'-P energy: -13.890
bonds (distance) P-C4' energy: -14.340
flat angles C4'-P-C4' energy: -16.513
flat angles P-C4'-P energy: -14.355
tors. eta vs tors. theta energy: -7.407
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 184
Temperature: 1.350000
Total energy: -225.617829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.617829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.049977 (E_RNA)
where:
Base-Base interactions energy: -155.649
where: short stacking energy: -59.949
Base-Backbone interact. energy: -0.257
local terms energy: -70.144156
where:
bonds (distance) C4'-P energy: -18.144
bonds (distance) P-C4' energy: -19.397
flat angles C4'-P-C4' energy: -15.426
flat angles P-C4'-P energy: -8.623
tors. eta vs tors. theta energy: -8.554
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 185
Temperature: 0.900000
Total energy: -321.720506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.720506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.902323 (E_RNA)
where:
Base-Base interactions energy: -231.741
where: short stacking energy: -90.321
Base-Backbone interact. energy: -0.652
local terms energy: -89.508935
where:
bonds (distance) C4'-P energy: -14.813
bonds (distance) P-C4' energy: -19.275
flat angles C4'-P-C4' energy: -18.492
flat angles P-C4'-P energy: -17.783
tors. eta vs tors. theta energy: -19.146
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 185
Temperature: 0.964286
Total energy: -337.404558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.404558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.491786 (E_RNA)
where:
Base-Base interactions energy: -246.058
where: short stacking energy: -97.132
Base-Backbone interact. energy: -1.302
local terms energy: -90.130950
where:
bonds (distance) C4'-P energy: -8.388
bonds (distance) P-C4' energy: -20.473
flat angles C4'-P-C4' energy: -20.143
flat angles P-C4'-P energy: -16.150
tors. eta vs tors. theta energy: -24.977
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 185
Temperature: 1.028571
Total energy: -312.515224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.515224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.515224 (E_RNA)
where:
Base-Base interactions energy: -231.510
where: short stacking energy: -86.749
Base-Backbone interact. energy: -0.984
local terms energy: -80.021242
where:
bonds (distance) C4'-P energy: -16.515
bonds (distance) P-C4' energy: -15.762
flat angles C4'-P-C4' energy: -12.994
flat angles P-C4'-P energy: -11.730
tors. eta vs tors. theta energy: -23.021
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 185
Temperature: 1.092857
Total energy: -284.971216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.971216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.283810 (E_RNA)
where:
Base-Base interactions energy: -201.783
where: short stacking energy: -78.458
Base-Backbone interact. energy: 1.159
local terms energy: -84.659892
where:
bonds (distance) C4'-P energy: -11.714
bonds (distance) P-C4' energy: -23.197
flat angles C4'-P-C4' energy: -22.248
flat angles P-C4'-P energy: -7.926
tors. eta vs tors. theta energy: -19.575
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 185
Temperature: 1.157143
Total energy: -282.970350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.970350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.092032 (E_RNA)
where:
Base-Base interactions energy: -207.286
where: short stacking energy: -80.201
Base-Backbone interact. energy: -0.145
local terms energy: -75.661513
where:
bonds (distance) C4'-P energy: -12.743
bonds (distance) P-C4' energy: -16.484
flat angles C4'-P-C4' energy: -15.040
flat angles P-C4'-P energy: -11.722
tors. eta vs tors. theta energy: -19.672
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 185
Temperature: 1.221429
Total energy: -241.334744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.334744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.471691 (E_RNA)
where:
Base-Base interactions energy: -172.646
where: short stacking energy: -61.899
Base-Backbone interact. energy: -1.282
local terms energy: -67.544427
where:
bonds (distance) C4'-P energy: -15.211
bonds (distance) P-C4' energy: -16.797
flat angles C4'-P-C4' energy: -20.050
flat angles P-C4'-P energy: -7.503
tors. eta vs tors. theta energy: -7.983
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 185
Temperature: 1.285714
Total energy: -264.133976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.133976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.573614 (E_RNA)
where:
Base-Base interactions energy: -195.407
where: short stacking energy: -75.623
Base-Backbone interact. energy: -0.732
local terms energy: -73.435513
where:
bonds (distance) C4'-P energy: -16.855
bonds (distance) P-C4' energy: -16.295
flat angles C4'-P-C4' energy: -16.661
flat angles P-C4'-P energy: -7.529
tors. eta vs tors. theta energy: -16.095
Dist. restrs. and SS energy: 5.440 (S_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: 185
Temperature: 1.350000
Total energy: -228.115499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.115499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.175748 (E_RNA)
where:
Base-Base interactions energy: -166.269
where: short stacking energy: -54.753
Base-Backbone interact. energy: -0.340
local terms energy: -61.567154
where:
bonds (distance) C4'-P energy: -16.601
bonds (distance) P-C4' energy: -18.053
flat angles C4'-P-C4' energy: -10.862
flat angles P-C4'-P energy: -6.981
tors. eta vs tors. theta energy: -9.070
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 186
Temperature: 0.900000
Total energy: -345.403362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.403362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.428974 (E_RNA)
where:
Base-Base interactions energy: -248.263
where: short stacking energy: -95.767
Base-Backbone interact. energy: 2.556
local terms energy: -99.721237
where:
bonds (distance) C4'-P energy: -19.318
bonds (distance) P-C4' energy: -21.952
flat angles C4'-P-C4' energy: -17.121
flat angles P-C4'-P energy: -14.148
tors. eta vs tors. theta energy: -27.181
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 186
Temperature: 0.964286
Total energy: -319.864497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.864497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.907904 (E_RNA)
where:
Base-Base interactions energy: -230.777
where: short stacking energy: -78.613
Base-Backbone interact. energy: -0.311
local terms energy: -88.819605
where:
bonds (distance) C4'-P energy: -21.807
bonds (distance) P-C4' energy: -20.002
flat angles C4'-P-C4' energy: -14.401
flat angles P-C4'-P energy: -11.445
tors. eta vs tors. theta energy: -21.165
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 186
Temperature: 1.028571
Total energy: -297.218125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.218125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.244186 (E_RNA)
where:
Base-Base interactions energy: -212.123
where: short stacking energy: -76.350
Base-Backbone interact. energy: -0.516
local terms energy: -84.604793
where:
bonds (distance) C4'-P energy: -15.559
bonds (distance) P-C4' energy: -16.027
flat angles C4'-P-C4' energy: -20.661
flat angles P-C4'-P energy: -13.064
tors. eta vs tors. theta energy: -19.294
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 186
Temperature: 1.092857
Total energy: -285.112951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.112951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.202026 (E_RNA)
where:
Base-Base interactions energy: -207.198
where: short stacking energy: -85.810
Base-Backbone interact. energy: -0.025
local terms energy: -77.979096
where:
bonds (distance) C4'-P energy: -13.485
bonds (distance) P-C4' energy: -15.796
flat angles C4'-P-C4' energy: -19.050
flat angles P-C4'-P energy: -12.965
tors. eta vs tors. theta energy: -16.682
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 186
Temperature: 1.157143
Total energy: -300.083455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.083455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.455515 (E_RNA)
where:
Base-Base interactions energy: -206.692
where: short stacking energy: -82.607
Base-Backbone interact. energy: -0.258
local terms energy: -93.505374
where:
bonds (distance) C4'-P energy: -20.495
bonds (distance) P-C4' energy: -19.409
flat angles C4'-P-C4' energy: -16.883
flat angles P-C4'-P energy: -15.443
tors. eta vs tors. theta energy: -21.275
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 186
Temperature: 1.221429
Total energy: -237.421073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.421073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.625932 (E_RNA)
where:
Base-Base interactions energy: -176.239
where: short stacking energy: -69.065
Base-Backbone interact. energy: -0.602
local terms energy: -60.785183
where:
bonds (distance) C4'-P energy: -18.566
bonds (distance) P-C4' energy: -13.877
flat angles C4'-P-C4' energy: -15.197
flat angles P-C4'-P energy: -2.244
tors. eta vs tors. theta energy: -10.900
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 186
Temperature: 1.285714
Total energy: -243.357293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.357293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.564929 (E_RNA)
where:
Base-Base interactions energy: -170.714
where: short stacking energy: -56.132
Base-Backbone interact. energy: -0.494
local terms energy: -72.357027
where:
bonds (distance) C4'-P energy: -16.134
bonds (distance) P-C4' energy: -12.993
flat angles C4'-P-C4' energy: -19.105
flat angles P-C4'-P energy: -12.709
tors. eta vs tors. theta energy: -11.416
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -260.318017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.318017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.549210 (E_RNA)
where:
Base-Base interactions energy: -198.890
where: short stacking energy: -78.208
Base-Backbone interact. energy: -0.623
local terms energy: -67.036141
where:
bonds (distance) C4'-P energy: -13.257
bonds (distance) P-C4' energy: -5.724
flat angles C4'-P-C4' energy: -19.135
flat angles P-C4'-P energy: -10.165
tors. eta vs tors. theta energy: -18.755
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: 1, replica: 5
=====================================
Write number: 187
Temperature: 0.900000
Total energy: -343.510468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.510468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.572453 (E_RNA)
where:
Base-Base interactions energy: -251.252
where: short stacking energy: -99.791
Base-Backbone interact. energy: -0.081
local terms energy: -92.239120
where:
bonds (distance) C4'-P energy: -16.622
bonds (distance) P-C4' energy: -14.304
flat angles C4'-P-C4' energy: -22.148
flat angles P-C4'-P energy: -16.128
tors. eta vs tors. theta energy: -23.038
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 187
Temperature: 0.964286
Total energy: -298.211852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.211852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.366871 (E_RNA)
where:
Base-Base interactions energy: -208.918
where: short stacking energy: -76.786
Base-Backbone interact. energy: -0.667
local terms energy: -88.782175
where:
bonds (distance) C4'-P energy: -15.771
bonds (distance) P-C4' energy: -16.118
flat angles C4'-P-C4' energy: -22.135
flat angles P-C4'-P energy: -15.199
tors. eta vs tors. theta energy: -19.560
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 187
Temperature: 1.028571
Total energy: -310.002314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.002314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.314114 (E_RNA)
where:
Base-Base interactions energy: -228.302
where: short stacking energy: -84.908
Base-Backbone interact. energy: -0.536
local terms energy: -81.476041
where:
bonds (distance) C4'-P energy: -17.030
bonds (distance) P-C4' energy: -13.762
flat angles C4'-P-C4' energy: -20.586
flat angles P-C4'-P energy: -10.038
tors. eta vs tors. theta energy: -20.061
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 187
Temperature: 1.092857
Total energy: -312.896029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.896029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.942878 (E_RNA)
where:
Base-Base interactions energy: -214.050
where: short stacking energy: -87.032
Base-Backbone interact. energy: -0.863
local terms energy: -98.030094
where:
bonds (distance) C4'-P energy: -14.624
bonds (distance) P-C4' energy: -20.358
flat angles C4'-P-C4' energy: -23.416
flat angles P-C4'-P energy: -17.060
tors. eta vs tors. theta energy: -22.572
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 187
Temperature: 1.157143
Total energy: -295.789728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.789728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.016629 (E_RNA)
where:
Base-Base interactions energy: -214.113
where: short stacking energy: -81.784
Base-Backbone interact. energy: -0.024
local terms energy: -81.879731
where:
bonds (distance) C4'-P energy: -15.245
bonds (distance) P-C4' energy: -17.668
flat angles C4'-P-C4' energy: -21.338
flat angles P-C4'-P energy: -9.060
tors. eta vs tors. theta energy: -18.569
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 187
Temperature: 1.221429
Total energy: -261.806069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.806069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.247066 (E_RNA)
where:
Base-Base interactions energy: -189.074
where: short stacking energy: -73.898
Base-Backbone interact. energy: 0.210
local terms energy: -73.383309
where:
bonds (distance) C4'-P energy: -11.832
bonds (distance) P-C4' energy: -17.910
flat angles C4'-P-C4' energy: -17.215
flat angles P-C4'-P energy: -12.815
tors. eta vs tors. theta energy: -13.612
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 187
Temperature: 1.285714
Total energy: -231.060030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.060030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.825892 (E_RNA)
where:
Base-Base interactions energy: -160.651
where: short stacking energy: -64.335
Base-Backbone interact. energy: -0.625
local terms energy: -71.549775
where:
bonds (distance) C4'-P energy: -21.586
bonds (distance) P-C4' energy: -13.702
flat angles C4'-P-C4' energy: -11.277
flat angles P-C4'-P energy: -9.610
tors. eta vs tors. theta energy: -15.374
Dist. restrs. and SS energy: 1.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -275.684950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.684950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.725474 (E_RNA)
where:
Base-Base interactions energy: -196.703
where: short stacking energy: -84.212
Base-Backbone interact. energy: -1.008
local terms energy: -85.013950
where:
bonds (distance) C4'-P energy: -18.358
bonds (distance) P-C4' energy: -11.126
flat angles C4'-P-C4' energy: -16.884
flat angles P-C4'-P energy: -14.901
tors. eta vs tors. theta energy: -23.746
Dist. restrs. and SS energy: 7.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 188
Temperature: 0.900000
Total energy: -338.323495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.323495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.359819 (E_RNA)
where:
Base-Base interactions energy: -236.320
where: short stacking energy: -94.540
Base-Backbone interact. energy: -0.033
local terms energy: -102.006581
where:
bonds (distance) C4'-P energy: -20.731
bonds (distance) P-C4' energy: -17.837
flat angles C4'-P-C4' energy: -20.350
flat angles P-C4'-P energy: -15.586
tors. eta vs tors. theta energy: -27.503
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 188
Temperature: 0.964286
Total energy: -291.379785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.379785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.599412 (E_RNA)
where:
Base-Base interactions energy: -193.592
where: short stacking energy: -61.457
Base-Backbone interact. energy: -1.747
local terms energy: -96.260587
where:
bonds (distance) C4'-P energy: -19.475
bonds (distance) P-C4' energy: -22.064
flat angles C4'-P-C4' energy: -21.462
flat angles P-C4'-P energy: -12.691
tors. eta vs tors. theta energy: -20.568
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 188
Temperature: 1.028571
Total energy: -311.245365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.245365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.353529 (E_RNA)
where:
Base-Base interactions energy: -230.167
where: short stacking energy: -83.493
Base-Backbone interact. energy: -0.268
local terms energy: -80.918369
where:
bonds (distance) C4'-P energy: -16.652
bonds (distance) P-C4' energy: -19.332
flat angles C4'-P-C4' energy: -11.921
flat angles P-C4'-P energy: -10.784
tors. eta vs tors. theta energy: -22.230
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 188
Temperature: 1.092857
Total energy: -308.538139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.538139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.597611 (E_RNA)
where:
Base-Base interactions energy: -214.208
where: short stacking energy: -77.398
Base-Backbone interact. energy: -0.278
local terms energy: -94.111329
where:
bonds (distance) C4'-P energy: -20.787
bonds (distance) P-C4' energy: -23.107
flat angles C4'-P-C4' energy: -17.044
flat angles P-C4'-P energy: -13.639
tors. eta vs tors. theta energy: -19.535
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 188
Temperature: 1.157143
Total energy: -287.274916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.274916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.360157 (E_RNA)
where:
Base-Base interactions energy: -203.986
where: short stacking energy: -78.918
Base-Backbone interact. energy: -0.881
local terms energy: -82.493142
where:
bonds (distance) C4'-P energy: -18.946
bonds (distance) P-C4' energy: -15.460
flat angles C4'-P-C4' energy: -18.011
flat angles P-C4'-P energy: -12.073
tors. eta vs tors. theta energy: -18.003
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 188
Temperature: 1.221429
Total energy: -237.219120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.219120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.504375 (E_RNA)
where:
Base-Base interactions energy: -169.778
where: short stacking energy: -60.899
Base-Backbone interact. energy: -1.049
local terms energy: -66.676503
where:
bonds (distance) C4'-P energy: -10.443
bonds (distance) P-C4' energy: -14.482
flat angles C4'-P-C4' energy: -16.184
flat angles P-C4'-P energy: -12.840
tors. eta vs tors. theta energy: -12.727
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 188
Temperature: 1.285714
Total energy: -243.301372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.301372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.188160 (E_RNA)
where:
Base-Base interactions energy: -179.925
where: short stacking energy: -75.174
Base-Backbone interact. energy: -0.939
local terms energy: -69.324332
where:
bonds (distance) C4'-P energy: -8.745
bonds (distance) P-C4' energy: -14.007
flat angles C4'-P-C4' energy: -18.272
flat angles P-C4'-P energy: -11.842
tors. eta vs tors. theta energy: -16.459
Dist. restrs. and SS energy: 6.887 (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: 3
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -208.610192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.610192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.678036 (E_RNA)
where:
Base-Base interactions energy: -145.215
where: short stacking energy: -60.165
Base-Backbone interact. energy: 1.251
local terms energy: -68.713791
where:
bonds (distance) C4'-P energy: -18.417
bonds (distance) P-C4' energy: -18.498
flat angles C4'-P-C4' energy: -17.861
flat angles P-C4'-P energy: -4.883
tors. eta vs tors. theta energy: -9.055
Dist. restrs. and SS energy: 4.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 189
Temperature: 0.900000
Total energy: -337.515094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.515094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.644734 (E_RNA)
where:
Base-Base interactions energy: -237.419
where: short stacking energy: -93.065
Base-Backbone interact. energy: 1.050
local terms energy: -101.275927
where:
bonds (distance) C4'-P energy: -21.858
bonds (distance) P-C4' energy: -19.629
flat angles C4'-P-C4' energy: -22.820
flat angles P-C4'-P energy: -13.997
tors. eta vs tors. theta energy: -22.971
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 189
Temperature: 0.964286
Total energy: -328.660151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.660151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.695377 (E_RNA)
where:
Base-Base interactions energy: -231.617
where: short stacking energy: -83.998
Base-Backbone interact. energy: -0.543
local terms energy: -96.535865
where:
bonds (distance) C4'-P energy: -19.616
bonds (distance) P-C4' energy: -20.531
flat angles C4'-P-C4' energy: -21.069
flat angles P-C4'-P energy: -13.189
tors. eta vs tors. theta energy: -22.131
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 189
Temperature: 1.028571
Total energy: -297.834048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.834048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.157510 (E_RNA)
where:
Base-Base interactions energy: -206.915
where: short stacking energy: -82.444
Base-Backbone interact. energy: -1.656
local terms energy: -89.586186
where:
bonds (distance) C4'-P energy: -17.389
bonds (distance) P-C4' energy: -19.445
flat angles C4'-P-C4' energy: -20.344
flat angles P-C4'-P energy: -12.687
tors. eta vs tors. theta energy: -19.721
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 189
Temperature: 1.092857
Total energy: -283.823174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.823174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.972219 (E_RNA)
where:
Base-Base interactions energy: -206.212
where: short stacking energy: -84.908
Base-Backbone interact. energy: -0.325
local terms energy: -77.434925
where:
bonds (distance) C4'-P energy: -17.435
bonds (distance) P-C4' energy: -15.129
flat angles C4'-P-C4' energy: -14.036
flat angles P-C4'-P energy: -11.196
tors. eta vs tors. theta energy: -19.639
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 189
Temperature: 1.157143
Total energy: -285.104074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.104074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.532107 (E_RNA)
where:
Base-Base interactions energy: -200.308
where: short stacking energy: -77.121
Base-Backbone interact. energy: -2.038
local terms energy: -83.186681
where:
bonds (distance) C4'-P energy: -14.387
bonds (distance) P-C4' energy: -18.405
flat angles C4'-P-C4' energy: -19.176
flat angles P-C4'-P energy: -9.828
tors. eta vs tors. theta energy: -21.391
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 189
Temperature: 1.221429
Total energy: -257.740403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.740403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.134964 (E_RNA)
where:
Base-Base interactions energy: -188.058
where: short stacking energy: -80.571
Base-Backbone interact. energy: -0.685
local terms energy: -79.391884
where:
bonds (distance) C4'-P energy: -9.821
bonds (distance) P-C4' energy: -22.507
flat angles C4'-P-C4' energy: -18.203
flat angles P-C4'-P energy: -6.542
tors. eta vs tors. theta energy: -22.319
Dist. restrs. and SS energy: 10.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 189
Temperature: 1.285714
Total energy: -240.936717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.936717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.292535 (E_RNA)
where:
Base-Base interactions energy: -166.167
where: short stacking energy: -60.546
Base-Backbone interact. energy: -1.053
local terms energy: -74.073028
where:
bonds (distance) C4'-P energy: -13.389
bonds (distance) P-C4' energy: -19.696
flat angles C4'-P-C4' energy: -16.932
flat angles P-C4'-P energy: -13.108
tors. eta vs tors. theta energy: -10.948
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 189
Temperature: 1.350000
Total energy: -213.516835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.516835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.626878 (E_RNA)
where:
Base-Base interactions energy: -160.764
where: short stacking energy: -61.809
Base-Backbone interact. energy: -0.448
local terms energy: -52.414936
where:
bonds (distance) C4'-P energy: -13.597
bonds (distance) P-C4' energy: -14.622
flat angles C4'-P-C4' energy: -12.550
flat angles P-C4'-P energy: -5.313
tors. eta vs tors. theta energy: -6.332
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 190
Temperature: 0.900000
Total energy: -340.200847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.200847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.545349 (E_RNA)
where:
Base-Base interactions energy: -239.446
where: short stacking energy: -96.563
Base-Backbone interact. energy: -0.418
local terms energy: -100.681239
where:
bonds (distance) C4'-P energy: -18.991
bonds (distance) P-C4' energy: -18.945
flat angles C4'-P-C4' energy: -19.868
flat angles P-C4'-P energy: -15.464
tors. eta vs tors. theta energy: -27.413
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 190
Temperature: 0.964286
Total energy: -327.186862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.186862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.216977 (E_RNA)
where:
Base-Base interactions energy: -243.709
where: short stacking energy: -89.733
Base-Backbone interact. energy: -0.205
local terms energy: -83.302402
where:
bonds (distance) C4'-P energy: -20.374
bonds (distance) P-C4' energy: -14.850
flat angles C4'-P-C4' energy: -19.780
flat angles P-C4'-P energy: -8.292
tors. eta vs tors. theta energy: -20.007
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 190
Temperature: 1.028571
Total energy: -312.353640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.353640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.629613 (E_RNA)
where:
Base-Base interactions energy: -216.636
where: short stacking energy: -89.500
Base-Backbone interact. energy: -0.130
local terms energy: -95.864408
where:
bonds (distance) C4'-P energy: -20.312
bonds (distance) P-C4' energy: -17.511
flat angles C4'-P-C4' energy: -21.003
flat angles P-C4'-P energy: -15.741
tors. eta vs tors. theta energy: -21.298
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 190
Temperature: 1.092857
Total energy: -288.551073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.551073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.894953 (E_RNA)
where:
Base-Base interactions energy: -214.631
where: short stacking energy: -76.752
Base-Backbone interact. energy: -1.010
local terms energy: -73.254260
where:
bonds (distance) C4'-P energy: -12.139
bonds (distance) P-C4' energy: -18.477
flat angles C4'-P-C4' energy: -16.860
flat angles P-C4'-P energy: -10.797
tors. eta vs tors. theta energy: -14.981
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 190
Temperature: 1.157143
Total energy: -306.615132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.615132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.823309 (E_RNA)
where:
Base-Base interactions energy: -216.616
where: short stacking energy: -87.983
Base-Backbone interact. energy: -0.793
local terms energy: -89.414251
where:
bonds (distance) C4'-P energy: -15.683
bonds (distance) P-C4' energy: -20.731
flat angles C4'-P-C4' energy: -20.625
flat angles P-C4'-P energy: -12.833
tors. eta vs tors. theta energy: -19.541
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 190
Temperature: 1.221429
Total energy: -249.796401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.796401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.189245 (E_RNA)
where:
Base-Base interactions energy: -173.663
where: short stacking energy: -73.249
Base-Backbone interact. energy: 0.282
local terms energy: -81.807849
where:
bonds (distance) C4'-P energy: -12.023
bonds (distance) P-C4' energy: -18.719
flat angles C4'-P-C4' energy: -16.451
flat angles P-C4'-P energy: -12.957
tors. eta vs tors. theta energy: -21.658
Dist. restrs. and SS energy: 5.393 (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: 3
=====================================
Write number: 190
Temperature: 1.285714
Total energy: -221.859352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.859352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.322809 (E_RNA)
where:
Base-Base interactions energy: -161.893
where: short stacking energy: -50.062
Base-Backbone interact. energy: -1.100
local terms energy: -63.330146
where:
bonds (distance) C4'-P energy: -13.591
bonds (distance) P-C4' energy: -19.069
flat angles C4'-P-C4' energy: -17.545
flat angles P-C4'-P energy: -4.023
tors. eta vs tors. theta energy: -9.101
Dist. restrs. and SS energy: 4.463 (S_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: 190
Temperature: 1.350000
Total energy: -225.758006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.758006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.860211 (E_RNA)
where:
Base-Base interactions energy: -150.289
where: short stacking energy: -49.602
Base-Backbone interact. energy: -1.745
local terms energy: -73.826450
where:
bonds (distance) C4'-P energy: -20.465
bonds (distance) P-C4' energy: -22.817
flat angles C4'-P-C4' energy: -11.289
flat angles P-C4'-P energy: -10.637
tors. eta vs tors. theta energy: -8.618
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -347.651073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.651073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.760683 (E_RNA)
where:
Base-Base interactions energy: -249.188
where: short stacking energy: -96.623
Base-Backbone interact. energy: 0.500
local terms energy: -99.072995
where:
bonds (distance) C4'-P energy: -20.698
bonds (distance) P-C4' energy: -16.305
flat angles C4'-P-C4' energy: -19.132
flat angles P-C4'-P energy: -15.857
tors. eta vs tors. theta energy: -27.081
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 191
Temperature: 0.964286
Total energy: -314.535109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.535109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.595942 (E_RNA)
where:
Base-Base interactions energy: -219.575
where: short stacking energy: -96.911
Base-Backbone interact. energy: -0.014
local terms energy: -95.006512
where:
bonds (distance) C4'-P energy: -19.827
bonds (distance) P-C4' energy: -16.234
flat angles C4'-P-C4' energy: -22.637
flat angles P-C4'-P energy: -14.724
tors. eta vs tors. theta energy: -21.586
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 191
Temperature: 1.028571
Total energy: -321.766670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.766670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.101561 (E_RNA)
where:
Base-Base interactions energy: -224.111
where: short stacking energy: -86.341
Base-Backbone interact. energy: -0.018
local terms energy: -97.972424
where:
bonds (distance) C4'-P energy: -20.039
bonds (distance) P-C4' energy: -21.317
flat angles C4'-P-C4' energy: -18.593
flat angles P-C4'-P energy: -15.480
tors. eta vs tors. theta energy: -22.543
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 191
Temperature: 1.092857
Total energy: -304.724740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.724740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.111429 (E_RNA)
where:
Base-Base interactions energy: -213.998
where: short stacking energy: -82.204
Base-Backbone interact. energy: -1.122
local terms energy: -89.991123
where:
bonds (distance) C4'-P energy: -15.588
bonds (distance) P-C4' energy: -21.965
flat angles C4'-P-C4' energy: -21.144
flat angles P-C4'-P energy: -8.875
tors. eta vs tors. theta energy: -22.420
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 191
Temperature: 1.157143
Total energy: -268.398801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.398801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.578250 (E_RNA)
where:
Base-Base interactions energy: -196.041
where: short stacking energy: -66.758
Base-Backbone interact. energy: -0.825
local terms energy: -71.711517
where:
bonds (distance) C4'-P energy: -13.637
bonds (distance) P-C4' energy: -19.206
flat angles C4'-P-C4' energy: -11.917
flat angles P-C4'-P energy: -10.341
tors. eta vs tors. theta energy: -16.610
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 191
Temperature: 1.221429
Total energy: -264.656325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.656325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.018764 (E_RNA)
where:
Base-Base interactions energy: -187.365
where: short stacking energy: -81.168
Base-Backbone interact. energy: -0.494
local terms energy: -88.160437
where:
bonds (distance) C4'-P energy: -16.480
bonds (distance) P-C4' energy: -16.126
flat angles C4'-P-C4' energy: -21.156
flat angles P-C4'-P energy: -13.906
tors. eta vs tors. theta energy: -20.493
Dist. restrs. and SS energy: 11.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 191
Temperature: 1.285714
Total energy: -225.412674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.412674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.188090 (E_RNA)
where:
Base-Base interactions energy: -158.404
where: short stacking energy: -58.697
Base-Backbone interact. energy: -0.267
local terms energy: -72.517098
where:
bonds (distance) C4'-P energy: -20.787
bonds (distance) P-C4' energy: -18.149
flat angles C4'-P-C4' energy: -14.688
flat angles P-C4'-P energy: -7.510
tors. eta vs tors. theta energy: -11.384
Dist. restrs. and SS energy: 5.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -224.813234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.813234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.992100 (E_RNA)
where:
Base-Base interactions energy: -162.685
where: short stacking energy: -50.929
Base-Backbone interact. energy: -0.352
local terms energy: -61.955674
where:
bonds (distance) C4'-P energy: -11.928
bonds (distance) P-C4' energy: -12.864
flat angles C4'-P-C4' energy: -10.167
flat angles P-C4'-P energy: -9.168
tors. eta vs tors. theta energy: -17.828
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -351.480933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.480933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.524625 (E_RNA)
where:
Base-Base interactions energy: -253.714
where: short stacking energy: -105.559
Base-Backbone interact. energy: 0.909
local terms energy: -98.719889
where:
bonds (distance) C4'-P energy: -15.374
bonds (distance) P-C4' energy: -17.352
flat angles C4'-P-C4' energy: -21.973
flat angles P-C4'-P energy: -16.784
tors. eta vs tors. theta energy: -27.238
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 192
Temperature: 0.964286
Total energy: -308.082575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.082575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.246348 (E_RNA)
where:
Base-Base interactions energy: -219.413
where: short stacking energy: -87.853
Base-Backbone interact. energy: -0.041
local terms energy: -88.792268
where:
bonds (distance) C4'-P energy: -18.035
bonds (distance) P-C4' energy: -19.565
flat angles C4'-P-C4' energy: -18.699
flat angles P-C4'-P energy: -13.568
tors. eta vs tors. theta energy: -18.925
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 192
Temperature: 1.028571
Total energy: -323.476016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.476016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.476016 (E_RNA)
where:
Base-Base interactions energy: -238.573
where: short stacking energy: -85.114
Base-Backbone interact. energy: 5.475
local terms energy: -90.377989
where:
bonds (distance) C4'-P energy: -15.590
bonds (distance) P-C4' energy: -18.763
flat angles C4'-P-C4' energy: -21.675
flat angles P-C4'-P energy: -13.966
tors. eta vs tors. theta energy: -20.384
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 192
Temperature: 1.092857
Total energy: -315.977309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.977309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.977596 (E_RNA)
where:
Base-Base interactions energy: -220.408
where: short stacking energy: -77.753
Base-Backbone interact. energy: -1.540
local terms energy: -94.030012
where:
bonds (distance) C4'-P energy: -16.374
bonds (distance) P-C4' energy: -19.297
flat angles C4'-P-C4' energy: -22.630
flat angles P-C4'-P energy: -15.472
tors. eta vs tors. theta energy: -20.257
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 192
Temperature: 1.157143
Total energy: -277.182856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.182856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.652938 (E_RNA)
where:
Base-Base interactions energy: -207.464
where: short stacking energy: -81.005
Base-Backbone interact. energy: 2.039
local terms energy: -82.227849
where:
bonds (distance) C4'-P energy: -12.499
bonds (distance) P-C4' energy: -21.006
flat angles C4'-P-C4' energy: -18.468
flat angles P-C4'-P energy: -11.375
tors. eta vs tors. theta energy: -18.879
Dist. restrs. and SS energy: 10.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 192
Temperature: 1.221429
Total energy: -272.913735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.913735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.109766 (E_RNA)
where:
Base-Base interactions energy: -200.312
where: short stacking energy: -69.451
Base-Backbone interact. energy: -0.411
local terms energy: -72.386728
where:
bonds (distance) C4'-P energy: -14.110
bonds (distance) P-C4' energy: -17.143
flat angles C4'-P-C4' energy: -19.579
flat angles P-C4'-P energy: -11.802
tors. eta vs tors. theta energy: -9.753
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 192
Temperature: 1.285714
Total energy: -224.653078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.653078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.863033 (E_RNA)
where:
Base-Base interactions energy: -159.391
where: short stacking energy: -56.653
Base-Backbone interact. energy: -1.178
local terms energy: -64.294158
where:
bonds (distance) C4'-P energy: -10.980
bonds (distance) P-C4' energy: -18.353
flat angles C4'-P-C4' energy: -14.530
flat angles P-C4'-P energy: -12.055
tors. eta vs tors. theta energy: -8.376
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -233.222075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.222075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.226602 (E_RNA)
where:
Base-Base interactions energy: -170.220
where: short stacking energy: -56.344
Base-Backbone interact. energy: -0.427
local terms energy: -62.580010
where:
bonds (distance) C4'-P energy: -15.063
bonds (distance) P-C4' energy: -18.248
flat angles C4'-P-C4' energy: -15.013
flat angles P-C4'-P energy: -6.721
tors. eta vs tors. theta energy: -7.535
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -346.799407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.799407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.821180 (E_RNA)
where:
Base-Base interactions energy: -249.632
where: short stacking energy: -106.702
Base-Backbone interact. energy: 3.432
local terms energy: -100.621114
where:
bonds (distance) C4'-P energy: -18.388
bonds (distance) P-C4' energy: -22.365
flat angles C4'-P-C4' energy: -19.305
flat angles P-C4'-P energy: -14.003
tors. eta vs tors. theta energy: -26.560
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 193
Temperature: 0.964286
Total energy: -329.484134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.484134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.592521 (E_RNA)
where:
Base-Base interactions energy: -240.045
where: short stacking energy: -92.034
Base-Backbone interact. energy: 3.789
local terms energy: -93.336566
where:
bonds (distance) C4'-P energy: -19.571
bonds (distance) P-C4' energy: -17.129
flat angles C4'-P-C4' energy: -19.100
flat angles P-C4'-P energy: -15.296
tors. eta vs tors. theta energy: -22.241
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 193
Temperature: 1.028571
Total energy: -310.988082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.988082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.023821 (E_RNA)
where:
Base-Base interactions energy: -224.609
where: short stacking energy: -92.213
Base-Backbone interact. energy: -0.222
local terms energy: -86.192752
where:
bonds (distance) C4'-P energy: -16.738
bonds (distance) P-C4' energy: -18.923
flat angles C4'-P-C4' energy: -21.458
flat angles P-C4'-P energy: -11.099
tors. eta vs tors. theta energy: -17.974
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 193
Temperature: 1.092857
Total energy: -307.990327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.990327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.076650 (E_RNA)
where:
Base-Base interactions energy: -227.481
where: short stacking energy: -85.845
Base-Backbone interact. energy: 0.731
local terms energy: -81.325690
where:
bonds (distance) C4'-P energy: -16.214
bonds (distance) P-C4' energy: -15.997
flat angles C4'-P-C4' energy: -17.088
flat angles P-C4'-P energy: -11.332
tors. eta vs tors. theta energy: -20.694
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 193
Temperature: 1.157143
Total energy: -271.565501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.565501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.457810 (E_RNA)
where:
Base-Base interactions energy: -200.793
where: short stacking energy: -78.809
Base-Backbone interact. energy: -0.657
local terms energy: -77.008700
where:
bonds (distance) C4'-P energy: -17.906
bonds (distance) P-C4' energy: -16.810
flat angles C4'-P-C4' energy: -14.082
flat angles P-C4'-P energy: -7.097
tors. eta vs tors. theta energy: -21.113
Dist. restrs. and SS energy: 6.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 193
Temperature: 1.221429
Total energy: -243.080919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.080919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.796645 (E_RNA)
where:
Base-Base interactions energy: -177.882
where: short stacking energy: -64.634
Base-Backbone interact. energy: 2.497
local terms energy: -72.412193
where:
bonds (distance) C4'-P energy: -19.347
bonds (distance) P-C4' energy: -13.443
flat angles C4'-P-C4' energy: -18.976
flat angles P-C4'-P energy: -10.078
tors. eta vs tors. theta energy: -10.567
Dist. restrs. and SS energy: 4.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 193
Temperature: 1.285714
Total energy: -256.302618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.302618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.434552 (E_RNA)
where:
Base-Base interactions energy: -184.697
where: short stacking energy: -68.114
Base-Backbone interact. energy: 0.440
local terms energy: -73.177398
where:
bonds (distance) C4'-P energy: -16.786
bonds (distance) P-C4' energy: -19.262
flat angles C4'-P-C4' energy: -12.694
flat angles P-C4'-P energy: -12.639
tors. eta vs tors. theta energy: -11.796
Dist. restrs. and SS energy: 1.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -227.125863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.125863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.414426 (E_RNA)
where:
Base-Base interactions energy: -173.462
where: short stacking energy: -62.395
Base-Backbone interact. energy: -0.128
local terms energy: -57.824547
where:
bonds (distance) C4'-P energy: -8.653
bonds (distance) P-C4' energy: -15.309
flat angles C4'-P-C4' energy: -15.440
flat angles P-C4'-P energy: -6.030
tors. eta vs tors. theta energy: -12.393
Dist. restrs. and SS energy: 4.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 194
Temperature: 0.900000
Total energy: -357.011435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.011435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.011891 (E_RNA)
where:
Base-Base interactions energy: -256.689
where: short stacking energy: -105.032
Base-Backbone interact. energy: 1.249
local terms energy: -101.571367
where:
bonds (distance) C4'-P energy: -18.365
bonds (distance) P-C4' energy: -20.496
flat angles C4'-P-C4' energy: -22.136
flat angles P-C4'-P energy: -14.202
tors. eta vs tors. theta energy: -26.372
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 194
Temperature: 0.964286
Total energy: -345.273309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.273309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.361512 (E_RNA)
where:
Base-Base interactions energy: -253.476
where: short stacking energy: -98.324
Base-Backbone interact. energy: 0.220
local terms energy: -92.104967
where:
bonds (distance) C4'-P energy: -18.344
bonds (distance) P-C4' energy: -18.035
flat angles C4'-P-C4' energy: -16.152
flat angles P-C4'-P energy: -13.484
tors. eta vs tors. theta energy: -26.090
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 194
Temperature: 1.028571
Total energy: -304.701654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.701654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.701654 (E_RNA)
where:
Base-Base interactions energy: -216.855
where: short stacking energy: -85.409
Base-Backbone interact. energy: -0.222
local terms energy: -87.624641
where:
bonds (distance) C4'-P energy: -21.174
bonds (distance) P-C4' energy: -15.826
flat angles C4'-P-C4' energy: -19.764
flat angles P-C4'-P energy: -10.893
tors. eta vs tors. theta energy: -19.967
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 194
Temperature: 1.092857
Total energy: -294.055540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.055540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.733467 (E_RNA)
where:
Base-Base interactions energy: -205.789
where: short stacking energy: -79.751
Base-Backbone interact. energy: 1.191
local terms energy: -90.134936
where:
bonds (distance) C4'-P energy: -16.205
bonds (distance) P-C4' energy: -19.325
flat angles C4'-P-C4' energy: -20.727
flat angles P-C4'-P energy: -14.276
tors. eta vs tors. theta energy: -19.602
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 194
Temperature: 1.157143
Total energy: -261.765237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.765237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.153923 (E_RNA)
where:
Base-Base interactions energy: -190.147
where: short stacking energy: -68.149
Base-Backbone interact. energy: -1.343
local terms energy: -76.663777
where:
bonds (distance) C4'-P energy: -17.277
bonds (distance) P-C4' energy: -17.009
flat angles C4'-P-C4' energy: -17.233
flat angles P-C4'-P energy: -5.810
tors. eta vs tors. theta energy: -19.334
Dist. restrs. and SS energy: 6.389 (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: 3
=====================================
Write number: 194
Temperature: 1.221429
Total energy: -234.790381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.790381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.874671 (E_RNA)
where:
Base-Base interactions energy: -178.880
where: short stacking energy: -67.376
Base-Backbone interact. energy: 0.942
local terms energy: -65.936932
where:
bonds (distance) C4'-P energy: -13.973
bonds (distance) P-C4' energy: -17.621
flat angles C4'-P-C4' energy: -16.077
flat angles P-C4'-P energy: -10.132
tors. eta vs tors. theta energy: -8.135
Dist. restrs. and SS energy: 9.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 194
Temperature: 1.285714
Total energy: -270.238636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.238636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.480657 (E_RNA)
where:
Base-Base interactions energy: -200.993
where: short stacking energy: -75.127
Base-Backbone interact. energy: 2.439
local terms energy: -71.927209
where:
bonds (distance) C4'-P energy: -17.704
bonds (distance) P-C4' energy: -19.862
flat angles C4'-P-C4' energy: -12.211
flat angles P-C4'-P energy: -8.873
tors. eta vs tors. theta energy: -13.276
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -220.693518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.693518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.898507 (E_RNA)
where:
Base-Base interactions energy: -158.263
where: short stacking energy: -61.870
Base-Backbone interact. energy: -0.278
local terms energy: -65.357050
where:
bonds (distance) C4'-P energy: -13.145
bonds (distance) P-C4' energy: -17.074
flat angles C4'-P-C4' energy: -16.662
flat angles P-C4'-P energy: -8.245
tors. eta vs tors. theta energy: -10.231
Dist. restrs. and SS energy: 3.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 195
Temperature: 0.900000
Total energy: -341.645892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.645892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.708380 (E_RNA)
where:
Base-Base interactions energy: -240.822
where: short stacking energy: -99.722
Base-Backbone interact. energy: -0.450
local terms energy: -100.436295
where:
bonds (distance) C4'-P energy: -17.481
bonds (distance) P-C4' energy: -19.603
flat angles C4'-P-C4' energy: -21.418
flat angles P-C4'-P energy: -16.124
tors. eta vs tors. theta energy: -25.811
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 195
Temperature: 0.964286
Total energy: -346.762192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.762192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.778775 (E_RNA)
where:
Base-Base interactions energy: -248.169
where: short stacking energy: -99.500
Base-Backbone interact. energy: -1.479
local terms energy: -97.130935
where:
bonds (distance) C4'-P energy: -15.932
bonds (distance) P-C4' energy: -21.373
flat angles C4'-P-C4' energy: -19.347
flat angles P-C4'-P energy: -13.858
tors. eta vs tors. theta energy: -26.621
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 195
Temperature: 1.028571
Total energy: -306.408488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.408488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.548033 (E_RNA)
where:
Base-Base interactions energy: -218.893
where: short stacking energy: -90.132
Base-Backbone interact. energy: -0.894
local terms energy: -86.761145
where:
bonds (distance) C4'-P energy: -21.115
bonds (distance) P-C4' energy: -11.897
flat angles C4'-P-C4' energy: -16.747
flat angles P-C4'-P energy: -11.935
tors. eta vs tors. theta energy: -25.068
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 195
Temperature: 1.092857
Total energy: -298.643707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.643707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.738951 (E_RNA)
where:
Base-Base interactions energy: -214.012
where: short stacking energy: -83.897
Base-Backbone interact. energy: 0.171
local terms energy: -84.897526
where:
bonds (distance) C4'-P energy: -16.251
bonds (distance) P-C4' energy: -18.989
flat angles C4'-P-C4' energy: -22.881
flat angles P-C4'-P energy: -9.248
tors. eta vs tors. theta energy: -17.529
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 195
Temperature: 1.157143
Total energy: -245.089129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.089129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.712134 (E_RNA)
where:
Base-Base interactions energy: -177.320
where: short stacking energy: -73.634
Base-Backbone interact. energy: -0.708
local terms energy: -78.684048
where:
bonds (distance) C4'-P energy: -14.293
bonds (distance) P-C4' energy: -17.291
flat angles C4'-P-C4' energy: -19.879
flat angles P-C4'-P energy: -9.578
tors. eta vs tors. theta energy: -17.643
Dist. restrs. and SS energy: 11.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 195
Temperature: 1.221429
Total energy: -262.227210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.227210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.319761 (E_RNA)
where:
Base-Base interactions energy: -187.824
where: short stacking energy: -70.108
Base-Backbone interact. energy: -0.814
local terms energy: -73.681522
where:
bonds (distance) C4'-P energy: -23.664
bonds (distance) P-C4' energy: -16.589
flat angles C4'-P-C4' energy: -6.262
flat angles P-C4'-P energy: -11.486
tors. eta vs tors. theta energy: -15.680
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 195
Temperature: 1.285714
Total energy: -232.136813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.136813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.507809 (E_RNA)
where:
Base-Base interactions energy: -166.037
where: short stacking energy: -53.650
Base-Backbone interact. energy: 0.271
local terms energy: -72.741145
where:
bonds (distance) C4'-P energy: -16.873
bonds (distance) P-C4' energy: -18.872
flat angles C4'-P-C4' energy: -17.325
flat angles P-C4'-P energy: -11.379
tors. eta vs tors. theta energy: -8.293
Dist. restrs. and SS energy: 6.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -234.226959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.226959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.321247 (E_RNA)
where:
Base-Base interactions energy: -171.300
where: short stacking energy: -62.448
Base-Backbone interact. energy: 1.281
local terms energy: -64.301751
where:
bonds (distance) C4'-P energy: -19.207
bonds (distance) P-C4' energy: -14.069
flat angles C4'-P-C4' energy: -7.684
flat angles P-C4'-P energy: -12.340
tors. eta vs tors. theta energy: -11.002
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 196
Temperature: 0.900000
Total energy: -354.098133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.098133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.323115 (E_RNA)
where:
Base-Base interactions energy: -246.910
where: short stacking energy: -95.013
Base-Backbone interact. energy: 1.199
local terms energy: -108.612442
where:
bonds (distance) C4'-P energy: -19.907
bonds (distance) P-C4' energy: -21.866
flat angles C4'-P-C4' energy: -23.295
flat angles P-C4'-P energy: -17.171
tors. eta vs tors. theta energy: -26.373
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 196
Temperature: 0.964286
Total energy: -334.551221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.551221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.675238 (E_RNA)
where:
Base-Base interactions energy: -237.897
where: short stacking energy: -95.009
Base-Backbone interact. energy: -0.699
local terms energy: -96.079197
where:
bonds (distance) C4'-P energy: -18.648
bonds (distance) P-C4' energy: -19.591
flat angles C4'-P-C4' energy: -21.808
flat angles P-C4'-P energy: -12.057
tors. eta vs tors. theta energy: -23.975
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 196
Temperature: 1.028571
Total energy: -310.497395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.497395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.677176 (E_RNA)
where:
Base-Base interactions energy: -220.532
where: short stacking energy: -83.030
Base-Backbone interact. energy: -0.404
local terms energy: -89.740945
where:
bonds (distance) C4'-P energy: -16.072
bonds (distance) P-C4' energy: -18.969
flat angles C4'-P-C4' energy: -20.851
flat angles P-C4'-P energy: -15.400
tors. eta vs tors. theta energy: -18.449
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 196
Temperature: 1.092857
Total energy: -278.790306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.790306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.974742 (E_RNA)
where:
Base-Base interactions energy: -197.931
where: short stacking energy: -78.382
Base-Backbone interact. energy: -0.114
local terms energy: -80.930534
where:
bonds (distance) C4'-P energy: -16.197
bonds (distance) P-C4' energy: -19.972
flat angles C4'-P-C4' energy: -18.716
flat angles P-C4'-P energy: -11.732
tors. eta vs tors. theta energy: -14.314
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 196
Temperature: 1.157143
Total energy: -259.648651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.648651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.789848 (E_RNA)
where:
Base-Base interactions energy: -194.687
where: short stacking energy: -72.654
Base-Backbone interact. energy: -0.114
local terms energy: -64.989601
where:
bonds (distance) C4'-P energy: -14.064
bonds (distance) P-C4' energy: -21.140
flat angles C4'-P-C4' energy: -8.229
flat angles P-C4'-P energy: -7.721
tors. eta vs tors. theta energy: -13.836
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 196
Temperature: 1.221429
Total energy: -244.921952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.921952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.475471 (E_RNA)
where:
Base-Base interactions energy: -182.076
where: short stacking energy: -73.777
Base-Backbone interact. energy: -0.023
local terms energy: -71.376735
where:
bonds (distance) C4'-P energy: -14.641
bonds (distance) P-C4' energy: -15.651
flat angles C4'-P-C4' energy: -23.127
flat angles P-C4'-P energy: -5.965
tors. eta vs tors. theta energy: -11.994
Dist. restrs. and SS energy: 8.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 196
Temperature: 1.285714
Total energy: -227.442141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.442141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.495998 (E_RNA)
where:
Base-Base interactions energy: -174.877
where: short stacking energy: -61.215
Base-Backbone interact. energy: -0.541
local terms energy: -57.078062
where:
bonds (distance) C4'-P energy: -13.360
bonds (distance) P-C4' energy: -15.651
flat angles C4'-P-C4' energy: -14.403
flat angles P-C4'-P energy: -5.926
tors. eta vs tors. theta energy: -7.738
Dist. restrs. and SS energy: 5.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -255.065049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.065049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.277283 (E_RNA)
where:
Base-Base interactions energy: -184.828
where: short stacking energy: -57.235
Base-Backbone interact. energy: -0.530
local terms energy: -69.920023
where:
bonds (distance) C4'-P energy: -12.598
bonds (distance) P-C4' energy: -15.567
flat angles C4'-P-C4' energy: -18.334
flat angles P-C4'-P energy: -13.490
tors. eta vs tors. theta energy: -9.931
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -349.486511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.486511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.570325 (E_RNA)
where:
Base-Base interactions energy: -253.804
where: short stacking energy: -98.417
Base-Backbone interact. energy: -0.235
local terms energy: -95.530666
where:
bonds (distance) C4'-P energy: -22.167
bonds (distance) P-C4' energy: -16.911
flat angles C4'-P-C4' energy: -18.703
flat angles P-C4'-P energy: -15.010
tors. eta vs tors. theta energy: -22.739
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 197
Temperature: 0.964286
Total energy: -343.652051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.652051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.657315 (E_RNA)
where:
Base-Base interactions energy: -247.654
where: short stacking energy: -99.758
Base-Backbone interact. energy: -0.239
local terms energy: -95.764073
where:
bonds (distance) C4'-P energy: -19.620
bonds (distance) P-C4' energy: -21.616
flat angles C4'-P-C4' energy: -21.549
flat angles P-C4'-P energy: -10.257
tors. eta vs tors. theta energy: -22.723
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 197
Temperature: 1.028571
Total energy: -318.451397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.451397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.477697 (E_RNA)
where:
Base-Base interactions energy: -229.371
where: short stacking energy: -94.434
Base-Backbone interact. energy: -0.298
local terms energy: -88.808799
where:
bonds (distance) C4'-P energy: -13.600
bonds (distance) P-C4' energy: -21.020
flat angles C4'-P-C4' energy: -18.301
flat angles P-C4'-P energy: -13.832
tors. eta vs tors. theta energy: -22.056
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 197
Temperature: 1.092857
Total energy: -284.295518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.295518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.316312 (E_RNA)
where:
Base-Base interactions energy: -198.442
where: short stacking energy: -78.250
Base-Backbone interact. energy: -0.042
local terms energy: -85.832668
where:
bonds (distance) C4'-P energy: -14.505
bonds (distance) P-C4' energy: -20.369
flat angles C4'-P-C4' energy: -20.035
flat angles P-C4'-P energy: -15.089
tors. eta vs tors. theta energy: -15.834
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 197
Temperature: 1.157143
Total energy: -280.656376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.656376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.689971 (E_RNA)
where:
Base-Base interactions energy: -200.036
where: short stacking energy: -78.649
Base-Backbone interact. energy: -0.157
local terms energy: -80.497342
where:
bonds (distance) C4'-P energy: -20.846
bonds (distance) P-C4' energy: -18.692
flat angles C4'-P-C4' energy: -14.855
flat angles P-C4'-P energy: -6.982
tors. eta vs tors. theta energy: -19.122
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 197
Temperature: 1.221429
Total energy: -246.018325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.018325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.266893 (E_RNA)
where:
Base-Base interactions energy: -188.090
where: short stacking energy: -73.015
Base-Backbone interact. energy: 0.619
local terms energy: -65.796538
where:
bonds (distance) C4'-P energy: -13.578
bonds (distance) P-C4' energy: -15.959
flat angles C4'-P-C4' energy: -13.423
flat angles P-C4'-P energy: -8.379
tors. eta vs tors. theta energy: -14.457
Dist. restrs. and SS energy: 7.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 197
Temperature: 1.285714
Total energy: -240.424782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.424782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.431928 (E_RNA)
where:
Base-Base interactions energy: -181.984
where: short stacking energy: -70.058
Base-Backbone interact. energy: 0.287
local terms energy: -68.735261
where:
bonds (distance) C4'-P energy: -12.404
bonds (distance) P-C4' energy: -14.902
flat angles C4'-P-C4' energy: -14.032
flat angles P-C4'-P energy: -11.315
tors. eta vs tors. theta energy: -16.082
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: 8, replica: 2
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -245.668164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.668164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.302443 (E_RNA)
where:
Base-Base interactions energy: -175.306
where: short stacking energy: -63.669
Base-Backbone interact. energy: -0.607
local terms energy: -70.389550
where:
bonds (distance) C4'-P energy: -16.926
bonds (distance) P-C4' energy: -15.116
flat angles C4'-P-C4' energy: -17.463
flat angles P-C4'-P energy: -3.493
tors. eta vs tors. theta energy: -17.391
Dist. restrs. and SS energy: 0.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -347.209381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.209381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.250225 (E_RNA)
where:
Base-Base interactions energy: -254.533
where: short stacking energy: -100.120
Base-Backbone interact. energy: -0.686
local terms energy: -92.031293
where:
bonds (distance) C4'-P energy: -16.746
bonds (distance) P-C4' energy: -22.222
flat angles C4'-P-C4' energy: -20.291
flat angles P-C4'-P energy: -10.404
tors. eta vs tors. theta energy: -22.369
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 198
Temperature: 0.964286
Total energy: -331.349497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.349497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.573198 (E_RNA)
where:
Base-Base interactions energy: -240.889
where: short stacking energy: -95.900
Base-Backbone interact. energy: -1.196
local terms energy: -89.488037
where:
bonds (distance) C4'-P energy: -19.711
bonds (distance) P-C4' energy: -18.138
flat angles C4'-P-C4' energy: -15.379
flat angles P-C4'-P energy: -14.900
tors. eta vs tors. theta energy: -21.360
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 198
Temperature: 1.028571
Total energy: -316.289654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.289654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.487159 (E_RNA)
where:
Base-Base interactions energy: -218.913
where: short stacking energy: -85.855
Base-Backbone interact. energy: -0.407
local terms energy: -97.166444
where:
bonds (distance) C4'-P energy: -22.001
bonds (distance) P-C4' energy: -16.732
flat angles C4'-P-C4' energy: -21.891
flat angles P-C4'-P energy: -15.346
tors. eta vs tors. theta energy: -21.196
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 198
Temperature: 1.092857
Total energy: -292.548678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.548678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.871836 (E_RNA)
where:
Base-Base interactions energy: -204.679
where: short stacking energy: -82.470
Base-Backbone interact. energy: -1.389
local terms energy: -86.803774
where:
bonds (distance) C4'-P energy: -19.070
bonds (distance) P-C4' energy: -18.264
flat angles C4'-P-C4' energy: -19.009
flat angles P-C4'-P energy: -11.987
tors. eta vs tors. theta energy: -18.475
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 198
Temperature: 1.157143
Total energy: -235.805785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.805785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.779163 (E_RNA)
where:
Base-Base interactions energy: -171.355
where: short stacking energy: -55.358
Base-Backbone interact. energy: -0.717
local terms energy: -64.707075
where:
bonds (distance) C4'-P energy: -18.120
bonds (distance) P-C4' energy: -16.179
flat angles C4'-P-C4' energy: -8.180
flat angles P-C4'-P energy: -10.795
tors. eta vs tors. theta energy: -11.432
Dist. restrs. and SS energy: 0.973 (S_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: 198
Temperature: 1.221429
Total energy: -260.997094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.997094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.128795 (E_RNA)
where:
Base-Base interactions energy: -185.761
where: short stacking energy: -63.771
Base-Backbone interact. energy: -1.160
local terms energy: -74.207904
where:
bonds (distance) C4'-P energy: -16.847
bonds (distance) P-C4' energy: -19.266
flat angles C4'-P-C4' energy: -12.971
flat angles P-C4'-P energy: -7.766
tors. eta vs tors. theta energy: -17.358
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 198
Temperature: 1.285714
Total energy: -253.298420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.298420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.855286 (E_RNA)
where:
Base-Base interactions energy: -180.023
where: short stacking energy: -63.954
Base-Backbone interact. energy: -0.787
local terms energy: -74.045153
where:
bonds (distance) C4'-P energy: -13.352
bonds (distance) P-C4' energy: -11.765
flat angles C4'-P-C4' energy: -19.822
flat angles P-C4'-P energy: -11.852
tors. eta vs tors. theta energy: -17.254
Dist. restrs. and SS energy: 1.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -256.856524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.856524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.083876 (E_RNA)
where:
Base-Base interactions energy: -193.782
where: short stacking energy: -75.543
Base-Backbone interact. energy: -0.870
local terms energy: -68.432240
where:
bonds (distance) C4'-P energy: -17.377
bonds (distance) P-C4' energy: -15.210
flat angles C4'-P-C4' energy: -13.475
flat angles P-C4'-P energy: -6.803
tors. eta vs tors. theta energy: -15.567
Dist. restrs. and SS energy: 6.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -345.914048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.914048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.937659 (E_RNA)
where:
Base-Base interactions energy: -247.422
where: short stacking energy: -101.639
Base-Backbone interact. energy: -0.487
local terms energy: -98.028787
where:
bonds (distance) C4'-P energy: -18.459
bonds (distance) P-C4' energy: -20.600
flat angles C4'-P-C4' energy: -20.663
flat angles P-C4'-P energy: -13.338
tors. eta vs tors. theta energy: -24.969
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 199
Temperature: 0.964286
Total energy: -329.480918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.480918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.560475 (E_RNA)
where:
Base-Base interactions energy: -228.951
where: short stacking energy: -91.727
Base-Backbone interact. energy: -0.403
local terms energy: -100.205936
where:
bonds (distance) C4'-P energy: -15.876
bonds (distance) P-C4' energy: -23.898
flat angles C4'-P-C4' energy: -20.642
flat angles P-C4'-P energy: -15.899
tors. eta vs tors. theta energy: -23.891
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 199
Temperature: 1.028571
Total energy: -330.795980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.795980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.845695 (E_RNA)
where:
Base-Base interactions energy: -236.232
where: short stacking energy: -84.862
Base-Backbone interact. energy: 0.728
local terms energy: -95.341335
where:
bonds (distance) C4'-P energy: -18.569
bonds (distance) P-C4' energy: -17.468
flat angles C4'-P-C4' energy: -19.816
flat angles P-C4'-P energy: -15.979
tors. eta vs tors. theta energy: -23.509
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 199
Temperature: 1.092857
Total energy: -279.761443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.761443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.908283 (E_RNA)
where:
Base-Base interactions energy: -201.041
where: short stacking energy: -80.348
Base-Backbone interact. energy: -0.195
local terms energy: -78.672455
where:
bonds (distance) C4'-P energy: -12.070
bonds (distance) P-C4' energy: -18.999
flat angles C4'-P-C4' energy: -21.042
flat angles P-C4'-P energy: -11.340
tors. eta vs tors. theta energy: -15.221
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 199
Temperature: 1.157143
Total energy: -245.133089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.133089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.520347 (E_RNA)
where:
Base-Base interactions energy: -182.214
where: short stacking energy: -61.753
Base-Backbone interact. energy: 0.155
local terms energy: -65.461421
where:
bonds (distance) C4'-P energy: -17.580
bonds (distance) P-C4' energy: -17.937
flat angles C4'-P-C4' energy: -8.760
flat angles P-C4'-P energy: -11.621
tors. eta vs tors. theta energy: -9.564
Dist. restrs. and SS energy: 2.387 (S_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: 199
Temperature: 1.221429
Total energy: -241.087190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.087190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.536527 (E_RNA)
where:
Base-Base interactions energy: -168.077
where: short stacking energy: -58.715
Base-Backbone interact. energy: -1.176
local terms energy: -72.283569
where:
bonds (distance) C4'-P energy: -17.021
bonds (distance) P-C4' energy: -16.889
flat angles C4'-P-C4' energy: -14.471
flat angles P-C4'-P energy: -10.363
tors. eta vs tors. theta energy: -13.540
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 199
Temperature: 1.285714
Total energy: -226.651396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.651396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.627752 (E_RNA)
where:
Base-Base interactions energy: -162.650
where: short stacking energy: -65.318
Base-Backbone interact. energy: 1.342
local terms energy: -70.319408
where:
bonds (distance) C4'-P energy: -18.039
bonds (distance) P-C4' energy: -14.636
flat angles C4'-P-C4' energy: -15.270
flat angles P-C4'-P energy: -3.728
tors. eta vs tors. theta energy: -18.646
Dist. restrs. and SS energy: 4.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 199
Temperature: 1.350000
Total energy: -232.770517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.770517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.408953 (E_RNA)
where:
Base-Base interactions energy: -165.467
where: short stacking energy: -64.236
Base-Backbone interact. energy: -0.671
local terms energy: -73.270461
where:
bonds (distance) C4'-P energy: -15.945
bonds (distance) P-C4' energy: -16.558
flat angles C4'-P-C4' energy: -14.767
flat angles P-C4'-P energy: -9.623
tors. eta vs tors. theta energy: -16.378
Dist. restrs. and SS energy: 6.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -337.605857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.605857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.625529 (E_RNA)
where:
Base-Base interactions energy: -243.997
where: short stacking energy: -93.628
Base-Backbone interact. energy: 0.143
local terms energy: -93.771285
where:
bonds (distance) C4'-P energy: -18.458
bonds (distance) P-C4' energy: -18.303
flat angles C4'-P-C4' energy: -16.748
flat angles P-C4'-P energy: -16.409
tors. eta vs tors. theta energy: -23.854
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 200
Temperature: 0.964286
Total energy: -331.708411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.708411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.881871 (E_RNA)
where:
Base-Base interactions energy: -231.755
where: short stacking energy: -96.364
Base-Backbone interact. energy: -0.552
local terms energy: -99.575077
where:
bonds (distance) C4'-P energy: -21.815
bonds (distance) P-C4' energy: -17.974
flat angles C4'-P-C4' energy: -19.554
flat angles P-C4'-P energy: -18.082
tors. eta vs tors. theta energy: -22.151
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 200
Temperature: 1.028571
Total energy: -301.505618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.505618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.505618 (E_RNA)
where:
Base-Base interactions energy: -210.035
where: short stacking energy: -82.896
Base-Backbone interact. energy: -1.151
local terms energy: -90.319710
where:
bonds (distance) C4'-P energy: -15.455
bonds (distance) P-C4' energy: -19.408
flat angles C4'-P-C4' energy: -23.766
flat angles P-C4'-P energy: -13.111
tors. eta vs tors. theta energy: -18.578
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 200
Temperature: 1.092857
Total energy: -318.770206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.770206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.349167 (E_RNA)
where:
Base-Base interactions energy: -229.295
where: short stacking energy: -83.775
Base-Backbone interact. energy: 0.149
local terms energy: -90.203720
where:
bonds (distance) C4'-P energy: -18.478
bonds (distance) P-C4' energy: -21.379
flat angles C4'-P-C4' energy: -18.956
flat angles P-C4'-P energy: -13.500
tors. eta vs tors. theta energy: -17.891
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 200
Temperature: 1.157143
Total energy: -263.162995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.162995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.226721 (E_RNA)
where:
Base-Base interactions energy: -194.692
where: short stacking energy: -64.865
Base-Backbone interact. energy: -1.690
local terms energy: -66.845460
where:
bonds (distance) C4'-P energy: -17.559
bonds (distance) P-C4' energy: -13.604
flat angles C4'-P-C4' energy: -13.325
flat angles P-C4'-P energy: -9.802
tors. eta vs tors. theta energy: -12.556
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 200
Temperature: 1.221429
Total energy: -248.428495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.428495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.389983 (E_RNA)
where:
Base-Base interactions energy: -180.547
where: short stacking energy: -63.849
Base-Backbone interact. energy: -0.402
local terms energy: -73.441091
where:
bonds (distance) C4'-P energy: -15.065
bonds (distance) P-C4' energy: -16.847
flat angles C4'-P-C4' energy: -16.075
flat angles P-C4'-P energy: -14.447
tors. eta vs tors. theta energy: -11.007
Dist. restrs. and SS energy: 5.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 200
Temperature: 1.285714
Total energy: -244.537095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.537095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.454400 (E_RNA)
where:
Base-Base interactions energy: -173.047
where: short stacking energy: -62.805
Base-Backbone interact. energy: -1.258
local terms energy: -77.148865
where:
bonds (distance) C4'-P energy: -15.544
bonds (distance) P-C4' energy: -17.372
flat angles C4'-P-C4' energy: -18.271
flat angles P-C4'-P energy: -9.672
tors. eta vs tors. theta energy: -16.290
Dist. restrs. and SS energy: 6.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -209.204028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.204028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.654129 (E_RNA)
where:
Base-Base interactions energy: -154.830
where: short stacking energy: -55.908
Base-Backbone interact. energy: 3.985
local terms energy: -61.809558
where:
bonds (distance) C4'-P energy: -19.234
bonds (distance) P-C4' energy: -10.797
flat angles C4'-P-C4' energy: -15.374
flat angles P-C4'-P energy: -4.762
tors. eta vs tors. theta energy: -11.642
Dist. restrs. and SS energy: 3.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 201
Temperature: 0.900000
Total energy: -344.385155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.385155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.612640 (E_RNA)
where:
Base-Base interactions energy: -251.319
where: short stacking energy: -104.791
Base-Backbone interact. energy: 0.271
local terms energy: -93.564872
where:
bonds (distance) C4'-P energy: -19.873
bonds (distance) P-C4' energy: -16.565
flat angles C4'-P-C4' energy: -20.599
flat angles P-C4'-P energy: -11.137
tors. eta vs tors. theta energy: -25.390
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 201
Temperature: 0.964286
Total energy: -332.562352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.562352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.562352 (E_RNA)
where:
Base-Base interactions energy: -233.759
where: short stacking energy: -93.957
Base-Backbone interact. energy: -0.635
local terms energy: -98.168518
where:
bonds (distance) C4'-P energy: -19.293
bonds (distance) P-C4' energy: -20.556
flat angles C4'-P-C4' energy: -18.828
flat angles P-C4'-P energy: -15.854
tors. eta vs tors. theta energy: -23.637
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 201
Temperature: 1.028571
Total energy: -291.715288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.715288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.715288 (E_RNA)
where:
Base-Base interactions energy: -206.153
where: short stacking energy: -82.841
Base-Backbone interact. energy: -0.199
local terms energy: -85.363185
where:
bonds (distance) C4'-P energy: -18.467
bonds (distance) P-C4' energy: -20.673
flat angles C4'-P-C4' energy: -17.648
flat angles P-C4'-P energy: -11.334
tors. eta vs tors. theta energy: -17.242
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 201
Temperature: 1.092857
Total energy: -307.369067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.369067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.895894 (E_RNA)
where:
Base-Base interactions energy: -220.298
where: short stacking energy: -82.353
Base-Backbone interact. energy: 0.332
local terms energy: -87.929415
where:
bonds (distance) C4'-P energy: -19.799
bonds (distance) P-C4' energy: -19.987
flat angles C4'-P-C4' energy: -17.005
flat angles P-C4'-P energy: -10.626
tors. eta vs tors. theta energy: -20.512
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 201
Temperature: 1.157143
Total energy: -273.184639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.184639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.370450 (E_RNA)
where:
Base-Base interactions energy: -192.045
where: short stacking energy: -66.078
Base-Backbone interact. energy: 1.919
local terms energy: -83.244255
where:
bonds (distance) C4'-P energy: -18.291
bonds (distance) P-C4' energy: -19.927
flat angles C4'-P-C4' energy: -18.972
flat angles P-C4'-P energy: -14.078
tors. eta vs tors. theta energy: -11.976
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 201
Temperature: 1.221429
Total energy: -264.164575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.164575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.419924 (E_RNA)
where:
Base-Base interactions energy: -195.037
where: short stacking energy: -72.866
Base-Backbone interact. energy: 1.221
local terms energy: -75.603846
where:
bonds (distance) C4'-P energy: -14.620
bonds (distance) P-C4' energy: -19.026
flat angles C4'-P-C4' energy: -12.096
flat angles P-C4'-P energy: -13.783
tors. eta vs tors. theta energy: -16.079
Dist. restrs. and SS energy: 5.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 201
Temperature: 1.285714
Total energy: -239.726151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.726151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.590229 (E_RNA)
where:
Base-Base interactions energy: -174.273
where: short stacking energy: -62.252
Base-Backbone interact. energy: -0.177
local terms energy: -71.140570
where:
bonds (distance) C4'-P energy: -13.543
bonds (distance) P-C4' energy: -18.539
flat angles C4'-P-C4' energy: -16.643
flat angles P-C4'-P energy: -11.377
tors. eta vs tors. theta energy: -11.038
Dist. restrs. and SS energy: 5.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 201
Temperature: 1.350000
Total energy: -232.890961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.890961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.681756 (E_RNA)
where:
Base-Base interactions energy: -165.219
where: short stacking energy: -71.298
Base-Backbone interact. energy: -0.226
local terms energy: -71.237153
where:
bonds (distance) C4'-P energy: -10.579
bonds (distance) P-C4' energy: -15.737
flat angles C4'-P-C4' energy: -14.111
flat angles P-C4'-P energy: -8.895
tors. eta vs tors. theta energy: -21.915
Dist. restrs. and SS energy: 3.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -343.248318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.248318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.260420 (E_RNA)
where:
Base-Base interactions energy: -245.573
where: short stacking energy: -91.898
Base-Backbone interact. energy: 0.087
local terms energy: -97.773779
where:
bonds (distance) C4'-P energy: -14.292
bonds (distance) P-C4' energy: -20.150
flat angles C4'-P-C4' energy: -23.818
flat angles P-C4'-P energy: -14.661
tors. eta vs tors. theta energy: -24.853
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 202
Temperature: 0.964286
Total energy: -316.353765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.353765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.546281 (E_RNA)
where:
Base-Base interactions energy: -227.312
where: short stacking energy: -90.465
Base-Backbone interact. energy: -0.306
local terms energy: -88.928410
where:
bonds (distance) C4'-P energy: -17.878
bonds (distance) P-C4' energy: -19.601
flat angles C4'-P-C4' energy: -18.689
flat angles P-C4'-P energy: -10.796
tors. eta vs tors. theta energy: -21.964
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 202
Temperature: 1.028571
Total energy: -321.873000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.873000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.874243 (E_RNA)
where:
Base-Base interactions energy: -223.285
where: short stacking energy: -80.626
Base-Backbone interact. energy: 0.184
local terms energy: -98.773393
where:
bonds (distance) C4'-P energy: -20.796
bonds (distance) P-C4' energy: -20.744
flat angles C4'-P-C4' energy: -19.777
flat angles P-C4'-P energy: -16.023
tors. eta vs tors. theta energy: -21.433
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 202
Temperature: 1.092857
Total energy: -280.033889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.033889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.138479 (E_RNA)
where:
Base-Base interactions energy: -209.282
where: short stacking energy: -79.887
Base-Backbone interact. energy: -0.645
local terms energy: -70.211421
where:
bonds (distance) C4'-P energy: -19.165
bonds (distance) P-C4' energy: -18.324
flat angles C4'-P-C4' energy: -18.767
flat angles P-C4'-P energy: -3.019
tors. eta vs tors. theta energy: -10.937
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 202
Temperature: 1.157143
Total energy: -285.700867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.700867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.374130 (E_RNA)
where:
Base-Base interactions energy: -205.802
where: short stacking energy: -79.200
Base-Backbone interact. energy: -0.363
local terms energy: -86.208640
where:
bonds (distance) C4'-P energy: -14.217
bonds (distance) P-C4' energy: -17.235
flat angles C4'-P-C4' energy: -18.736
flat angles P-C4'-P energy: -14.024
tors. eta vs tors. theta energy: -21.997
Dist. restrs. and SS energy: 6.673 (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: 4
=====================================
Write number: 202
Temperature: 1.221429
Total energy: -253.645974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.645974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.754843 (E_RNA)
where:
Base-Base interactions energy: -183.199
where: short stacking energy: -69.654
Base-Backbone interact. energy: -0.959
local terms energy: -69.596343
where:
bonds (distance) C4'-P energy: -14.272
bonds (distance) P-C4' energy: -16.617
flat angles C4'-P-C4' energy: -10.952
flat angles P-C4'-P energy: -10.586
tors. eta vs tors. theta energy: -17.169
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 202
Temperature: 1.285714
Total energy: -266.331640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.331640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.441735 (E_RNA)
where:
Base-Base interactions energy: -182.569
where: short stacking energy: -66.097
Base-Backbone interact. energy: -0.414
local terms energy: -83.459243
where:
bonds (distance) C4'-P energy: -19.208
bonds (distance) P-C4' energy: -16.163
flat angles C4'-P-C4' energy: -17.205
flat angles P-C4'-P energy: -12.132
tors. eta vs tors. theta energy: -18.751
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 202
Temperature: 1.350000
Total energy: -221.049951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.049951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.764256 (E_RNA)
where:
Base-Base interactions energy: -152.525
where: short stacking energy: -60.278
Base-Backbone interact. energy: -0.347
local terms energy: -78.892258
where:
bonds (distance) C4'-P energy: -15.886
bonds (distance) P-C4' energy: -19.631
flat angles C4'-P-C4' energy: -15.378
flat angles P-C4'-P energy: -16.215
tors. eta vs tors. theta energy: -11.781
Dist. restrs. and SS energy: 10.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 203
Temperature: 0.900000
Total energy: -351.021740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.021740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.208833 (E_RNA)
where:
Base-Base interactions energy: -253.181
where: short stacking energy: -101.004
Base-Backbone interact. energy: -0.359
local terms energy: -97.668791
where:
bonds (distance) C4'-P energy: -20.611
bonds (distance) P-C4' energy: -19.763
flat angles C4'-P-C4' energy: -19.191
flat angles P-C4'-P energy: -13.858
tors. eta vs tors. theta energy: -24.246
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 203
Temperature: 0.964286
Total energy: -325.914805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.914805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.921093 (E_RNA)
where:
Base-Base interactions energy: -225.484
where: short stacking energy: -87.910
Base-Backbone interact. energy: -1.357
local terms energy: -99.080477
where:
bonds (distance) C4'-P energy: -20.168
bonds (distance) P-C4' energy: -20.976
flat angles C4'-P-C4' energy: -18.325
flat angles P-C4'-P energy: -14.921
tors. eta vs tors. theta energy: -24.690
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 203
Temperature: 1.028571
Total energy: -324.375938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.375938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.467826 (E_RNA)
where:
Base-Base interactions energy: -231.743
where: short stacking energy: -87.348
Base-Backbone interact. energy: 1.019
local terms energy: -93.743875
where:
bonds (distance) C4'-P energy: -16.288
bonds (distance) P-C4' energy: -22.828
flat angles C4'-P-C4' energy: -21.257
flat angles P-C4'-P energy: -10.024
tors. eta vs tors. theta energy: -23.347
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 203
Temperature: 1.092857
Total energy: -295.156846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.156846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.320261 (E_RNA)
where:
Base-Base interactions energy: -205.964
where: short stacking energy: -88.288
Base-Backbone interact. energy: -0.596
local terms energy: -97.760201
where:
bonds (distance) C4'-P energy: -17.551
bonds (distance) P-C4' energy: -18.663
flat angles C4'-P-C4' energy: -22.092
flat angles P-C4'-P energy: -16.009
tors. eta vs tors. theta energy: -23.445
Dist. restrs. and SS energy: 9.163 (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: 6
=====================================
Write number: 203
Temperature: 1.157143
Total energy: -259.188672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.188672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.341808 (E_RNA)
where:
Base-Base interactions energy: -187.675
where: short stacking energy: -77.597
Base-Backbone interact. energy: -0.810
local terms energy: -70.856646
where:
bonds (distance) C4'-P energy: -16.454
bonds (distance) P-C4' energy: -15.943
flat angles C4'-P-C4' energy: -17.021
flat angles P-C4'-P energy: -9.589
tors. eta vs tors. theta energy: -11.849
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 203
Temperature: 1.221429
Total energy: -244.841266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.841266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.455755 (E_RNA)
where:
Base-Base interactions energy: -170.616
where: short stacking energy: -64.426
Base-Backbone interact. energy: 0.589
local terms energy: -76.428872
where:
bonds (distance) C4'-P energy: -16.214
bonds (distance) P-C4' energy: -19.437
flat angles C4'-P-C4' energy: -12.233
flat angles P-C4'-P energy: -15.097
tors. eta vs tors. theta energy: -13.448
Dist. restrs. and SS energy: 1.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 203
Temperature: 1.285714
Total energy: -245.828179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.828179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.149705 (E_RNA)
where:
Base-Base interactions energy: -182.348
where: short stacking energy: -75.172
Base-Backbone interact. energy: -0.989
local terms energy: -62.813080
where:
bonds (distance) C4'-P energy: -13.871
bonds (distance) P-C4' energy: -14.139
flat angles C4'-P-C4' energy: -12.573
flat angles P-C4'-P energy: -7.644
tors. eta vs tors. theta energy: -14.587
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 203
Temperature: 1.350000
Total energy: -203.834886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.834886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.938218 (E_RNA)
where:
Base-Base interactions energy: -146.740
where: short stacking energy: -53.759
Base-Backbone interact. energy: -0.452
local terms energy: -59.746123
where:
bonds (distance) C4'-P energy: -10.765
bonds (distance) P-C4' energy: -11.730
flat angles C4'-P-C4' energy: -18.237
flat angles P-C4'-P energy: -9.750
tors. eta vs tors. theta energy: -9.264
Dist. restrs. and SS energy: 3.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -331.194903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.194903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.217764 (E_RNA)
where:
Base-Base interactions energy: -229.036
where: short stacking energy: -88.041
Base-Backbone interact. energy: -0.420
local terms energy: -101.761871
where:
bonds (distance) C4'-P energy: -20.688
bonds (distance) P-C4' energy: -21.130
flat angles C4'-P-C4' energy: -22.717
flat angles P-C4'-P energy: -16.450
tors. eta vs tors. theta energy: -20.777
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 204
Temperature: 0.964286
Total energy: -340.703733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.703733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.825964 (E_RNA)
where:
Base-Base interactions energy: -245.661
where: short stacking energy: -100.300
Base-Backbone interact. energy: -0.127
local terms energy: -95.037753
where:
bonds (distance) C4'-P energy: -16.830
bonds (distance) P-C4' energy: -20.457
flat angles C4'-P-C4' energy: -22.510
flat angles P-C4'-P energy: -10.989
tors. eta vs tors. theta energy: -24.252
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 204
Temperature: 1.028571
Total energy: -327.688302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.688302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.898609 (E_RNA)
where:
Base-Base interactions energy: -232.607
where: short stacking energy: -88.663
Base-Backbone interact. energy: 3.065
local terms energy: -98.356234
where:
bonds (distance) C4'-P energy: -18.687
bonds (distance) P-C4' energy: -21.294
flat angles C4'-P-C4' energy: -23.446
flat angles P-C4'-P energy: -13.419
tors. eta vs tors. theta energy: -21.510
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 204
Temperature: 1.092857
Total energy: -294.753582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.753582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.875423 (E_RNA)
where:
Base-Base interactions energy: -210.963
where: short stacking energy: -74.305
Base-Backbone interact. energy: -0.436
local terms energy: -89.476720
where:
bonds (distance) C4'-P energy: -17.559
bonds (distance) P-C4' energy: -21.133
flat angles C4'-P-C4' energy: -18.017
flat angles P-C4'-P energy: -11.279
tors. eta vs tors. theta energy: -21.489
Dist. restrs. and SS energy: 6.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 204
Temperature: 1.157143
Total energy: -254.211861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.211861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.370780 (E_RNA)
where:
Base-Base interactions energy: -191.276
where: short stacking energy: -69.860
Base-Backbone interact. energy: 0.720
local terms energy: -63.815049
where:
bonds (distance) C4'-P energy: -13.240
bonds (distance) P-C4' energy: -17.393
flat angles C4'-P-C4' energy: -18.021
flat angles P-C4'-P energy: -5.146
tors. eta vs tors. theta energy: -10.014
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 204
Temperature: 1.221429
Total energy: -234.377669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.377669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.940023 (E_RNA)
where:
Base-Base interactions energy: -161.694
where: short stacking energy: -48.959
Base-Backbone interact. energy: -0.919
local terms energy: -72.326289
where:
bonds (distance) C4'-P energy: -20.640
bonds (distance) P-C4' energy: -16.711
flat angles C4'-P-C4' energy: -12.805
flat angles P-C4'-P energy: -12.236
tors. eta vs tors. theta energy: -9.934
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 204
Temperature: 1.285714
Total energy: -235.660861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.660861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.671507 (E_RNA)
where:
Base-Base interactions energy: -157.282
where: short stacking energy: -55.132
Base-Backbone interact. energy: -1.034
local terms energy: -77.356080
where:
bonds (distance) C4'-P energy: -19.500
bonds (distance) P-C4' energy: -15.935
flat angles C4'-P-C4' energy: -18.469
flat angles P-C4'-P energy: -16.683
tors. eta vs tors. theta energy: -6.769
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -207.367625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.367625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.223053 (E_RNA)
where:
Base-Base interactions energy: -138.052
where: short stacking energy: -49.828
Base-Backbone interact. energy: -0.926
local terms energy: -73.244517
where:
bonds (distance) C4'-P energy: -21.260
bonds (distance) P-C4' energy: -19.161
flat angles C4'-P-C4' energy: -18.632
flat angles P-C4'-P energy: -6.243
tors. eta vs tors. theta energy: -7.948
Dist. restrs. and SS energy: 4.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -329.453327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.453327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.606846 (E_RNA)
where:
Base-Base interactions energy: -232.912
where: short stacking energy: -97.624
Base-Backbone interact. energy: -0.277
local terms energy: -96.417184
where:
bonds (distance) C4'-P energy: -19.630
bonds (distance) P-C4' energy: -13.689
flat angles C4'-P-C4' energy: -21.100
flat angles P-C4'-P energy: -14.752
tors. eta vs tors. theta energy: -27.247
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 205
Temperature: 0.964286
Total energy: -323.407798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.407798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.614233 (E_RNA)
where:
Base-Base interactions energy: -235.361
where: short stacking energy: -89.760
Base-Backbone interact. energy: -0.001
local terms energy: -88.251860
where:
bonds (distance) C4'-P energy: -14.640
bonds (distance) P-C4' energy: -20.985
flat angles C4'-P-C4' energy: -15.362
flat angles P-C4'-P energy: -13.033
tors. eta vs tors. theta energy: -24.232
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 205
Temperature: 1.028571
Total energy: -332.567489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.567489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.617314 (E_RNA)
where:
Base-Base interactions energy: -243.371
where: short stacking energy: -94.963
Base-Backbone interact. energy: 2.170
local terms energy: -91.416611
where:
bonds (distance) C4'-P energy: -18.387
bonds (distance) P-C4' energy: -17.932
flat angles C4'-P-C4' energy: -19.250
flat angles P-C4'-P energy: -11.000
tors. eta vs tors. theta energy: -24.847
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 205
Temperature: 1.092857
Total energy: -299.919782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.919782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.428492 (E_RNA)
where:
Base-Base interactions energy: -216.819
where: short stacking energy: -82.836
Base-Backbone interact. energy: -1.667
local terms energy: -86.942633
where:
bonds (distance) C4'-P energy: -14.192
bonds (distance) P-C4' energy: -17.500
flat angles C4'-P-C4' energy: -21.470
flat angles P-C4'-P energy: -9.544
tors. eta vs tors. theta energy: -24.237
Dist. restrs. and SS energy: 5.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 205
Temperature: 1.157143
Total energy: -278.912459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.912459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.426820 (E_RNA)
where:
Base-Base interactions energy: -198.500
where: short stacking energy: -83.465
Base-Backbone interact. energy: 1.235
local terms energy: -82.161858
where:
bonds (distance) C4'-P energy: -19.425
bonds (distance) P-C4' energy: -16.037
flat angles C4'-P-C4' energy: -17.330
flat angles P-C4'-P energy: -11.428
tors. eta vs tors. theta energy: -17.942
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 205
Temperature: 1.221429
Total energy: -223.153114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.153114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.142552 (E_RNA)
where:
Base-Base interactions energy: -162.986
where: short stacking energy: -68.120
Base-Backbone interact. energy: -0.130
local terms energy: -61.026963
where:
bonds (distance) C4'-P energy: -14.107
bonds (distance) P-C4' energy: -15.628
flat angles C4'-P-C4' energy: -15.761
flat angles P-C4'-P energy: -2.752
tors. eta vs tors. theta energy: -12.779
Dist. restrs. and SS energy: 0.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 205
Temperature: 1.285714
Total energy: -228.025982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.025982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.159714 (E_RNA)
where:
Base-Base interactions energy: -161.042
where: short stacking energy: -60.542
Base-Backbone interact. energy: -0.450
local terms energy: -66.668129
where:
bonds (distance) C4'-P energy: -17.381
bonds (distance) P-C4' energy: -19.406
flat angles C4'-P-C4' energy: -15.463
flat angles P-C4'-P energy: -5.051
tors. eta vs tors. theta energy: -9.367
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 205
Temperature: 1.350000
Total energy: -191.277242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.277242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.758092 (E_RNA)
where:
Base-Base interactions energy: -143.794
where: short stacking energy: -49.164
Base-Backbone interact. energy: -0.206
local terms energy: -50.758940
where:
bonds (distance) C4'-P energy: -16.756
bonds (distance) P-C4' energy: -7.592
flat angles C4'-P-C4' energy: -11.182
flat angles P-C4'-P energy: -9.170
tors. eta vs tors. theta energy: -6.058
Dist. restrs. and SS energy: 3.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 206
Temperature: 0.900000
Total energy: -334.660025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.660025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.742686 (E_RNA)
where:
Base-Base interactions energy: -236.174
where: short stacking energy: -96.347
Base-Backbone interact. energy: 0.510
local terms energy: -99.079111
where:
bonds (distance) C4'-P energy: -15.229
bonds (distance) P-C4' energy: -18.830
flat angles C4'-P-C4' energy: -21.378
flat angles P-C4'-P energy: -17.275
tors. eta vs tors. theta energy: -26.367
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 206
Temperature: 0.964286
Total energy: -326.997875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.997875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.029607 (E_RNA)
where:
Base-Base interactions energy: -233.871
where: short stacking energy: -95.918
Base-Backbone interact. energy: -1.189
local terms energy: -91.969065
where:
bonds (distance) C4'-P energy: -14.917
bonds (distance) P-C4' energy: -21.998
flat angles C4'-P-C4' energy: -19.409
flat angles P-C4'-P energy: -10.555
tors. eta vs tors. theta energy: -25.090
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 206
Temperature: 1.028571
Total energy: -335.332626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.332626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.414995 (E_RNA)
where:
Base-Base interactions energy: -244.067
where: short stacking energy: -95.898
Base-Backbone interact. energy: -0.441
local terms energy: -90.906769
where:
bonds (distance) C4'-P energy: -17.728
bonds (distance) P-C4' energy: -20.686
flat angles C4'-P-C4' energy: -21.507
flat angles P-C4'-P energy: -10.688
tors. eta vs tors. theta energy: -20.297
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 206
Temperature: 1.092857
Total energy: -288.476655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.476655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.871212 (E_RNA)
where:
Base-Base interactions energy: -205.593
where: short stacking energy: -74.326
Base-Backbone interact. energy: 0.040
local terms energy: -91.318594
where:
bonds (distance) C4'-P energy: -16.076
bonds (distance) P-C4' energy: -18.089
flat angles C4'-P-C4' energy: -20.168
flat angles P-C4'-P energy: -15.627
tors. eta vs tors. theta energy: -21.357
Dist. restrs. and SS energy: 8.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 206
Temperature: 1.157143
Total energy: -254.801688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.801688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.164467 (E_RNA)
where:
Base-Base interactions energy: -171.332
where: short stacking energy: -63.775
Base-Backbone interact. energy: -0.502
local terms energy: -85.330830
where:
bonds (distance) C4'-P energy: -19.693
bonds (distance) P-C4' energy: -17.762
flat angles C4'-P-C4' energy: -20.932
flat angles P-C4'-P energy: -8.327
tors. eta vs tors. theta energy: -18.616
Dist. restrs. and SS energy: 2.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 206
Temperature: 1.221429
Total energy: -277.419055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.419055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.419055 (E_RNA)
where:
Base-Base interactions energy: -195.613
where: short stacking energy: -72.974
Base-Backbone interact. energy: -0.162
local terms energy: -81.643773
where:
bonds (distance) C4'-P energy: -17.404
bonds (distance) P-C4' energy: -16.934
flat angles C4'-P-C4' energy: -18.675
flat angles P-C4'-P energy: -12.266
tors. eta vs tors. theta energy: -16.364
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 206
Temperature: 1.285714
Total energy: -213.664317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.664317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.170076 (E_RNA)
where:
Base-Base interactions energy: -156.243
where: short stacking energy: -57.009
Base-Backbone interact. energy: -0.672
local terms energy: -60.254951
where:
bonds (distance) C4'-P energy: -9.936
bonds (distance) P-C4' energy: -19.907
flat angles C4'-P-C4' energy: -11.025
flat angles P-C4'-P energy: -8.464
tors. eta vs tors. theta energy: -10.923
Dist. restrs. and SS energy: 3.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 206
Temperature: 1.350000
Total energy: -230.086684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.086684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.143098 (E_RNA)
where:
Base-Base interactions energy: -160.892
where: short stacking energy: -53.204
Base-Backbone interact. energy: -0.411
local terms energy: -68.840058
where:
bonds (distance) C4'-P energy: -18.936
bonds (distance) P-C4' energy: -18.014
flat angles C4'-P-C4' energy: -17.990
flat angles P-C4'-P energy: -4.311
tors. eta vs tors. theta energy: -9.589
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -339.234374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.234374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.272854 (E_RNA)
where:
Base-Base interactions energy: -246.093
where: short stacking energy: -97.485
Base-Backbone interact. energy: 0.327
local terms energy: -93.506988
where:
bonds (distance) C4'-P energy: -18.577
bonds (distance) P-C4' energy: -17.392
flat angles C4'-P-C4' energy: -18.457
flat angles P-C4'-P energy: -16.038
tors. eta vs tors. theta energy: -23.044
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 207
Temperature: 0.964286
Total energy: -321.097041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.097041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.435664 (E_RNA)
where:
Base-Base interactions energy: -221.621
where: short stacking energy: -91.497
Base-Backbone interact. energy: -0.371
local terms energy: -99.444124
where:
bonds (distance) C4'-P energy: -18.435
bonds (distance) P-C4' energy: -21.097
flat angles C4'-P-C4' energy: -19.673
flat angles P-C4'-P energy: -15.920
tors. eta vs tors. theta energy: -24.319
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 207
Temperature: 1.028571
Total energy: -320.500163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.500163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.530548 (E_RNA)
where:
Base-Base interactions energy: -238.124
where: short stacking energy: -90.835
Base-Backbone interact. energy: -0.613
local terms energy: -81.792849
where:
bonds (distance) C4'-P energy: -17.512
bonds (distance) P-C4' energy: -20.406
flat angles C4'-P-C4' energy: -14.677
flat angles P-C4'-P energy: -11.180
tors. eta vs tors. theta energy: -18.018
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 207
Temperature: 1.092857
Total energy: -289.922947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.922947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.188780 (E_RNA)
where:
Base-Base interactions energy: -203.239
where: short stacking energy: -78.463
Base-Backbone interact. energy: -0.295
local terms energy: -94.654670
where:
bonds (distance) C4'-P energy: -17.439
bonds (distance) P-C4' energy: -19.112
flat angles C4'-P-C4' energy: -20.652
flat angles P-C4'-P energy: -13.215
tors. eta vs tors. theta energy: -24.237
Dist. restrs. and SS energy: 8.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 207
Temperature: 1.157143
Total energy: -248.961707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.961707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.215973 (E_RNA)
where:
Base-Base interactions energy: -178.076
where: short stacking energy: -63.464
Base-Backbone interact. energy: 0.557
local terms energy: -71.697243
where:
bonds (distance) C4'-P energy: -15.241
bonds (distance) P-C4' energy: -17.898
flat angles C4'-P-C4' energy: -10.322
flat angles P-C4'-P energy: -14.641
tors. eta vs tors. theta energy: -13.595
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 207
Temperature: 1.221429
Total energy: -270.836657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.836657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.048672 (E_RNA)
where:
Base-Base interactions energy: -193.864
where: short stacking energy: -77.764
Base-Backbone interact. energy: 0.929
local terms energy: -78.114209
where:
bonds (distance) C4'-P energy: -15.281
bonds (distance) P-C4' energy: -20.704
flat angles C4'-P-C4' energy: -15.973
flat angles P-C4'-P energy: -12.296
tors. eta vs tors. theta energy: -13.860
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 207
Temperature: 1.285714
Total energy: -212.479882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.479882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.227157 (E_RNA)
where:
Base-Base interactions energy: -163.174
where: short stacking energy: -61.452
Base-Backbone interact. energy: 1.927
local terms energy: -55.980208
where:
bonds (distance) C4'-P energy: -15.276
bonds (distance) P-C4' energy: -11.325
flat angles C4'-P-C4' energy: -16.130
flat angles P-C4'-P energy: -8.348
tors. eta vs tors. theta energy: -4.901
Dist. restrs. and SS energy: 4.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -231.737509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.737509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.773405 (E_RNA)
where:
Base-Base interactions energy: -164.511
where: short stacking energy: -60.083
Base-Backbone interact. energy: -1.038
local terms energy: -66.224794
where:
bonds (distance) C4'-P energy: -15.502
bonds (distance) P-C4' energy: -20.412
flat angles C4'-P-C4' energy: -14.204
flat angles P-C4'-P energy: -8.155
tors. eta vs tors. theta energy: -7.951
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 208
Temperature: 0.900000
Total energy: -334.627031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.627031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.778738 (E_RNA)
where:
Base-Base interactions energy: -239.124
where: short stacking energy: -94.409
Base-Backbone interact. energy: 0.345
local terms energy: -95.999675
where:
bonds (distance) C4'-P energy: -19.511
bonds (distance) P-C4' energy: -17.819
flat angles C4'-P-C4' energy: -21.854
flat angles P-C4'-P energy: -11.343
tors. eta vs tors. theta energy: -25.472
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 208
Temperature: 0.964286
Total energy: -324.539318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.539318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.667871 (E_RNA)
where:
Base-Base interactions energy: -227.654
where: short stacking energy: -91.016
Base-Backbone interact. energy: -0.302
local terms energy: -96.711329
where:
bonds (distance) C4'-P energy: -19.690
bonds (distance) P-C4' energy: -20.158
flat angles C4'-P-C4' energy: -19.220
flat angles P-C4'-P energy: -15.631
tors. eta vs tors. theta energy: -22.012
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 208
Temperature: 1.028571
Total energy: -319.064182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.064182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.228192 (E_RNA)
where:
Base-Base interactions energy: -231.796
where: short stacking energy: -88.437
Base-Backbone interact. energy: -1.332
local terms energy: -86.100151
where:
bonds (distance) C4'-P energy: -16.026
bonds (distance) P-C4' energy: -17.656
flat angles C4'-P-C4' energy: -16.927
flat angles P-C4'-P energy: -12.179
tors. eta vs tors. theta energy: -23.313
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 208
Temperature: 1.092857
Total energy: -306.520588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.520588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.145227 (E_RNA)
where:
Base-Base interactions energy: -217.046
where: short stacking energy: -87.187
Base-Backbone interact. energy: -1.125
local terms energy: -93.973714
where:
bonds (distance) C4'-P energy: -12.703
bonds (distance) P-C4' energy: -21.266
flat angles C4'-P-C4' energy: -21.725
flat angles P-C4'-P energy: -13.338
tors. eta vs tors. theta energy: -24.943
Dist. restrs. and SS energy: 5.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 208
Temperature: 1.157143
Total energy: -269.649611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.649611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.964851 (E_RNA)
where:
Base-Base interactions energy: -189.050
where: short stacking energy: -77.949
Base-Backbone interact. energy: -0.485
local terms energy: -80.429885
where:
bonds (distance) C4'-P energy: -15.282
bonds (distance) P-C4' energy: -24.675
flat angles C4'-P-C4' energy: -16.939
flat angles P-C4'-P energy: -7.701
tors. eta vs tors. theta energy: -15.833
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 208
Temperature: 1.221429
Total energy: -227.744206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.744206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.074283 (E_RNA)
where:
Base-Base interactions energy: -159.528
where: short stacking energy: -61.626
Base-Backbone interact. energy: 1.219
local terms energy: -73.764828
where:
bonds (distance) C4'-P energy: -19.384
bonds (distance) P-C4' energy: -18.703
flat angles C4'-P-C4' energy: -12.198
flat angles P-C4'-P energy: -10.599
tors. eta vs tors. theta energy: -12.881
Dist. restrs. and SS energy: 4.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 208
Temperature: 1.285714
Total energy: -227.933669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.933669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.234433 (E_RNA)
where:
Base-Base interactions energy: -152.099
where: short stacking energy: -58.103
Base-Backbone interact. energy: -0.746
local terms energy: -75.389996
where:
bonds (distance) C4'-P energy: -19.719
bonds (distance) P-C4' energy: -16.598
flat angles C4'-P-C4' energy: -15.713
flat angles P-C4'-P energy: -16.223
tors. eta vs tors. theta energy: -7.136
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 208
Temperature: 1.350000
Total energy: -214.378024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.378024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.486499 (E_RNA)
where:
Base-Base interactions energy: -155.329
where: short stacking energy: -55.641
Base-Backbone interact. energy: -0.375
local terms energy: -61.782092
where:
bonds (distance) C4'-P energy: -20.635
bonds (distance) P-C4' energy: -16.763
flat angles C4'-P-C4' energy: -14.534
flat angles P-C4'-P energy: -4.034
tors. eta vs tors. theta energy: -5.817
Dist. restrs. and SS energy: 3.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 209
Temperature: 0.900000
Total energy: -341.576183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.576183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.576183 (E_RNA)
where:
Base-Base interactions energy: -242.565
where: short stacking energy: -96.275
Base-Backbone interact. energy: 0.479
local terms energy: -99.489975
where:
bonds (distance) C4'-P energy: -19.486
bonds (distance) P-C4' energy: -18.713
flat angles C4'-P-C4' energy: -20.722
flat angles P-C4'-P energy: -14.218
tors. eta vs tors. theta energy: -26.351
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 209
Temperature: 0.964286
Total energy: -340.235637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.235637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.295388 (E_RNA)
where:
Base-Base interactions energy: -236.769
where: short stacking energy: -105.211
Base-Backbone interact. energy: -0.348
local terms energy: -103.178214
where:
bonds (distance) C4'-P energy: -16.495
bonds (distance) P-C4' energy: -21.919
flat angles C4'-P-C4' energy: -20.933
flat angles P-C4'-P energy: -18.576
tors. eta vs tors. theta energy: -25.255
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 209
Temperature: 1.028571
Total energy: -316.770109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.770109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.776509 (E_RNA)
where:
Base-Base interactions energy: -234.793
where: short stacking energy: -89.072
Base-Backbone interact. energy: -0.613
local terms energy: -81.370085
where:
bonds (distance) C4'-P energy: -14.132
bonds (distance) P-C4' energy: -20.107
flat angles C4'-P-C4' energy: -13.401
flat angles P-C4'-P energy: -11.173
tors. eta vs tors. theta energy: -22.557
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 209
Temperature: 1.092857
Total energy: -305.449296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.449296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.472706 (E_RNA)
where:
Base-Base interactions energy: -219.952
where: short stacking energy: -91.805
Base-Backbone interact. energy: 0.101
local terms energy: -95.621786
where:
bonds (distance) C4'-P energy: -17.286
bonds (distance) P-C4' energy: -17.501
flat angles C4'-P-C4' energy: -19.263
flat angles P-C4'-P energy: -14.752
tors. eta vs tors. theta energy: -26.820
Dist. restrs. and SS energy: 10.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 209
Temperature: 1.157143
Total energy: -269.251522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.251522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.258073 (E_RNA)
where:
Base-Base interactions energy: -198.563
where: short stacking energy: -76.563
Base-Backbone interact. energy: -0.193
local terms energy: -70.501685
where:
bonds (distance) C4'-P energy: -12.686
bonds (distance) P-C4' energy: -14.413
flat angles C4'-P-C4' energy: -16.159
flat angles P-C4'-P energy: -12.033
tors. eta vs tors. theta energy: -15.210
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 209
Temperature: 1.221429
Total energy: -232.372121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.372121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.645347 (E_RNA)
where:
Base-Base interactions energy: -167.569
where: short stacking energy: -71.645
Base-Backbone interact. energy: -0.535
local terms energy: -65.540969
where:
bonds (distance) C4'-P energy: -13.602
bonds (distance) P-C4' energy: -15.198
flat angles C4'-P-C4' energy: -11.548
flat angles P-C4'-P energy: -4.569
tors. eta vs tors. theta energy: -20.624
Dist. restrs. and SS energy: 1.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 209
Temperature: 1.285714
Total energy: -234.755989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.755989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.949131 (E_RNA)
where:
Base-Base interactions energy: -160.872
where: short stacking energy: -57.266
Base-Backbone interact. energy: -0.924
local terms energy: -73.152790
where:
bonds (distance) C4'-P energy: -17.522
bonds (distance) P-C4' energy: -15.594
flat angles C4'-P-C4' energy: -17.469
flat angles P-C4'-P energy: -10.537
tors. eta vs tors. theta energy: -12.030
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -211.768336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.768336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.776741 (E_RNA)
where:
Base-Base interactions energy: -158.648
where: short stacking energy: -54.132
Base-Backbone interact. energy: -0.133
local terms energy: -57.996625
where:
bonds (distance) C4'-P energy: -14.420
bonds (distance) P-C4' energy: -16.166
flat angles C4'-P-C4' energy: -12.066
flat angles P-C4'-P energy: -7.913
tors. eta vs tors. theta energy: -7.431
Dist. restrs. and SS energy: 5.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 210
Temperature: 0.900000
Total energy: -342.593922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.593922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.599313 (E_RNA)
where:
Base-Base interactions energy: -241.844
where: short stacking energy: -102.300
Base-Backbone interact. energy: -1.053
local terms energy: -99.701686
where:
bonds (distance) C4'-P energy: -18.230
bonds (distance) P-C4' energy: -19.618
flat angles C4'-P-C4' energy: -20.019
flat angles P-C4'-P energy: -17.107
tors. eta vs tors. theta energy: -24.727
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 210
Temperature: 0.964286
Total energy: -332.915236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.915236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.000970 (E_RNA)
where:
Base-Base interactions energy: -235.919
where: short stacking energy: -96.368
Base-Backbone interact. energy: 1.143
local terms energy: -98.225748
where:
bonds (distance) C4'-P energy: -20.332
bonds (distance) P-C4' energy: -16.800
flat angles C4'-P-C4' energy: -19.963
flat angles P-C4'-P energy: -13.851
tors. eta vs tors. theta energy: -27.280
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 210
Temperature: 1.028571
Total energy: -309.077832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.077832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.955075 (E_RNA)
where:
Base-Base interactions energy: -226.517
where: short stacking energy: -86.899
Base-Backbone interact. energy: -0.571
local terms energy: -89.866439
where:
bonds (distance) C4'-P energy: -16.310
bonds (distance) P-C4' energy: -15.306
flat angles C4'-P-C4' energy: -19.975
flat angles P-C4'-P energy: -13.791
tors. eta vs tors. theta energy: -24.485
Dist. restrs. and SS energy: 7.877 (S_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: 210
Temperature: 1.092857
Total energy: -312.280011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.280011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.447960 (E_RNA)
where:
Base-Base interactions energy: -231.345
where: short stacking energy: -89.733
Base-Backbone interact. energy: -0.304
local terms energy: -80.798207
where:
bonds (distance) C4'-P energy: -13.308
bonds (distance) P-C4' energy: -17.736
flat angles C4'-P-C4' energy: -18.275
flat angles P-C4'-P energy: -10.204
tors. eta vs tors. theta energy: -21.276
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 210
Temperature: 1.157143
Total energy: -267.869034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.869034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.116661 (E_RNA)
where:
Base-Base interactions energy: -189.373
where: short stacking energy: -69.128
Base-Backbone interact. energy: -0.277
local terms energy: -78.466235
where:
bonds (distance) C4'-P energy: -16.859
bonds (distance) P-C4' energy: -16.269
flat angles C4'-P-C4' energy: -16.084
flat angles P-C4'-P energy: -16.820
tors. eta vs tors. theta energy: -12.435
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 210
Temperature: 1.221429
Total energy: -245.162153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.162153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.140008 (E_RNA)
where:
Base-Base interactions energy: -177.253
where: short stacking energy: -63.819
Base-Backbone interact. energy: -0.176
local terms energy: -72.710480
where:
bonds (distance) C4'-P energy: -12.453
bonds (distance) P-C4' energy: -15.088
flat angles C4'-P-C4' energy: -19.116
flat angles P-C4'-P energy: -7.203
tors. eta vs tors. theta energy: -18.850
Dist. restrs. and SS energy: 4.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 210
Temperature: 1.285714
Total energy: -215.502496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.502496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.279533 (E_RNA)
where:
Base-Base interactions energy: -141.118
where: short stacking energy: -52.318
Base-Backbone interact. energy: -0.720
local terms energy: -75.441409
where:
bonds (distance) C4'-P energy: -16.472
bonds (distance) P-C4' energy: -20.585
flat angles C4'-P-C4' energy: -15.198
flat angles P-C4'-P energy: -14.336
tors. eta vs tors. theta energy: -8.849
Dist. restrs. and SS energy: 1.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -235.294873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.294873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.442982 (E_RNA)
where:
Base-Base interactions energy: -166.256
where: short stacking energy: -65.356
Base-Backbone interact. energy: 0.889
local terms energy: -70.075717
where:
bonds (distance) C4'-P energy: -16.573
bonds (distance) P-C4' energy: -14.163
flat angles C4'-P-C4' energy: -12.037
flat angles P-C4'-P energy: -13.012
tors. eta vs tors. theta energy: -14.291
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -331.640057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.640057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.713867 (E_RNA)
where:
Base-Base interactions energy: -238.568
where: short stacking energy: -95.931
Base-Backbone interact. energy: -0.665
local terms energy: -92.480896
where:
bonds (distance) C4'-P energy: -19.256
bonds (distance) P-C4' energy: -16.119
flat angles C4'-P-C4' energy: -18.581
flat angles P-C4'-P energy: -11.193
tors. eta vs tors. theta energy: -27.332
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 211
Temperature: 0.964286
Total energy: -330.737784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.737784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.909463 (E_RNA)
where:
Base-Base interactions energy: -230.877
where: short stacking energy: -90.656
Base-Backbone interact. energy: -0.660
local terms energy: -99.371902
where:
bonds (distance) C4'-P energy: -22.863
bonds (distance) P-C4' energy: -22.052
flat angles C4'-P-C4' energy: -20.072
flat angles P-C4'-P energy: -10.559
tors. eta vs tors. theta energy: -23.826
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 211
Temperature: 1.028571
Total energy: -301.198969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.198969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.528870 (E_RNA)
where:
Base-Base interactions energy: -210.217
where: short stacking energy: -92.482
Base-Backbone interact. energy: -0.852
local terms energy: -97.459803
where:
bonds (distance) C4'-P energy: -16.844
bonds (distance) P-C4' energy: -22.426
flat angles C4'-P-C4' energy: -21.552
flat angles P-C4'-P energy: -10.530
tors. eta vs tors. theta energy: -26.109
Dist. restrs. and SS energy: 7.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 211
Temperature: 1.092857
Total energy: -329.680703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.680703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.731434 (E_RNA)
where:
Base-Base interactions energy: -232.101
where: short stacking energy: -89.484
Base-Backbone interact. energy: -0.294
local terms energy: -97.337070
where:
bonds (distance) C4'-P energy: -20.068
bonds (distance) P-C4' energy: -22.416
flat angles C4'-P-C4' energy: -18.432
flat angles P-C4'-P energy: -14.035
tors. eta vs tors. theta energy: -22.386
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 211
Temperature: 1.157143
Total energy: -283.338255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.338255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.436673 (E_RNA)
where:
Base-Base interactions energy: -198.272
where: short stacking energy: -79.438
Base-Backbone interact. energy: -0.713
local terms energy: -84.452214
where:
bonds (distance) C4'-P energy: -19.385
bonds (distance) P-C4' energy: -19.042
flat angles C4'-P-C4' energy: -17.997
flat angles P-C4'-P energy: -14.030
tors. eta vs tors. theta energy: -13.998
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 211
Temperature: 1.221429
Total energy: -270.439113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.439113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.894428 (E_RNA)
where:
Base-Base interactions energy: -187.953
where: short stacking energy: -62.240
Base-Backbone interact. energy: -0.236
local terms energy: -82.705511
where:
bonds (distance) C4'-P energy: -18.620
bonds (distance) P-C4' energy: -19.042
flat angles C4'-P-C4' energy: -19.534
flat angles P-C4'-P energy: -8.815
tors. eta vs tors. theta energy: -16.695
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 211
Temperature: 1.285714
Total energy: -222.790297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.790297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.187948 (E_RNA)
where:
Base-Base interactions energy: -152.468
where: short stacking energy: -61.151
Base-Backbone interact. energy: -0.847
local terms energy: -71.872877
where:
bonds (distance) C4'-P energy: -19.936
bonds (distance) P-C4' energy: -20.207
flat angles C4'-P-C4' energy: -15.198
flat angles P-C4'-P energy: -7.920
tors. eta vs tors. theta energy: -8.613
Dist. restrs. and SS energy: 2.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -236.102093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.102093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.154379 (E_RNA)
where:
Base-Base interactions energy: -175.750
where: short stacking energy: -67.953
Base-Backbone interact. energy: -0.614
local terms energy: -59.789950
where:
bonds (distance) C4'-P energy: -7.084
bonds (distance) P-C4' energy: -20.353
flat angles C4'-P-C4' energy: -8.901
flat angles P-C4'-P energy: -7.973
tors. eta vs tors. theta energy: -15.479
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 212
Temperature: 0.900000
Total energy: -339.265840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.265840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.269245 (E_RNA)
where:
Base-Base interactions energy: -245.532
where: short stacking energy: -99.662
Base-Backbone interact. energy: -0.818
local terms energy: -92.919088
where:
bonds (distance) C4'-P energy: -17.961
bonds (distance) P-C4' energy: -17.346
flat angles C4'-P-C4' energy: -20.941
flat angles P-C4'-P energy: -12.255
tors. eta vs tors. theta energy: -24.415
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 212
Temperature: 0.964286
Total energy: -326.363340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.363340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.674420 (E_RNA)
where:
Base-Base interactions energy: -230.420
where: short stacking energy: -88.569
Base-Backbone interact. energy: -0.002
local terms energy: -96.251659
where:
bonds (distance) C4'-P energy: -20.137
bonds (distance) P-C4' energy: -17.171
flat angles C4'-P-C4' energy: -23.387
flat angles P-C4'-P energy: -13.164
tors. eta vs tors. theta energy: -22.393
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 212
Temperature: 1.028571
Total energy: -324.882638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.882638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.946185 (E_RNA)
where:
Base-Base interactions energy: -244.186
where: short stacking energy: -94.909
Base-Backbone interact. energy: 4.353
local terms energy: -85.113138
where:
bonds (distance) C4'-P energy: -15.191
bonds (distance) P-C4' energy: -18.359
flat angles C4'-P-C4' energy: -13.920
flat angles P-C4'-P energy: -14.581
tors. eta vs tors. theta energy: -23.062
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 212
Temperature: 1.092857
Total energy: -295.759685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.759685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.194907 (E_RNA)
where:
Base-Base interactions energy: -209.862
where: short stacking energy: -82.808
Base-Backbone interact. energy: -1.015
local terms energy: -91.317441
where:
bonds (distance) C4'-P energy: -15.443
bonds (distance) P-C4' energy: -20.690
flat angles C4'-P-C4' energy: -17.450
flat angles P-C4'-P energy: -12.027
tors. eta vs tors. theta energy: -25.707
Dist. restrs. and SS energy: 6.435 (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: 6
=====================================
Write number: 212
Temperature: 1.157143
Total energy: -279.240816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.240816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.387370 (E_RNA)
where:
Base-Base interactions energy: -197.656
where: short stacking energy: -72.132
Base-Backbone interact. energy: -0.281
local terms energy: -81.450859
where:
bonds (distance) C4'-P energy: -15.791
bonds (distance) P-C4' energy: -17.450
flat angles C4'-P-C4' energy: -18.583
flat angles P-C4'-P energy: -14.111
tors. eta vs tors. theta energy: -15.516
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 212
Temperature: 1.221429
Total energy: -238.773867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.773867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.599459 (E_RNA)
where:
Base-Base interactions energy: -162.982
where: short stacking energy: -60.453
Base-Backbone interact. energy: -0.284
local terms energy: -81.333736
where:
bonds (distance) C4'-P energy: -19.576
bonds (distance) P-C4' energy: -22.374
flat angles C4'-P-C4' energy: -17.540
flat angles P-C4'-P energy: -9.760
tors. eta vs tors. theta energy: -12.084
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: 7, replica: 2
=====================================
Write number: 212
Temperature: 1.285714
Total energy: -226.741554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.741554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.938423 (E_RNA)
where:
Base-Base interactions energy: -167.320
where: short stacking energy: -61.652
Base-Backbone interact. energy: -0.544
local terms energy: -59.074246
where:
bonds (distance) C4'-P energy: -14.773
bonds (distance) P-C4' energy: -9.232
flat angles C4'-P-C4' energy: -14.883
flat angles P-C4'-P energy: -11.983
tors. eta vs tors. theta energy: -8.202
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 212
Temperature: 1.350000
Total energy: -212.180962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.180962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.544604 (E_RNA)
where:
Base-Base interactions energy: -155.619
where: short stacking energy: -57.622
Base-Backbone interact. energy: 3.793
local terms energy: -60.718218
where:
bonds (distance) C4'-P energy: -14.925
bonds (distance) P-C4' energy: -15.991
flat angles C4'-P-C4' energy: -11.623
flat angles P-C4'-P energy: -12.385
tors. eta vs tors. theta energy: -5.794
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 213
Temperature: 0.900000
Total energy: -334.921210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.921210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.928061 (E_RNA)
where:
Base-Base interactions energy: -238.208
where: short stacking energy: -95.128
Base-Backbone interact. energy: -0.649
local terms energy: -96.071058
where:
bonds (distance) C4'-P energy: -14.350
bonds (distance) P-C4' energy: -21.431
flat angles C4'-P-C4' energy: -19.022
flat angles P-C4'-P energy: -17.005
tors. eta vs tors. theta energy: -24.263
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 213
Temperature: 0.964286
Total energy: -350.932068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.932068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.995787 (E_RNA)
where:
Base-Base interactions energy: -250.230
where: short stacking energy: -98.116
Base-Backbone interact. energy: -1.020
local terms energy: -99.745746
where:
bonds (distance) C4'-P energy: -15.291
bonds (distance) P-C4' energy: -21.327
flat angles C4'-P-C4' energy: -22.866
flat angles P-C4'-P energy: -15.157
tors. eta vs tors. theta energy: -25.104
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 213
Temperature: 1.028571
Total energy: -333.798815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.798815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.824107 (E_RNA)
where:
Base-Base interactions energy: -237.417
where: short stacking energy: -94.362
Base-Backbone interact. energy: 1.497
local terms energy: -97.903483
where:
bonds (distance) C4'-P energy: -19.653
bonds (distance) P-C4' energy: -18.364
flat angles C4'-P-C4' energy: -17.985
flat angles P-C4'-P energy: -16.542
tors. eta vs tors. theta energy: -25.358
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 213
Temperature: 1.092857
Total energy: -301.764942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.764942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.705459 (E_RNA)
where:
Base-Base interactions energy: -218.076
where: short stacking energy: -84.897
Base-Backbone interact. energy: -1.428
local terms energy: -89.201081
where:
bonds (distance) C4'-P energy: -20.858
bonds (distance) P-C4' energy: -18.145
flat angles C4'-P-C4' energy: -18.983
flat angles P-C4'-P energy: -6.800
tors. eta vs tors. theta energy: -24.415
Dist. restrs. and SS energy: 6.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 213
Temperature: 1.157143
Total energy: -268.368310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.368310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.433658 (E_RNA)
where:
Base-Base interactions energy: -190.196
where: short stacking energy: -71.195
Base-Backbone interact. energy: -0.056
local terms energy: -78.181842
where:
bonds (distance) C4'-P energy: -13.087
bonds (distance) P-C4' energy: -18.406
flat angles C4'-P-C4' energy: -18.864
flat angles P-C4'-P energy: -8.885
tors. eta vs tors. theta energy: -18.939
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 213
Temperature: 1.221429
Total energy: -232.235454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.235454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.273438 (E_RNA)
where:
Base-Base interactions energy: -164.164
where: short stacking energy: -52.744
Base-Backbone interact. energy: 0.762
local terms energy: -68.871596
where:
bonds (distance) C4'-P energy: -16.250
bonds (distance) P-C4' energy: -17.958
flat angles C4'-P-C4' energy: -10.197
flat angles P-C4'-P energy: -16.835
tors. eta vs tors. theta energy: -7.632
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 213
Temperature: 1.285714
Total energy: -222.496983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.496983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.998303 (E_RNA)
where:
Base-Base interactions energy: -159.795
where: short stacking energy: -54.483
Base-Backbone interact. energy: -0.803
local terms energy: -62.399819
where:
bonds (distance) C4'-P energy: -18.265
bonds (distance) P-C4' energy: -14.848
flat angles C4'-P-C4' energy: -9.187
flat angles P-C4'-P energy: -11.352
tors. eta vs tors. theta energy: -8.747
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 213
Temperature: 1.350000
Total energy: -185.429943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.429943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.286832 (E_RNA)
where:
Base-Base interactions energy: -127.209
where: short stacking energy: -48.536
Base-Backbone interact. energy: 1.553
local terms energy: -66.630350
where:
bonds (distance) C4'-P energy: -12.731
bonds (distance) P-C4' energy: -17.839
flat angles C4'-P-C4' energy: -15.812
flat angles P-C4'-P energy: -11.577
tors. eta vs tors. theta energy: -8.671
Dist. restrs. and SS energy: 6.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 214
Temperature: 0.900000
Total energy: -338.276662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.276662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.311838 (E_RNA)
where:
Base-Base interactions energy: -246.455
where: short stacking energy: -99.295
Base-Backbone interact. energy: -0.367
local terms energy: -91.489886
where:
bonds (distance) C4'-P energy: -14.806
bonds (distance) P-C4' energy: -21.693
flat angles C4'-P-C4' energy: -19.098
flat angles P-C4'-P energy: -13.051
tors. eta vs tors. theta energy: -22.841
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 214
Temperature: 0.964286
Total energy: -327.366900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.366900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.367298 (E_RNA)
where:
Base-Base interactions energy: -233.030
where: short stacking energy: -83.240
Base-Backbone interact. energy: -0.607
local terms energy: -93.730516
where:
bonds (distance) C4'-P energy: -18.092
bonds (distance) P-C4' energy: -18.490
flat angles C4'-P-C4' energy: -23.869
flat angles P-C4'-P energy: -8.641
tors. eta vs tors. theta energy: -24.638
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 214
Temperature: 1.028571
Total energy: -333.812194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.812194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.877408 (E_RNA)
where:
Base-Base interactions energy: -238.031
where: short stacking energy: -85.922
Base-Backbone interact. energy: -0.393
local terms energy: -95.453141
where:
bonds (distance) C4'-P energy: -16.235
bonds (distance) P-C4' energy: -18.191
flat angles C4'-P-C4' energy: -21.611
flat angles P-C4'-P energy: -15.383
tors. eta vs tors. theta energy: -24.034
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 214
Temperature: 1.092857
Total energy: -291.137012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.137012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.982568 (E_RNA)
where:
Base-Base interactions energy: -222.287
where: short stacking energy: -89.585
Base-Backbone interact. energy: -0.916
local terms energy: -78.779747
where:
bonds (distance) C4'-P energy: -11.975
bonds (distance) P-C4' energy: -18.201
flat angles C4'-P-C4' energy: -14.963
flat angles P-C4'-P energy: -11.671
tors. eta vs tors. theta energy: -21.970
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: 5, replica: 2
=====================================
Write number: 214
Temperature: 1.157143
Total energy: -255.791664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.791664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.914070 (E_RNA)
where:
Base-Base interactions energy: -184.199
where: short stacking energy: -70.773
Base-Backbone interact. energy: -0.127
local terms energy: -71.587798
where:
bonds (distance) C4'-P energy: -17.337
bonds (distance) P-C4' energy: -14.516
flat angles C4'-P-C4' energy: -17.934
flat angles P-C4'-P energy: -12.725
tors. eta vs tors. theta energy: -9.075
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 214
Temperature: 1.221429
Total energy: -257.409723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.409723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.648901 (E_RNA)
where:
Base-Base interactions energy: -177.758
where: short stacking energy: -68.170
Base-Backbone interact. energy: -0.128
local terms energy: -79.762676
where:
bonds (distance) C4'-P energy: -14.741
bonds (distance) P-C4' energy: -22.089
flat angles C4'-P-C4' energy: -16.925
flat angles P-C4'-P energy: -10.583
tors. eta vs tors. theta energy: -15.425
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 214
Temperature: 1.285714
Total energy: -195.524264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.524264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.809133 (E_RNA)
where:
Base-Base interactions energy: -146.820
where: short stacking energy: -43.540
Base-Backbone interact. energy: -1.221
local terms energy: -60.768347
where:
bonds (distance) C4'-P energy: -9.247
bonds (distance) P-C4' energy: -20.112
flat angles C4'-P-C4' energy: -18.939
flat angles P-C4'-P energy: -11.574
tors. eta vs tors. theta energy: -0.896
Dist. restrs. and SS energy: 13.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 214
Temperature: 1.350000
Total energy: -184.303690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.303690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.634533 (E_RNA)
where:
Base-Base interactions energy: -123.624
where: short stacking energy: -50.241
Base-Backbone interact. energy: -0.140
local terms energy: -66.870489
where:
bonds (distance) C4'-P energy: -16.920
bonds (distance) P-C4' energy: -22.553
flat angles C4'-P-C4' energy: -18.714
flat angles P-C4'-P energy: -2.580
tors. eta vs tors. theta energy: -6.103
Dist. restrs. and SS energy: 6.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 215
Temperature: 0.900000
Total energy: -329.598664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.598664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.695104 (E_RNA)
where:
Base-Base interactions energy: -239.179
where: short stacking energy: -91.380
Base-Backbone interact. energy: -0.217
local terms energy: -90.299731
where:
bonds (distance) C4'-P energy: -18.680
bonds (distance) P-C4' energy: -19.634
flat angles C4'-P-C4' energy: -18.778
flat angles P-C4'-P energy: -12.917
tors. eta vs tors. theta energy: -20.291
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 215
Temperature: 0.964286
Total energy: -336.373963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.373963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.440257 (E_RNA)
where:
Base-Base interactions energy: -241.364
where: short stacking energy: -95.802
Base-Backbone interact. energy: 0.514
local terms energy: -95.590720
where:
bonds (distance) C4'-P energy: -15.365
bonds (distance) P-C4' energy: -21.072
flat angles C4'-P-C4' energy: -22.625
flat angles P-C4'-P energy: -13.829
tors. eta vs tors. theta energy: -22.700
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 215
Temperature: 1.028571
Total energy: -324.282460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.282460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.289298 (E_RNA)
where:
Base-Base interactions energy: -228.629
where: short stacking energy: -91.814
Base-Backbone interact. energy: -1.505
local terms energy: -94.155140
where:
bonds (distance) C4'-P energy: -13.688
bonds (distance) P-C4' energy: -16.989
flat angles C4'-P-C4' energy: -21.953
flat angles P-C4'-P energy: -12.259
tors. eta vs tors. theta energy: -29.267
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 215
Temperature: 1.092857
Total energy: -270.036505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.036505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.259616 (E_RNA)
where:
Base-Base interactions energy: -190.544
where: short stacking energy: -78.978
Base-Backbone interact. energy: -0.899
local terms energy: -78.816796
where:
bonds (distance) C4'-P energy: -19.176
bonds (distance) P-C4' energy: -20.085
flat angles C4'-P-C4' energy: -12.271
flat angles P-C4'-P energy: -14.092
tors. eta vs tors. theta energy: -13.192
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 215
Temperature: 1.157143
Total energy: -290.561304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.561304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.795905 (E_RNA)
where:
Base-Base interactions energy: -215.023
where: short stacking energy: -94.273
Base-Backbone interact. energy: 1.162
local terms energy: -85.934085
where:
bonds (distance) C4'-P energy: -18.586
bonds (distance) P-C4' energy: -17.333
flat angles C4'-P-C4' energy: -15.807
flat angles P-C4'-P energy: -11.537
tors. eta vs tors. theta energy: -22.672
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: 6, replica: 6
=====================================
Write number: 215
Temperature: 1.221429
Total energy: -271.247963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.247963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.300272 (E_RNA)
where:
Base-Base interactions energy: -203.146
where: short stacking energy: -73.040
Base-Backbone interact. energy: 0.403
local terms energy: -68.557246
where:
bonds (distance) C4'-P energy: -14.987
bonds (distance) P-C4' energy: -20.551
flat angles C4'-P-C4' energy: -18.104
flat angles P-C4'-P energy: -1.742
tors. eta vs tors. theta energy: -13.174
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 215
Temperature: 1.285714
Total energy: -185.392824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.392824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.131797 (E_RNA)
where:
Base-Base interactions energy: -130.219
where: short stacking energy: -54.381
Base-Backbone interact. energy: 0.568
local terms energy: -64.480266
where:
bonds (distance) C4'-P energy: -15.260
bonds (distance) P-C4' energy: -15.762
flat angles C4'-P-C4' energy: -21.671
flat angles P-C4'-P energy: -4.146
tors. eta vs tors. theta energy: -7.642
Dist. restrs. and SS energy: 8.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -178.318255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.318255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.592658 (E_RNA)
where:
Base-Base interactions energy: -119.485
where: short stacking energy: -45.609
Base-Backbone interact. energy: -0.101
local terms energy: -66.006158
where:
bonds (distance) C4'-P energy: -15.116
bonds (distance) P-C4' energy: -18.191
flat angles C4'-P-C4' energy: -18.719
flat angles P-C4'-P energy: -8.332
tors. eta vs tors. theta energy: -5.647
Dist. restrs. and SS energy: 7.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 216
Temperature: 0.900000
Total energy: -336.216140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.216140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.372084 (E_RNA)
where:
Base-Base interactions energy: -248.398
where: short stacking energy: -91.932
Base-Backbone interact. energy: -0.341
local terms energy: -87.632486
where:
bonds (distance) C4'-P energy: -16.909
bonds (distance) P-C4' energy: -19.320
flat angles C4'-P-C4' energy: -19.006
flat angles P-C4'-P energy: -10.500
tors. eta vs tors. theta energy: -21.898
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 216
Temperature: 0.964286
Total energy: -324.895057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.895057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.137603 (E_RNA)
where:
Base-Base interactions energy: -228.020
where: short stacking energy: -87.671
Base-Backbone interact. energy: 0.168
local terms energy: -97.285514
where:
bonds (distance) C4'-P energy: -18.291
bonds (distance) P-C4' energy: -19.595
flat angles C4'-P-C4' energy: -22.228
flat angles P-C4'-P energy: -12.734
tors. eta vs tors. theta energy: -24.438
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 216
Temperature: 1.028571
Total energy: -330.251144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.251144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.326573 (E_RNA)
where:
Base-Base interactions energy: -235.503
where: short stacking energy: -94.017
Base-Backbone interact. energy: -0.674
local terms energy: -94.149935
where:
bonds (distance) C4'-P energy: -13.577
bonds (distance) P-C4' energy: -19.111
flat angles C4'-P-C4' energy: -22.528
flat angles P-C4'-P energy: -12.268
tors. eta vs tors. theta energy: -26.666
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 216
Temperature: 1.092857
Total energy: -274.482852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.482852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.482852 (E_RNA)
where:
Base-Base interactions energy: -199.016
where: short stacking energy: -83.326
Base-Backbone interact. energy: -0.800
local terms energy: -74.667596
where:
bonds (distance) C4'-P energy: -13.978
bonds (distance) P-C4' energy: -14.665
flat angles C4'-P-C4' energy: -17.953
flat angles P-C4'-P energy: -14.487
tors. eta vs tors. theta energy: -13.585
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 216
Temperature: 1.157143
Total energy: -283.830176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.830176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.843530 (E_RNA)
where:
Base-Base interactions energy: -202.895
where: short stacking energy: -77.200
Base-Backbone interact. energy: -0.935
local terms energy: -86.014265
where:
bonds (distance) C4'-P energy: -16.934
bonds (distance) P-C4' energy: -15.752
flat angles C4'-P-C4' energy: -20.934
flat angles P-C4'-P energy: -11.010
tors. eta vs tors. theta energy: -21.384
Dist. restrs. and SS energy: 6.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 216
Temperature: 1.221429
Total energy: -270.659867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.659867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.803147 (E_RNA)
where:
Base-Base interactions energy: -190.622
where: short stacking energy: -73.128
Base-Backbone interact. energy: -0.645
local terms energy: -79.536042
where:
bonds (distance) C4'-P energy: -15.820
bonds (distance) P-C4' energy: -15.941
flat angles C4'-P-C4' energy: -17.705
flat angles P-C4'-P energy: -12.456
tors. eta vs tors. theta energy: -17.614
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 216
Temperature: 1.285714
Total energy: -199.541142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.541142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.372487 (E_RNA)
where:
Base-Base interactions energy: -140.261
where: short stacking energy: -62.590
Base-Backbone interact. energy: 0.398
local terms energy: -63.509334
where:
bonds (distance) C4'-P energy: -15.795
bonds (distance) P-C4' energy: -19.661
flat angles C4'-P-C4' energy: -15.153
flat angles P-C4'-P energy: -5.314
tors. eta vs tors. theta energy: -7.587
Dist. restrs. and SS energy: 3.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 216
Temperature: 1.350000
Total energy: -188.233697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.233697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.241832 (E_RNA)
where:
Base-Base interactions energy: -130.859
where: short stacking energy: -48.158
Base-Backbone interact. energy: -1.833
local terms energy: -61.549915
where:
bonds (distance) C4'-P energy: -13.281
bonds (distance) P-C4' energy: -22.173
flat angles C4'-P-C4' energy: -17.136
flat angles P-C4'-P energy: -4.761
tors. eta vs tors. theta energy: -4.198
Dist. restrs. and SS energy: 6.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -352.101508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.101508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.171612 (E_RNA)
where:
Base-Base interactions energy: -257.714
where: short stacking energy: -96.852
Base-Backbone interact. energy: -0.558
local terms energy: -93.900032
where:
bonds (distance) C4'-P energy: -21.984
bonds (distance) P-C4' energy: -16.955
flat angles C4'-P-C4' energy: -20.082
flat angles P-C4'-P energy: -11.637
tors. eta vs tors. theta energy: -23.242
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 217
Temperature: 0.964286
Total energy: -327.167899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.167899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.167899 (E_RNA)
where:
Base-Base interactions energy: -232.528
where: short stacking energy: -95.577
Base-Backbone interact. energy: 1.371
local terms energy: -96.010842
where:
bonds (distance) C4'-P energy: -20.430
bonds (distance) P-C4' energy: -18.895
flat angles C4'-P-C4' energy: -19.385
flat angles P-C4'-P energy: -11.961
tors. eta vs tors. theta energy: -25.340
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 217
Temperature: 1.028571
Total energy: -333.926049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.926049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.926652 (E_RNA)
where:
Base-Base interactions energy: -233.135
where: short stacking energy: -94.728
Base-Backbone interact. energy: -0.510
local terms energy: -100.281703
where:
bonds (distance) C4'-P energy: -19.616
bonds (distance) P-C4' energy: -20.744
flat angles C4'-P-C4' energy: -21.766
flat angles P-C4'-P energy: -13.534
tors. eta vs tors. theta energy: -24.621
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 217
Temperature: 1.092857
Total energy: -286.735771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.735771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.842790 (E_RNA)
where:
Base-Base interactions energy: -204.426
where: short stacking energy: -86.678
Base-Backbone interact. energy: -1.043
local terms energy: -91.374185
where:
bonds (distance) C4'-P energy: -14.775
bonds (distance) P-C4' energy: -20.526
flat angles C4'-P-C4' energy: -17.678
flat angles P-C4'-P energy: -14.930
tors. eta vs tors. theta energy: -23.465
Dist. restrs. and SS energy: 10.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 217
Temperature: 1.157143
Total energy: -270.904632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.904632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.906251 (E_RNA)
where:
Base-Base interactions energy: -190.187
where: short stacking energy: -75.781
Base-Backbone interact. energy: -0.666
local terms energy: -80.053362
where:
bonds (distance) C4'-P energy: -20.861
bonds (distance) P-C4' energy: -16.078
flat angles C4'-P-C4' energy: -16.423
flat angles P-C4'-P energy: -10.315
tors. eta vs tors. theta energy: -16.376
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 217
Temperature: 1.221429
Total energy: -269.425514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.425514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.460542 (E_RNA)
where:
Base-Base interactions energy: -180.888
where: short stacking energy: -70.024
Base-Backbone interact. energy: -0.341
local terms energy: -88.231794
where:
bonds (distance) C4'-P energy: -21.211
bonds (distance) P-C4' energy: -22.395
flat angles C4'-P-C4' energy: -19.741
flat angles P-C4'-P energy: -6.430
tors. eta vs tors. theta energy: -18.456
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 217
Temperature: 1.285714
Total energy: -213.964758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.964758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.242399 (E_RNA)
where:
Base-Base interactions energy: -147.085
where: short stacking energy: -53.299
Base-Backbone interact. energy: -0.376
local terms energy: -69.781392
where:
bonds (distance) C4'-P energy: -18.075
bonds (distance) P-C4' energy: -15.089
flat angles C4'-P-C4' energy: -18.255
flat angles P-C4'-P energy: -4.860
tors. eta vs tors. theta energy: -13.502
Dist. restrs. and SS energy: 3.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -194.714292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.714292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.666546 (E_RNA)
where:
Base-Base interactions energy: -120.224
where: short stacking energy: -55.314
Base-Backbone interact. energy: 1.191
local terms energy: -82.633845
where:
bonds (distance) C4'-P energy: -17.554
bonds (distance) P-C4' energy: -16.609
flat angles C4'-P-C4' energy: -21.227
flat angles P-C4'-P energy: -12.380
tors. eta vs tors. theta energy: -14.864
Dist. restrs. and SS energy: 6.952 (S_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: 218
Temperature: 0.900000
Total energy: -330.124736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.124736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.249083 (E_RNA)
where:
Base-Base interactions energy: -233.501
where: short stacking energy: -98.708
Base-Backbone interact. energy: 0.428
local terms energy: -97.176237
where:
bonds (distance) C4'-P energy: -17.348
bonds (distance) P-C4' energy: -18.783
flat angles C4'-P-C4' energy: -21.804
flat angles P-C4'-P energy: -12.749
tors. eta vs tors. theta energy: -26.493
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 218
Temperature: 0.964286
Total energy: -336.504524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.504524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.683714 (E_RNA)
where:
Base-Base interactions energy: -233.963
where: short stacking energy: -93.442
Base-Backbone interact. energy: -0.646
local terms energy: -102.074953
where:
bonds (distance) C4'-P energy: -20.759
bonds (distance) P-C4' energy: -21.575
flat angles C4'-P-C4' energy: -20.495
flat angles P-C4'-P energy: -16.346
tors. eta vs tors. theta energy: -22.900
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 218
Temperature: 1.028571
Total energy: -327.147250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.147250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.167585 (E_RNA)
where:
Base-Base interactions energy: -239.291
where: short stacking energy: -93.192
Base-Backbone interact. energy: -1.366
local terms energy: -86.511092
where:
bonds (distance) C4'-P energy: -11.299
bonds (distance) P-C4' energy: -19.109
flat angles C4'-P-C4' energy: -16.720
flat angles P-C4'-P energy: -14.645
tors. eta vs tors. theta energy: -24.738
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 218
Temperature: 1.092857
Total energy: -295.396249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.396249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.526549 (E_RNA)
where:
Base-Base interactions energy: -213.034
where: short stacking energy: -86.114
Base-Backbone interact. energy: -1.205
local terms energy: -91.287523
where:
bonds (distance) C4'-P energy: -13.426
bonds (distance) P-C4' energy: -16.726
flat angles C4'-P-C4' energy: -22.451
flat angles P-C4'-P energy: -13.351
tors. eta vs tors. theta energy: -25.333
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: 5, replica: 6
=====================================
Write number: 218
Temperature: 1.157143
Total energy: -281.334482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.334482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.708156 (E_RNA)
where:
Base-Base interactions energy: -201.758
where: short stacking energy: -81.560
Base-Backbone interact. energy: -0.138
local terms energy: -79.811752
where:
bonds (distance) C4'-P energy: -17.803
bonds (distance) P-C4' energy: -11.687
flat angles C4'-P-C4' energy: -13.437
flat angles P-C4'-P energy: -17.086
tors. eta vs tors. theta energy: -19.799
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 218
Temperature: 1.221429
Total energy: -247.331316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.331316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.563023 (E_RNA)
where:
Base-Base interactions energy: -176.831
where: short stacking energy: -67.995
Base-Backbone interact. energy: -0.480
local terms energy: -70.252357
where:
bonds (distance) C4'-P energy: -9.309
bonds (distance) P-C4' energy: -15.913
flat angles C4'-P-C4' energy: -17.818
flat angles P-C4'-P energy: -12.343
tors. eta vs tors. theta energy: -14.869
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 218
Temperature: 1.285714
Total energy: -214.487135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.487135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.599275 (E_RNA)
where:
Base-Base interactions energy: -147.337
where: short stacking energy: -48.997
Base-Backbone interact. energy: -0.278
local terms energy: -67.984342
where:
bonds (distance) C4'-P energy: -15.012
bonds (distance) P-C4' energy: -20.173
flat angles C4'-P-C4' energy: -14.664
flat angles P-C4'-P energy: -8.101
tors. eta vs tors. theta energy: -10.035
Dist. restrs. and SS energy: 1.112 (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: 3
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -199.572099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.572099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.013133 (E_RNA)
where:
Base-Base interactions energy: -138.484
where: short stacking energy: -45.349
Base-Backbone interact. energy: -0.526
local terms energy: -62.002984
where:
bonds (distance) C4'-P energy: -18.961
bonds (distance) P-C4' energy: -18.783
flat angles C4'-P-C4' energy: -7.165
flat angles P-C4'-P energy: -10.566
tors. eta vs tors. theta energy: -6.527
Dist. restrs. and SS energy: 1.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 219
Temperature: 0.900000
Total energy: -326.805816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.805816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.967225 (E_RNA)
where:
Base-Base interactions energy: -221.396
where: short stacking energy: -88.644
Base-Backbone interact. energy: 0.352
local terms energy: -105.922910
where:
bonds (distance) C4'-P energy: -21.788
bonds (distance) P-C4' energy: -21.851
flat angles C4'-P-C4' energy: -21.135
flat angles P-C4'-P energy: -18.495
tors. eta vs tors. theta energy: -22.653
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 219
Temperature: 0.964286
Total energy: -345.905053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.905053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.062397 (E_RNA)
where:
Base-Base interactions energy: -257.349
where: short stacking energy: -102.045
Base-Backbone interact. energy: -0.415
local terms energy: -88.297686
where:
bonds (distance) C4'-P energy: -17.262
bonds (distance) P-C4' energy: -14.481
flat angles C4'-P-C4' energy: -18.350
flat angles P-C4'-P energy: -18.650
tors. eta vs tors. theta energy: -19.554
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 219
Temperature: 1.028571
Total energy: -322.594183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.594183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.769651 (E_RNA)
where:
Base-Base interactions energy: -223.754
where: short stacking energy: -95.558
Base-Backbone interact. energy: -0.920
local terms energy: -98.094921
where:
bonds (distance) C4'-P energy: -18.547
bonds (distance) P-C4' energy: -19.352
flat angles C4'-P-C4' energy: -21.532
flat angles P-C4'-P energy: -14.659
tors. eta vs tors. theta energy: -24.005
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 219
Temperature: 1.092857
Total energy: -286.810591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.810591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.091643 (E_RNA)
where:
Base-Base interactions energy: -205.400
where: short stacking energy: -88.761
Base-Backbone interact. energy: -0.014
local terms energy: -81.677447
where:
bonds (distance) C4'-P energy: -19.330
bonds (distance) P-C4' energy: -17.614
flat angles C4'-P-C4' energy: -19.535
flat angles P-C4'-P energy: -4.978
tors. eta vs tors. theta energy: -20.220
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 219
Temperature: 1.157143
Total energy: -290.604426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.604426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.065474 (E_RNA)
where:
Base-Base interactions energy: -209.889
where: short stacking energy: -87.426
Base-Backbone interact. energy: 0.401
local terms energy: -90.578029
where:
bonds (distance) C4'-P energy: -14.012
bonds (distance) P-C4' energy: -14.613
flat angles C4'-P-C4' energy: -23.910
flat angles P-C4'-P energy: -12.434
tors. eta vs tors. theta energy: -25.609
Dist. restrs. and SS energy: 9.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 219
Temperature: 1.221429
Total energy: -205.119118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.119118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.824647 (E_RNA)
where:
Base-Base interactions energy: -147.598
where: short stacking energy: -61.506
Base-Backbone interact. energy: -0.659
local terms energy: -60.567771
where:
bonds (distance) C4'-P energy: -7.881
bonds (distance) P-C4' energy: -19.026
flat angles C4'-P-C4' energy: -10.917
flat angles P-C4'-P energy: -7.070
tors. eta vs tors. theta energy: -15.674
Dist. restrs. and SS energy: 3.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 219
Temperature: 1.285714
Total energy: -268.490685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.490685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.617211 (E_RNA)
where:
Base-Base interactions energy: -191.758
where: short stacking energy: -65.688
Base-Backbone interact. energy: -1.163
local terms energy: -75.696096
where:
bonds (distance) C4'-P energy: -17.269
bonds (distance) P-C4' energy: -18.062
flat angles C4'-P-C4' energy: -11.980
flat angles P-C4'-P energy: -12.211
tors. eta vs tors. theta energy: -16.174
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 219
Temperature: 1.350000
Total energy: -214.433638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.433638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.155845 (E_RNA)
where:
Base-Base interactions energy: -139.549
where: short stacking energy: -61.825
Base-Backbone interact. energy: -0.794
local terms energy: -81.812421
where:
bonds (distance) C4'-P energy: -18.102
bonds (distance) P-C4' energy: -16.029
flat angles C4'-P-C4' energy: -21.154
flat angles P-C4'-P energy: -11.133
tors. eta vs tors. theta energy: -15.395
Dist. restrs. and SS energy: 7.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 220
Temperature: 0.900000
Total energy: -347.048060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.048060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.092684 (E_RNA)
where:
Base-Base interactions energy: -251.661
where: short stacking energy: -97.526
Base-Backbone interact. energy: 0.508
local terms energy: -95.939367
where:
bonds (distance) C4'-P energy: -18.598
bonds (distance) P-C4' energy: -21.397
flat angles C4'-P-C4' energy: -20.425
flat angles P-C4'-P energy: -12.750
tors. eta vs tors. theta energy: -22.769
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 220
Temperature: 0.964286
Total energy: -324.382750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.382750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.693880 (E_RNA)
where:
Base-Base interactions energy: -224.681
where: short stacking energy: -90.633
Base-Backbone interact. energy: 0.699
local terms energy: -100.711987
where:
bonds (distance) C4'-P energy: -22.190
bonds (distance) P-C4' energy: -21.327
flat angles C4'-P-C4' energy: -19.915
flat angles P-C4'-P energy: -13.389
tors. eta vs tors. theta energy: -23.892
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 220
Temperature: 1.028571
Total energy: -328.987001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.987001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.079010 (E_RNA)
where:
Base-Base interactions energy: -225.932
where: short stacking energy: -92.846
Base-Backbone interact. energy: -1.335
local terms energy: -101.811195
where:
bonds (distance) C4'-P energy: -18.983
bonds (distance) P-C4' energy: -20.824
flat angles C4'-P-C4' energy: -22.619
flat angles P-C4'-P energy: -15.936
tors. eta vs tors. theta energy: -23.449
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 220
Temperature: 1.092857
Total energy: -292.177300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.177300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.177300 (E_RNA)
where:
Base-Base interactions energy: -211.769
where: short stacking energy: -85.279
Base-Backbone interact. energy: -0.071
local terms energy: -80.336711
where:
bonds (distance) C4'-P energy: -14.822
bonds (distance) P-C4' energy: -19.996
flat angles C4'-P-C4' energy: -13.897
flat angles P-C4'-P energy: -9.026
tors. eta vs tors. theta energy: -22.596
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 220
Temperature: 1.157143
Total energy: -284.159656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.159656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.663985 (E_RNA)
where:
Base-Base interactions energy: -209.379
where: short stacking energy: -78.478
Base-Backbone interact. energy: -0.847
local terms energy: -78.438496
where:
bonds (distance) C4'-P energy: -13.501
bonds (distance) P-C4' energy: -18.276
flat angles C4'-P-C4' energy: -20.011
flat angles P-C4'-P energy: -7.733
tors. eta vs tors. theta energy: -18.917
Dist. restrs. and SS energy: 4.504 (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: 220
Temperature: 1.221429
Total energy: -209.372062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.372062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.547632 (E_RNA)
where:
Base-Base interactions energy: -145.115
where: short stacking energy: -57.917
Base-Backbone interact. energy: 0.941
local terms energy: -69.373453
where:
bonds (distance) C4'-P energy: -5.507
bonds (distance) P-C4' energy: -15.728
flat angles C4'-P-C4' energy: -19.542
flat angles P-C4'-P energy: -15.861
tors. eta vs tors. theta energy: -12.734
Dist. restrs. and SS energy: 4.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 220
Temperature: 1.285714
Total energy: -233.768496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.768496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.159123 (E_RNA)
where:
Base-Base interactions energy: -167.728
where: short stacking energy: -61.458
Base-Backbone interact. energy: -1.077
local terms energy: -65.354014
where:
bonds (distance) C4'-P energy: -19.657
bonds (distance) P-C4' energy: -16.797
flat angles C4'-P-C4' energy: -12.123
flat angles P-C4'-P energy: -9.551
tors. eta vs tors. theta energy: -7.226
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 220
Temperature: 1.350000
Total energy: -223.921286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.921286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.343556 (E_RNA)
where:
Base-Base interactions energy: -157.149
where: short stacking energy: -61.964
Base-Backbone interact. energy: 0.005
local terms energy: -71.199938
where:
bonds (distance) C4'-P energy: -15.480
bonds (distance) P-C4' energy: -15.180
flat angles C4'-P-C4' energy: -17.064
flat angles P-C4'-P energy: -12.582
tors. eta vs tors. theta energy: -10.894
Dist. restrs. and SS energy: 4.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 221
Temperature: 0.900000
Total energy: -342.877540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.877540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.065260 (E_RNA)
where:
Base-Base interactions energy: -245.898
where: short stacking energy: -101.471
Base-Backbone interact. energy: -0.064
local terms energy: -97.102893
where:
bonds (distance) C4'-P energy: -20.178
bonds (distance) P-C4' energy: -19.720
flat angles C4'-P-C4' energy: -20.262
flat angles P-C4'-P energy: -14.439
tors. eta vs tors. theta energy: -22.504
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 221
Temperature: 0.964286
Total energy: -329.302325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.302325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.341885 (E_RNA)
where:
Base-Base interactions energy: -235.528
where: short stacking energy: -88.549
Base-Backbone interact. energy: -0.859
local terms energy: -92.954803
where:
bonds (distance) C4'-P energy: -20.207
bonds (distance) P-C4' energy: -20.474
flat angles C4'-P-C4' energy: -18.934
flat angles P-C4'-P energy: -10.016
tors. eta vs tors. theta energy: -23.324
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 221
Temperature: 1.028571
Total energy: -332.315512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.315512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.912223 (E_RNA)
where:
Base-Base interactions energy: -233.311
where: short stacking energy: -99.905
Base-Backbone interact. energy: 0.235
local terms energy: -99.836764
where:
bonds (distance) C4'-P energy: -18.341
bonds (distance) P-C4' energy: -19.812
flat angles C4'-P-C4' energy: -20.749
flat angles P-C4'-P energy: -17.125
tors. eta vs tors. theta energy: -23.810
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 221
Temperature: 1.092857
Total energy: -285.148293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.148293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.638890 (E_RNA)
where:
Base-Base interactions energy: -204.270
where: short stacking energy: -79.925
Base-Backbone interact. energy: -1.103
local terms energy: -88.266416
where:
bonds (distance) C4'-P energy: -18.925
bonds (distance) P-C4' energy: -21.301
flat angles C4'-P-C4' energy: -17.368
flat angles P-C4'-P energy: -13.597
tors. eta vs tors. theta energy: -17.076
Dist. restrs. and SS energy: 8.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 221
Temperature: 1.157143
Total energy: -286.874828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.874828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.315387 (E_RNA)
where:
Base-Base interactions energy: -197.820
where: short stacking energy: -79.251
Base-Backbone interact. energy: -0.022
local terms energy: -89.473024
where:
bonds (distance) C4'-P energy: -17.543
bonds (distance) P-C4' energy: -22.370
flat angles C4'-P-C4' energy: -15.594
flat angles P-C4'-P energy: -14.846
tors. eta vs tors. theta energy: -19.120
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 221
Temperature: 1.221429
Total energy: -250.859416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.859416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.025008 (E_RNA)
where:
Base-Base interactions energy: -171.103
where: short stacking energy: -65.530
Base-Backbone interact. energy: -1.568
local terms energy: -78.354558
where:
bonds (distance) C4'-P energy: -16.904
bonds (distance) P-C4' energy: -19.665
flat angles C4'-P-C4' energy: -18.856
flat angles P-C4'-P energy: -13.428
tors. eta vs tors. theta energy: -9.502
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 221
Temperature: 1.285714
Total energy: -204.819400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.819400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.320456 (E_RNA)
where:
Base-Base interactions energy: -136.024
where: short stacking energy: -61.730
Base-Backbone interact. energy: -0.225
local terms energy: -76.071508
where:
bonds (distance) C4'-P energy: -14.738
bonds (distance) P-C4' energy: -16.987
flat angles C4'-P-C4' energy: -18.475
flat angles P-C4'-P energy: -13.421
tors. eta vs tors. theta energy: -12.451
Dist. restrs. and SS energy: 7.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -228.961371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.961371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.793414 (E_RNA)
where:
Base-Base interactions energy: -147.870
where: short stacking energy: -56.926
Base-Backbone interact. energy: -0.768
local terms energy: -81.155616
where:
bonds (distance) C4'-P energy: -19.722
bonds (distance) P-C4' energy: -21.060
flat angles C4'-P-C4' energy: -20.118
flat angles P-C4'-P energy: -10.565
tors. eta vs tors. theta energy: -9.691
Dist. restrs. and SS energy: 0.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 222
Temperature: 0.900000
Total energy: -343.556317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.556317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.650426 (E_RNA)
where:
Base-Base interactions energy: -242.778
where: short stacking energy: -96.844
Base-Backbone interact. energy: -1.154
local terms energy: -99.718480
where:
bonds (distance) C4'-P energy: -19.877
bonds (distance) P-C4' energy: -16.995
flat angles C4'-P-C4' energy: -20.143
flat angles P-C4'-P energy: -16.269
tors. eta vs tors. theta energy: -26.434
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 222
Temperature: 0.964286
Total energy: -332.519570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.519570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.538118 (E_RNA)
where:
Base-Base interactions energy: -240.965
where: short stacking energy: -81.480
Base-Backbone interact. energy: -0.885
local terms energy: -90.687655
where:
bonds (distance) C4'-P energy: -18.470
bonds (distance) P-C4' energy: -19.064
flat angles C4'-P-C4' energy: -21.167
flat angles P-C4'-P energy: -11.683
tors. eta vs tors. theta energy: -20.304
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 222
Temperature: 1.028571
Total energy: -323.999918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.999918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.367412 (E_RNA)
where:
Base-Base interactions energy: -234.462
where: short stacking energy: -92.176
Base-Backbone interact. energy: 2.515
local terms energy: -92.420222
where:
bonds (distance) C4'-P energy: -18.262
bonds (distance) P-C4' energy: -18.794
flat angles C4'-P-C4' energy: -19.717
flat angles P-C4'-P energy: -14.325
tors. eta vs tors. theta energy: -21.322
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 222
Temperature: 1.092857
Total energy: -281.326838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.326838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.149987 (E_RNA)
where:
Base-Base interactions energy: -213.425
where: short stacking energy: -86.742
Base-Backbone interact. energy: -0.169
local terms energy: -76.555351
where:
bonds (distance) C4'-P energy: -16.285
bonds (distance) P-C4' energy: -13.880
flat angles C4'-P-C4' energy: -19.018
flat angles P-C4'-P energy: -5.299
tors. eta vs tors. theta energy: -22.074
Dist. restrs. and SS energy: 8.823 (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: 6
=====================================
Write number: 222
Temperature: 1.157143
Total energy: -277.264999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.264999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.483527 (E_RNA)
where:
Base-Base interactions energy: -193.261
where: short stacking energy: -77.987
Base-Backbone interact. energy: -0.255
local terms energy: -83.967618
where:
bonds (distance) C4'-P energy: -17.343
bonds (distance) P-C4' energy: -20.870
flat angles C4'-P-C4' energy: -14.893
flat angles P-C4'-P energy: -10.882
tors. eta vs tors. theta energy: -19.980
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 222
Temperature: 1.221429
Total energy: -247.788981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.788981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.281293 (E_RNA)
where:
Base-Base interactions energy: -175.519
where: short stacking energy: -67.398
Base-Backbone interact. energy: -1.176
local terms energy: -71.585884
where:
bonds (distance) C4'-P energy: -12.502
bonds (distance) P-C4' energy: -20.559
flat angles C4'-P-C4' energy: -17.547
flat angles P-C4'-P energy: -8.932
tors. eta vs tors. theta energy: -12.045
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 222
Temperature: 1.285714
Total energy: -205.586885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.586885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.026093 (E_RNA)
where:
Base-Base interactions energy: -144.882
where: short stacking energy: -51.293
Base-Backbone interact. energy: 2.683
local terms energy: -64.827005
where:
bonds (distance) C4'-P energy: -18.705
bonds (distance) P-C4' energy: -14.507
flat angles C4'-P-C4' energy: -14.985
flat angles P-C4'-P energy: -10.690
tors. eta vs tors. theta energy: -5.940
Dist. restrs. and SS energy: 1.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 222
Temperature: 1.350000
Total energy: -191.203392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.203392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.548739 (E_RNA)
where:
Base-Base interactions energy: -126.596
where: short stacking energy: -54.276
Base-Backbone interact. energy: -0.338
local terms energy: -65.614714
where:
bonds (distance) C4'-P energy: -15.662
bonds (distance) P-C4' energy: -14.813
flat angles C4'-P-C4' energy: -14.606
flat angles P-C4'-P energy: -9.376
tors. eta vs tors. theta energy: -11.159
Dist. restrs. and SS energy: 1.345 (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: 223
Temperature: 0.900000
Total energy: -338.083840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.083840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.140995 (E_RNA)
where:
Base-Base interactions energy: -244.015
where: short stacking energy: -96.476
Base-Backbone interact. energy: -0.438
local terms energy: -93.688485
where:
bonds (distance) C4'-P energy: -18.064
bonds (distance) P-C4' energy: -17.757
flat angles C4'-P-C4' energy: -19.114
flat angles P-C4'-P energy: -13.671
tors. eta vs tors. theta energy: -25.082
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 223
Temperature: 0.964286
Total energy: -335.383027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.383027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.445941 (E_RNA)
where:
Base-Base interactions energy: -248.202
where: short stacking energy: -92.874
Base-Backbone interact. energy: -0.833
local terms energy: -86.410943
where:
bonds (distance) C4'-P energy: -14.830
bonds (distance) P-C4' energy: -21.378
flat angles C4'-P-C4' energy: -16.790
flat angles P-C4'-P energy: -10.786
tors. eta vs tors. theta energy: -22.627
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 223
Temperature: 1.028571
Total energy: -332.694134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.694134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.724038 (E_RNA)
where:
Base-Base interactions energy: -247.777
where: short stacking energy: -96.791
Base-Backbone interact. energy: 1.501
local terms energy: -86.447657
where:
bonds (distance) C4'-P energy: -15.410
bonds (distance) P-C4' energy: -10.919
flat angles C4'-P-C4' energy: -24.199
flat angles P-C4'-P energy: -12.783
tors. eta vs tors. theta energy: -23.136
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 223
Temperature: 1.092857
Total energy: -292.363508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.363508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.515140 (E_RNA)
where:
Base-Base interactions energy: -207.598
where: short stacking energy: -82.648
Base-Backbone interact. energy: -0.553
local terms energy: -91.364719
where:
bonds (distance) C4'-P energy: -19.728
bonds (distance) P-C4' energy: -18.837
flat angles C4'-P-C4' energy: -19.637
flat angles P-C4'-P energy: -9.888
tors. eta vs tors. theta energy: -23.275
Dist. restrs. and SS energy: 7.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 223
Temperature: 1.157143
Total energy: -268.523334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.523334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.582418 (E_RNA)
where:
Base-Base interactions energy: -191.199
where: short stacking energy: -68.284
Base-Backbone interact. energy: -1.753
local terms energy: -75.630651
where:
bonds (distance) C4'-P energy: -19.301
bonds (distance) P-C4' energy: -21.102
flat angles C4'-P-C4' energy: -11.323
flat angles P-C4'-P energy: -11.494
tors. eta vs tors. theta energy: -12.411
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 223
Temperature: 1.221429
Total energy: -244.808936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.808936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.863218 (E_RNA)
where:
Base-Base interactions energy: -174.287
where: short stacking energy: -64.256
Base-Backbone interact. energy: 0.874
local terms energy: -71.450183
where:
bonds (distance) C4'-P energy: -18.872
bonds (distance) P-C4' energy: -15.675
flat angles C4'-P-C4' energy: -11.676
flat angles P-C4'-P energy: -4.118
tors. eta vs tors. theta energy: -21.109
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 223
Temperature: 1.285714
Total energy: -205.015311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.015311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.274468 (E_RNA)
where:
Base-Base interactions energy: -155.221
where: short stacking energy: -52.241
Base-Backbone interact. energy: -0.432
local terms energy: -49.621026
where:
bonds (distance) C4'-P energy: -14.001
bonds (distance) P-C4' energy: -12.756
flat angles C4'-P-C4' energy: -9.980
flat angles P-C4'-P energy: -6.404
tors. eta vs tors. theta energy: -6.479
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -187.353224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.353224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.464644 (E_RNA)
where:
Base-Base interactions energy: -132.549
where: short stacking energy: -37.667
Base-Backbone interact. energy: -1.402
local terms energy: -54.513361
where:
bonds (distance) C4'-P energy: -8.791
bonds (distance) P-C4' energy: -16.014
flat angles C4'-P-C4' energy: -12.629
flat angles P-C4'-P energy: -8.460
tors. eta vs tors. theta energy: -8.620
Dist. restrs. and SS energy: 1.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -332.214629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.214629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.254406 (E_RNA)
where:
Base-Base interactions energy: -237.617
where: short stacking energy: -89.128
Base-Backbone interact. energy: -0.346
local terms energy: -94.291430
where:
bonds (distance) C4'-P energy: -18.179
bonds (distance) P-C4' energy: -24.003
flat angles C4'-P-C4' energy: -20.185
flat angles P-C4'-P energy: -10.287
tors. eta vs tors. theta energy: -21.637
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 224
Temperature: 0.964286
Total energy: -335.857890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.857890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.933192 (E_RNA)
where:
Base-Base interactions energy: -237.192
where: short stacking energy: -95.574
Base-Backbone interact. energy: -0.441
local terms energy: -98.300118
where:
bonds (distance) C4'-P energy: -21.894
bonds (distance) P-C4' energy: -18.025
flat angles C4'-P-C4' energy: -20.514
flat angles P-C4'-P energy: -12.752
tors. eta vs tors. theta energy: -25.116
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 224
Temperature: 1.028571
Total energy: -335.749128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.749128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.800355 (E_RNA)
where:
Base-Base interactions energy: -245.210
where: short stacking energy: -94.271
Base-Backbone interact. energy: 0.881
local terms energy: -91.471678
where:
bonds (distance) C4'-P energy: -21.687
bonds (distance) P-C4' energy: -16.728
flat angles C4'-P-C4' energy: -19.123
flat angles P-C4'-P energy: -11.211
tors. eta vs tors. theta energy: -22.722
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 224
Temperature: 1.092857
Total energy: -289.393132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.393132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.103675 (E_RNA)
where:
Base-Base interactions energy: -206.657
where: short stacking energy: -81.554
Base-Backbone interact. energy: -0.622
local terms energy: -89.824744
where:
bonds (distance) C4'-P energy: -22.236
bonds (distance) P-C4' energy: -18.756
flat angles C4'-P-C4' energy: -18.050
flat angles P-C4'-P energy: -8.270
tors. eta vs tors. theta energy: -22.513
Dist. restrs. and SS energy: 7.711 (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: 6
=====================================
Write number: 224
Temperature: 1.157143
Total energy: -266.255068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.255068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.340279 (E_RNA)
where:
Base-Base interactions energy: -188.549
where: short stacking energy: -70.809
Base-Backbone interact. energy: -0.380
local terms energy: -77.411553
where:
bonds (distance) C4'-P energy: -15.560
bonds (distance) P-C4' energy: -22.755
flat angles C4'-P-C4' energy: -14.080
flat angles P-C4'-P energy: -12.002
tors. eta vs tors. theta energy: -13.014
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 224
Temperature: 1.221429
Total energy: -252.555962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.555962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.114513 (E_RNA)
where:
Base-Base interactions energy: -175.413
where: short stacking energy: -63.461
Base-Backbone interact. energy: -1.533
local terms energy: -77.168135
where:
bonds (distance) C4'-P energy: -11.750
bonds (distance) P-C4' energy: -20.266
flat angles C4'-P-C4' energy: -19.024
flat angles P-C4'-P energy: -12.070
tors. eta vs tors. theta energy: -14.057
Dist. restrs. and SS energy: 1.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 224
Temperature: 1.285714
Total energy: -215.035884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.035884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.086944 (E_RNA)
where:
Base-Base interactions energy: -158.799
where: short stacking energy: -57.549
Base-Backbone interact. energy: -0.471
local terms energy: -56.816879
where:
bonds (distance) C4'-P energy: -12.407
bonds (distance) P-C4' energy: -13.550
flat angles C4'-P-C4' energy: -14.757
flat angles P-C4'-P energy: -6.459
tors. eta vs tors. theta energy: -9.644
Dist. restrs. and SS energy: 1.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -214.433268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.433268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.177378 (E_RNA)
where:
Base-Base interactions energy: -156.698
where: short stacking energy: -52.115
Base-Backbone interact. energy: 2.331
local terms energy: -60.809838
where:
bonds (distance) C4'-P energy: -15.510
bonds (distance) P-C4' energy: -13.170
flat angles C4'-P-C4' energy: -16.330
flat angles P-C4'-P energy: -6.244
tors. eta vs tors. theta energy: -9.556
Dist. restrs. and SS energy: 0.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 225
Temperature: 0.900000
Total energy: -340.392847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.392847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.625896 (E_RNA)
where:
Base-Base interactions energy: -252.450
where: short stacking energy: -98.443
Base-Backbone interact. energy: -0.527
local terms energy: -87.648782
where:
bonds (distance) C4'-P energy: -15.605
bonds (distance) P-C4' energy: -18.697
flat angles C4'-P-C4' energy: -19.624
flat angles P-C4'-P energy: -10.787
tors. eta vs tors. theta energy: -22.936
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 225
Temperature: 0.964286
Total energy: -345.915572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.915572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.135562 (E_RNA)
where:
Base-Base interactions energy: -244.975
where: short stacking energy: -93.461
Base-Backbone interact. energy: -0.557
local terms energy: -100.604398
where:
bonds (distance) C4'-P energy: -19.277
bonds (distance) P-C4' energy: -18.195
flat angles C4'-P-C4' energy: -23.005
flat angles P-C4'-P energy: -14.422
tors. eta vs tors. theta energy: -25.706
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 225
Temperature: 1.028571
Total energy: -322.608488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.608488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.619102 (E_RNA)
where:
Base-Base interactions energy: -228.055
where: short stacking energy: -93.001
Base-Backbone interact. energy: 0.922
local terms energy: -95.486178
where:
bonds (distance) C4'-P energy: -20.054
bonds (distance) P-C4' energy: -19.549
flat angles C4'-P-C4' energy: -19.497
flat angles P-C4'-P energy: -16.716
tors. eta vs tors. theta energy: -19.670
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 225
Temperature: 1.092857
Total energy: -282.568181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.568181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.789480 (E_RNA)
where:
Base-Base interactions energy: -207.924
where: short stacking energy: -87.968
Base-Backbone interact. energy: -0.489
local terms energy: -74.376141
where:
bonds (distance) C4'-P energy: -21.194
bonds (distance) P-C4' energy: -13.962
flat angles C4'-P-C4' energy: -10.197
flat angles P-C4'-P energy: -14.633
tors. eta vs tors. theta energy: -14.389
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 225
Temperature: 1.157143
Total energy: -285.033373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.033373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.581081 (E_RNA)
where:
Base-Base interactions energy: -209.932
where: short stacking energy: -79.550
Base-Backbone interact. energy: 0.471
local terms energy: -84.120402
where:
bonds (distance) C4'-P energy: -13.116
bonds (distance) P-C4' energy: -21.737
flat angles C4'-P-C4' energy: -22.456
flat angles P-C4'-P energy: -6.754
tors. eta vs tors. theta energy: -20.058
Dist. restrs. and SS energy: 8.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 225
Temperature: 1.221429
Total energy: -228.798515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.798515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.447075 (E_RNA)
where:
Base-Base interactions energy: -170.202
where: short stacking energy: -53.124
Base-Backbone interact. energy: -0.713
local terms energy: -58.532678
where:
bonds (distance) C4'-P energy: -21.442
bonds (distance) P-C4' energy: -15.139
flat angles C4'-P-C4' energy: -16.092
flat angles P-C4'-P energy: 2.433
tors. eta vs tors. theta energy: -8.293
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 225
Temperature: 1.285714
Total energy: -229.256353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.256353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.596705 (E_RNA)
where:
Base-Base interactions energy: -153.816
where: short stacking energy: -64.493
Base-Backbone interact. energy: -0.094
local terms energy: -75.687261
where:
bonds (distance) C4'-P energy: -21.646
bonds (distance) P-C4' energy: -19.320
flat angles C4'-P-C4' energy: -7.702
flat angles P-C4'-P energy: -10.264
tors. eta vs tors. theta energy: -16.756
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 225
Temperature: 1.350000
Total energy: -197.650652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.650652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.109587 (E_RNA)
where:
Base-Base interactions energy: -136.200
where: short stacking energy: -42.416
Base-Backbone interact. energy: -0.955
local terms energy: -63.954829
where:
bonds (distance) C4'-P energy: -14.002
bonds (distance) P-C4' energy: -13.684
flat angles C4'-P-C4' energy: -13.846
flat angles P-C4'-P energy: -13.401
tors. eta vs tors. theta energy: -9.022
Dist. restrs. and SS energy: 3.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -346.636387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.636387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.717042 (E_RNA)
where:
Base-Base interactions energy: -254.922
where: short stacking energy: -92.138
Base-Backbone interact. energy: 0.386
local terms energy: -92.181169
where:
bonds (distance) C4'-P energy: -18.228
bonds (distance) P-C4' energy: -16.237
flat angles C4'-P-C4' energy: -21.274
flat angles P-C4'-P energy: -14.219
tors. eta vs tors. theta energy: -22.222
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 226
Temperature: 0.964286
Total energy: -333.351021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.351021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.507757 (E_RNA)
where:
Base-Base interactions energy: -238.305
where: short stacking energy: -90.676
Base-Backbone interact. energy: 1.283
local terms energy: -96.486379
where:
bonds (distance) C4'-P energy: -13.638
bonds (distance) P-C4' energy: -19.840
flat angles C4'-P-C4' energy: -22.693
flat angles P-C4'-P energy: -18.653
tors. eta vs tors. theta energy: -21.663
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 226
Temperature: 1.028571
Total energy: -327.539601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.539601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.695060 (E_RNA)
where:
Base-Base interactions energy: -237.206
where: short stacking energy: -90.896
Base-Backbone interact. energy: -0.346
local terms energy: -90.142488
where:
bonds (distance) C4'-P energy: -19.383
bonds (distance) P-C4' energy: -18.544
flat angles C4'-P-C4' energy: -22.116
flat angles P-C4'-P energy: -9.946
tors. eta vs tors. theta energy: -20.153
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 226
Temperature: 1.092857
Total energy: -276.944748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.944748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.015994 (E_RNA)
where:
Base-Base interactions energy: -202.230
where: short stacking energy: -80.841
Base-Backbone interact. energy: -0.033
local terms energy: -74.753177
where:
bonds (distance) C4'-P energy: -15.981
bonds (distance) P-C4' energy: -12.811
flat angles C4'-P-C4' energy: -15.845
flat angles P-C4'-P energy: -13.275
tors. eta vs tors. theta energy: -16.842
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 226
Temperature: 1.157143
Total energy: -247.810375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.810375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.372162 (E_RNA)
where:
Base-Base interactions energy: -179.281
where: short stacking energy: -62.584
Base-Backbone interact. energy: -0.809
local terms energy: -69.282311
where:
bonds (distance) C4'-P energy: -13.439
bonds (distance) P-C4' energy: -10.314
flat angles C4'-P-C4' energy: -18.851
flat angles P-C4'-P energy: -13.331
tors. eta vs tors. theta energy: -13.347
Dist. restrs. and SS energy: 1.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 226
Temperature: 1.221429
Total energy: -257.492834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.492834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.750031 (E_RNA)
where:
Base-Base interactions energy: -188.173
where: short stacking energy: -71.298
Base-Backbone interact. energy: -0.847
local terms energy: -75.730041
where:
bonds (distance) C4'-P energy: -14.793
bonds (distance) P-C4' energy: -14.230
flat angles C4'-P-C4' energy: -14.572
flat angles P-C4'-P energy: -11.899
tors. eta vs tors. theta energy: -20.235
Dist. restrs. and SS energy: 7.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 226
Temperature: 1.285714
Total energy: -235.481870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.481870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.345837 (E_RNA)
where:
Base-Base interactions energy: -164.732
where: short stacking energy: -55.847
Base-Backbone interact. energy: -1.714
local terms energy: -69.900442
where:
bonds (distance) C4'-P energy: -11.712
bonds (distance) P-C4' energy: -15.212
flat angles C4'-P-C4' energy: -14.729
flat angles P-C4'-P energy: -14.650
tors. eta vs tors. theta energy: -13.597
Dist. restrs. and SS energy: 0.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 226
Temperature: 1.350000
Total energy: -205.218779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.218779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.146919 (E_RNA)
where:
Base-Base interactions energy: -144.473
where: short stacking energy: -54.473
Base-Backbone interact. energy: -0.913
local terms energy: -62.760976
where:
bonds (distance) C4'-P energy: -18.005
bonds (distance) P-C4' energy: -16.767
flat angles C4'-P-C4' energy: -11.793
flat angles P-C4'-P energy: -5.398
tors. eta vs tors. theta energy: -10.798
Dist. restrs. and SS energy: 2.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 227
Temperature: 0.900000
Total energy: -342.103602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.103602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.137917 (E_RNA)
where:
Base-Base interactions energy: -249.861
where: short stacking energy: -95.458
Base-Backbone interact. energy: -0.474
local terms energy: -91.803550
where:
bonds (distance) C4'-P energy: -19.711
bonds (distance) P-C4' energy: -17.903
flat angles C4'-P-C4' energy: -21.601
flat angles P-C4'-P energy: -12.262
tors. eta vs tors. theta energy: -20.327
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 227
Temperature: 0.964286
Total energy: -344.827004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.827004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.852105 (E_RNA)
where:
Base-Base interactions energy: -255.874
where: short stacking energy: -99.123
Base-Backbone interact. energy: 1.348
local terms energy: -90.325451
where:
bonds (distance) C4'-P energy: -19.437
bonds (distance) P-C4' energy: -14.439
flat angles C4'-P-C4' energy: -21.934
flat angles P-C4'-P energy: -10.096
tors. eta vs tors. theta energy: -24.421
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 227
Temperature: 1.028571
Total energy: -319.029736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.029736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.156778 (E_RNA)
where:
Base-Base interactions energy: -234.443
where: short stacking energy: -96.999
Base-Backbone interact. energy: -1.444
local terms energy: -83.269452
where:
bonds (distance) C4'-P energy: -16.164
bonds (distance) P-C4' energy: -18.494
flat angles C4'-P-C4' energy: -17.765
flat angles P-C4'-P energy: -8.625
tors. eta vs tors. theta energy: -22.221
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 227
Temperature: 1.092857
Total energy: -279.377860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.377860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.583029 (E_RNA)
where:
Base-Base interactions energy: -197.610
where: short stacking energy: -73.541
Base-Backbone interact. energy: -0.515
local terms energy: -81.458192
where:
bonds (distance) C4'-P energy: -16.540
bonds (distance) P-C4' energy: -18.139
flat angles C4'-P-C4' energy: -19.440
flat angles P-C4'-P energy: -10.760
tors. eta vs tors. theta energy: -16.579
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 227
Temperature: 1.157143
Total energy: -240.212343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.212343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.738845 (E_RNA)
where:
Base-Base interactions energy: -163.270
where: short stacking energy: -67.350
Base-Backbone interact. energy: -1.407
local terms energy: -77.061813
where:
bonds (distance) C4'-P energy: -21.132
bonds (distance) P-C4' energy: -15.716
flat angles C4'-P-C4' energy: -17.421
flat angles P-C4'-P energy: -7.380
tors. eta vs tors. theta energy: -15.413
Dist. restrs. and SS energy: 1.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 227
Temperature: 1.221429
Total energy: -262.681652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.681652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.316852 (E_RNA)
where:
Base-Base interactions energy: -192.227
where: short stacking energy: -71.077
Base-Backbone interact. energy: -0.142
local terms energy: -77.947753
where:
bonds (distance) C4'-P energy: -15.707
bonds (distance) P-C4' energy: -11.970
flat angles C4'-P-C4' energy: -21.140
flat angles P-C4'-P energy: -11.807
tors. eta vs tors. theta energy: -17.323
Dist. restrs. and SS energy: 7.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 227
Temperature: 1.285714
Total energy: -246.796019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.796019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.332445 (E_RNA)
where:
Base-Base interactions energy: -166.762
where: short stacking energy: -66.038
Base-Backbone interact. energy: -1.164
local terms energy: -79.406346
where:
bonds (distance) C4'-P energy: -20.381
bonds (distance) P-C4' energy: -19.524
flat angles C4'-P-C4' energy: -15.109
flat angles P-C4'-P energy: -12.936
tors. eta vs tors. theta energy: -11.456
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 227
Temperature: 1.350000
Total energy: -197.211388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.211388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.759841 (E_RNA)
where:
Base-Base interactions energy: -134.176
where: short stacking energy: -55.062
Base-Backbone interact. energy: 1.493
local terms energy: -69.077291
where:
bonds (distance) C4'-P energy: -19.305
bonds (distance) P-C4' energy: -15.312
flat angles C4'-P-C4' energy: -14.474
flat angles P-C4'-P energy: -11.916
tors. eta vs tors. theta energy: -8.071
Dist. restrs. and SS energy: 4.548 (S_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: 228
Temperature: 0.900000
Total energy: -347.513913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.513913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.558433 (E_RNA)
where:
Base-Base interactions energy: -254.463
where: short stacking energy: -99.170
Base-Backbone interact. energy: 0.196
local terms energy: -93.291037
where:
bonds (distance) C4'-P energy: -19.571
bonds (distance) P-C4' energy: -12.868
flat angles C4'-P-C4' energy: -22.132
flat angles P-C4'-P energy: -14.699
tors. eta vs tors. theta energy: -24.022
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 228
Temperature: 0.964286
Total energy: -338.086225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.086225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.258528 (E_RNA)
where:
Base-Base interactions energy: -247.820
where: short stacking energy: -92.996
Base-Backbone interact. energy: -1.030
local terms energy: -89.408272
where:
bonds (distance) C4'-P energy: -21.825
bonds (distance) P-C4' energy: -14.467
flat angles C4'-P-C4' energy: -20.884
flat angles P-C4'-P energy: -11.360
tors. eta vs tors. theta energy: -20.872
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 228
Temperature: 1.028571
Total energy: -321.109342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.109342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.325141 (E_RNA)
where:
Base-Base interactions energy: -231.752
where: short stacking energy: -91.516
Base-Backbone interact. energy: -0.131
local terms energy: -89.442175
where:
bonds (distance) C4'-P energy: -14.719
bonds (distance) P-C4' energy: -15.934
flat angles C4'-P-C4' energy: -17.674
flat angles P-C4'-P energy: -14.393
tors. eta vs tors. theta energy: -26.722
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 228
Temperature: 1.092857
Total energy: -272.522426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.522426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.615704 (E_RNA)
where:
Base-Base interactions energy: -190.818
where: short stacking energy: -71.170
Base-Backbone interact. energy: -0.750
local terms energy: -81.047832
where:
bonds (distance) C4'-P energy: -13.823
bonds (distance) P-C4' energy: -18.381
flat angles C4'-P-C4' energy: -16.988
flat angles P-C4'-P energy: -15.472
tors. eta vs tors. theta energy: -16.384
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 228
Temperature: 1.157143
Total energy: -276.987727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.987727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.976408 (E_RNA)
where:
Base-Base interactions energy: -194.467
where: short stacking energy: -66.189
Base-Backbone interact. energy: 0.820
local terms energy: -90.329027
where:
bonds (distance) C4'-P energy: -16.950
bonds (distance) P-C4' energy: -21.624
flat angles C4'-P-C4' energy: -18.404
flat angles P-C4'-P energy: -14.801
tors. eta vs tors. theta energy: -18.551
Dist. restrs. and SS energy: 6.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 228
Temperature: 1.221429
Total energy: -270.445262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.445262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.572441 (E_RNA)
where:
Base-Base interactions energy: -193.606
where: short stacking energy: -77.626
Base-Backbone interact. energy: -0.731
local terms energy: -77.235490
where:
bonds (distance) C4'-P energy: -17.870
bonds (distance) P-C4' energy: -13.617
flat angles C4'-P-C4' energy: -16.932
flat angles P-C4'-P energy: -9.261
tors. eta vs tors. theta energy: -19.556
Dist. restrs. and SS energy: 1.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 228
Temperature: 1.285714
Total energy: -242.471401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.471401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.711427 (E_RNA)
where:
Base-Base interactions energy: -168.438
where: short stacking energy: -57.620
Base-Backbone interact. energy: -0.709
local terms energy: -73.564397
where:
bonds (distance) C4'-P energy: -16.313
bonds (distance) P-C4' energy: -18.482
flat angles C4'-P-C4' energy: -16.160
flat angles P-C4'-P energy: -7.827
tors. eta vs tors. theta energy: -14.782
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -218.836487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.836487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.097484 (E_RNA)
where:
Base-Base interactions energy: -150.991
where: short stacking energy: -60.436
Base-Backbone interact. energy: -0.150
local terms energy: -69.957110
where:
bonds (distance) C4'-P energy: -10.592
bonds (distance) P-C4' energy: -21.426
flat angles C4'-P-C4' energy: -13.057
flat angles P-C4'-P energy: -14.524
tors. eta vs tors. theta energy: -10.357
Dist. restrs. and SS energy: 2.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 229
Temperature: 0.900000
Total energy: -351.302090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.302090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.420724 (E_RNA)
where:
Base-Base interactions energy: -247.834
where: short stacking energy: -100.802
Base-Backbone interact. energy: 1.084
local terms energy: -104.670449
where:
bonds (distance) C4'-P energy: -20.646
bonds (distance) P-C4' energy: -20.584
flat angles C4'-P-C4' energy: -21.849
flat angles P-C4'-P energy: -16.196
tors. eta vs tors. theta energy: -25.396
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 229
Temperature: 0.964286
Total energy: -317.043795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.043795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.049618 (E_RNA)
where:
Base-Base interactions energy: -230.082
where: short stacking energy: -90.771
Base-Backbone interact. energy: 0.030
local terms energy: -86.997498
where:
bonds (distance) C4'-P energy: -15.207
bonds (distance) P-C4' energy: -19.033
flat angles C4'-P-C4' energy: -20.768
flat angles P-C4'-P energy: -11.242
tors. eta vs tors. theta energy: -20.748
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 229
Temperature: 1.028571
Total energy: -325.498589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.498589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.515191 (E_RNA)
where:
Base-Base interactions energy: -231.562
where: short stacking energy: -95.245
Base-Backbone interact. energy: -0.361
local terms energy: -93.592373
where:
bonds (distance) C4'-P energy: -18.983
bonds (distance) P-C4' energy: -21.467
flat angles C4'-P-C4' energy: -18.131
flat angles P-C4'-P energy: -9.334
tors. eta vs tors. theta energy: -25.676
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 229
Temperature: 1.092857
Total energy: -283.367942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.367942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.904759 (E_RNA)
where:
Base-Base interactions energy: -199.334
where: short stacking energy: -72.649
Base-Backbone interact. energy: -0.720
local terms energy: -90.851383
where:
bonds (distance) C4'-P energy: -20.403
bonds (distance) P-C4' energy: -20.499
flat angles C4'-P-C4' energy: -20.689
flat angles P-C4'-P energy: -7.844
tors. eta vs tors. theta energy: -21.416
Dist. restrs. and SS energy: 7.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 229
Temperature: 1.157143
Total energy: -266.309279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.309279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.367097 (E_RNA)
where:
Base-Base interactions energy: -198.448
where: short stacking energy: -73.160
Base-Backbone interact. energy: -0.709
local terms energy: -67.210280
where:
bonds (distance) C4'-P energy: -17.295
bonds (distance) P-C4' energy: -10.780
flat angles C4'-P-C4' energy: -19.991
flat angles P-C4'-P energy: -7.838
tors. eta vs tors. theta energy: -11.307
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 229
Temperature: 1.221429
Total energy: -244.663010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.663010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.974932 (E_RNA)
where:
Base-Base interactions energy: -175.822
where: short stacking energy: -60.386
Base-Backbone interact. energy: -0.216
local terms energy: -68.937369
where:
bonds (distance) C4'-P energy: -11.514
bonds (distance) P-C4' energy: -18.650
flat angles C4'-P-C4' energy: -16.674
flat angles P-C4'-P energy: -8.963
tors. eta vs tors. theta energy: -13.136
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 229
Temperature: 1.285714
Total energy: -227.792043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.792043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.325874 (E_RNA)
where:
Base-Base interactions energy: -156.589
where: short stacking energy: -69.813
Base-Backbone interact. energy: -1.109
local terms energy: -72.627096
where:
bonds (distance) C4'-P energy: -16.921
bonds (distance) P-C4' energy: -20.433
flat angles C4'-P-C4' energy: -14.976
flat angles P-C4'-P energy: -4.101
tors. eta vs tors. theta energy: -16.195
Dist. restrs. and SS energy: 2.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -201.151178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.151178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.410336 (E_RNA)
where:
Base-Base interactions energy: -142.808
where: short stacking energy: -41.358
Base-Backbone interact. energy: -0.884
local terms energy: -59.718341
where:
bonds (distance) C4'-P energy: -12.695
bonds (distance) P-C4' energy: -19.551
flat angles C4'-P-C4' energy: -12.010
flat angles P-C4'-P energy: -8.118
tors. eta vs tors. theta energy: -7.344
Dist. restrs. and SS energy: 2.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 230
Temperature: 0.900000
Total energy: -354.032653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.032653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.139190 (E_RNA)
where:
Base-Base interactions energy: -253.735
where: short stacking energy: -105.210
Base-Backbone interact. energy: -0.300
local terms energy: -100.104650
where:
bonds (distance) C4'-P energy: -19.666
bonds (distance) P-C4' energy: -15.807
flat angles C4'-P-C4' energy: -20.597
flat angles P-C4'-P energy: -17.838
tors. eta vs tors. theta energy: -26.197
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 230
Temperature: 0.964286
Total energy: -323.973394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.973394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.026363 (E_RNA)
where:
Base-Base interactions energy: -238.431
where: short stacking energy: -89.113
Base-Backbone interact. energy: 0.754
local terms energy: -86.349380
where:
bonds (distance) C4'-P energy: -15.802
bonds (distance) P-C4' energy: -19.608
flat angles C4'-P-C4' energy: -18.275
flat angles P-C4'-P energy: -9.588
tors. eta vs tors. theta energy: -23.077
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 230
Temperature: 1.028571
Total energy: -326.733752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.733752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.849817 (E_RNA)
where:
Base-Base interactions energy: -229.925
where: short stacking energy: -92.635
Base-Backbone interact. energy: -0.270
local terms energy: -96.654725
where:
bonds (distance) C4'-P energy: -16.951
bonds (distance) P-C4' energy: -21.268
flat angles C4'-P-C4' energy: -21.930
flat angles P-C4'-P energy: -11.771
tors. eta vs tors. theta energy: -24.735
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 230
Temperature: 1.092857
Total energy: -294.333928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.333928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.160108 (E_RNA)
where:
Base-Base interactions energy: -213.267
where: short stacking energy: -80.811
Base-Backbone interact. energy: -0.505
local terms energy: -86.387747
where:
bonds (distance) C4'-P energy: -18.734
bonds (distance) P-C4' energy: -19.707
flat angles C4'-P-C4' energy: -17.649
flat angles P-C4'-P energy: -10.694
tors. eta vs tors. theta energy: -19.603
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: 5, replica: 6
=====================================
Write number: 230
Temperature: 1.157143
Total energy: -256.445999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.445999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.006016 (E_RNA)
where:
Base-Base interactions energy: -174.482
where: short stacking energy: -69.602
Base-Backbone interact. energy: -0.571
local terms energy: -81.953285
where:
bonds (distance) C4'-P energy: -21.480
bonds (distance) P-C4' energy: -11.304
flat angles C4'-P-C4' energy: -18.426
flat angles P-C4'-P energy: -15.028
tors. eta vs tors. theta energy: -15.716
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 230
Temperature: 1.221429
Total energy: -248.454475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.454475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.650657 (E_RNA)
where:
Base-Base interactions energy: -163.560
where: short stacking energy: -63.431
Base-Backbone interact. energy: -0.726
local terms energy: -87.364767
where:
bonds (distance) C4'-P energy: -19.890
bonds (distance) P-C4' energy: -14.349
flat angles C4'-P-C4' energy: -19.135
flat angles P-C4'-P energy: -15.709
tors. eta vs tors. theta energy: -18.283
Dist. restrs. and SS energy: 3.196 (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: 3
=====================================
Write number: 230
Temperature: 1.285714
Total energy: -219.175610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.175610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.977710 (E_RNA)
where:
Base-Base interactions energy: -152.342
where: short stacking energy: -53.993
Base-Backbone interact. energy: 0.990
local terms energy: -69.625834
where:
bonds (distance) C4'-P energy: -16.299
bonds (distance) P-C4' energy: -20.266
flat angles C4'-P-C4' energy: -17.836
flat angles P-C4'-P energy: -2.574
tors. eta vs tors. theta energy: -12.650
Dist. restrs. and SS energy: 1.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -236.304526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.304526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.555127 (E_RNA)
where:
Base-Base interactions energy: -158.301
where: short stacking energy: -73.315
Base-Backbone interact. energy: -0.970
local terms energy: -84.284163
where:
bonds (distance) C4'-P energy: -19.712
bonds (distance) P-C4' energy: -21.214
flat angles C4'-P-C4' energy: -17.774
flat angles P-C4'-P energy: -7.439
tors. eta vs tors. theta energy: -18.146
Dist. restrs. and SS energy: 7.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 231
Temperature: 0.900000
Total energy: -349.237956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.237956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.331870 (E_RNA)
where:
Base-Base interactions energy: -247.308
where: short stacking energy: -100.847
Base-Backbone interact. energy: -0.571
local terms energy: -101.453471
where:
bonds (distance) C4'-P energy: -18.755
bonds (distance) P-C4' energy: -20.616
flat angles C4'-P-C4' energy: -21.416
flat angles P-C4'-P energy: -12.837
tors. eta vs tors. theta energy: -27.830
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 231
Temperature: 0.964286
Total energy: -324.400553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.400553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.550806 (E_RNA)
where:
Base-Base interactions energy: -237.496
where: short stacking energy: -98.261
Base-Backbone interact. energy: -0.364
local terms energy: -86.690030
where:
bonds (distance) C4'-P energy: -18.040
bonds (distance) P-C4' energy: -11.784
flat angles C4'-P-C4' energy: -17.338
flat angles P-C4'-P energy: -14.971
tors. eta vs tors. theta energy: -24.558
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 231
Temperature: 1.028571
Total energy: -315.346134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.346134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.549371 (E_RNA)
where:
Base-Base interactions energy: -234.224
where: short stacking energy: -88.972
Base-Backbone interact. energy: -0.355
local terms energy: -80.970851
where:
bonds (distance) C4'-P energy: -19.300
bonds (distance) P-C4' energy: -17.584
flat angles C4'-P-C4' energy: -15.970
flat angles P-C4'-P energy: -7.488
tors. eta vs tors. theta energy: -20.629
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 231
Temperature: 1.092857
Total energy: -273.453677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.453677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.626067 (E_RNA)
where:
Base-Base interactions energy: -203.057
where: short stacking energy: -76.495
Base-Backbone interact. energy: -0.847
local terms energy: -69.722294
where:
bonds (distance) C4'-P energy: -13.013
bonds (distance) P-C4' energy: -14.773
flat angles C4'-P-C4' energy: -17.422
flat angles P-C4'-P energy: -10.715
tors. eta vs tors. theta energy: -13.800
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 231
Temperature: 1.157143
Total energy: -276.139635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.139635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.606928 (E_RNA)
where:
Base-Base interactions energy: -201.078
where: short stacking energy: -72.835
Base-Backbone interact. energy: -0.637
local terms energy: -79.892281
where:
bonds (distance) C4'-P energy: -11.743
bonds (distance) P-C4' energy: -15.198
flat angles C4'-P-C4' energy: -19.736
flat angles P-C4'-P energy: -11.873
tors. eta vs tors. theta energy: -21.342
Dist. restrs. and SS energy: 5.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 231
Temperature: 1.221429
Total energy: -249.696734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.696734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.044241 (E_RNA)
where:
Base-Base interactions energy: -163.445
where: short stacking energy: -59.290
Base-Backbone interact. energy: -0.167
local terms energy: -86.432419
where:
bonds (distance) C4'-P energy: -20.588
bonds (distance) P-C4' energy: -17.445
flat angles C4'-P-C4' energy: -15.889
flat angles P-C4'-P energy: -13.117
tors. eta vs tors. theta energy: -19.394
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 231
Temperature: 1.285714
Total energy: -217.103452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.103452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.568639 (E_RNA)
where:
Base-Base interactions energy: -155.914
where: short stacking energy: -66.663
Base-Backbone interact. energy: -0.184
local terms energy: -64.470664
where:
bonds (distance) C4'-P energy: -12.808
bonds (distance) P-C4' energy: -16.483
flat angles C4'-P-C4' energy: -14.944
flat angles P-C4'-P energy: -6.007
tors. eta vs tors. theta energy: -14.228
Dist. restrs. and SS energy: 3.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -208.330619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.330619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.076316 (E_RNA)
where:
Base-Base interactions energy: -137.999
where: short stacking energy: -52.313
Base-Backbone interact. energy: -0.682
local terms energy: -72.395611
where:
bonds (distance) C4'-P energy: -19.603
bonds (distance) P-C4' energy: -14.265
flat angles C4'-P-C4' energy: -10.800
flat angles P-C4'-P energy: -13.626
tors. eta vs tors. theta energy: -14.101
Dist. restrs. and SS energy: 2.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -334.530107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.530107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.609386 (E_RNA)
where:
Base-Base interactions energy: -241.748
where: short stacking energy: -101.283
Base-Backbone interact. energy: -0.334
local terms energy: -92.527050
where:
bonds (distance) C4'-P energy: -12.264
bonds (distance) P-C4' energy: -20.859
flat angles C4'-P-C4' energy: -18.211
flat angles P-C4'-P energy: -16.655
tors. eta vs tors. theta energy: -24.539
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 232
Temperature: 0.964286
Total energy: -345.223687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.223687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.310269 (E_RNA)
where:
Base-Base interactions energy: -249.303
where: short stacking energy: -103.846
Base-Backbone interact. energy: 2.047
local terms energy: -98.054752
where:
bonds (distance) C4'-P energy: -18.242
bonds (distance) P-C4' energy: -15.123
flat angles C4'-P-C4' energy: -23.473
flat angles P-C4'-P energy: -13.814
tors. eta vs tors. theta energy: -27.402
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 232
Temperature: 1.028571
Total energy: -318.894571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.894571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.275112 (E_RNA)
where:
Base-Base interactions energy: -225.735
where: short stacking energy: -85.818
Base-Backbone interact. energy: 0.356
local terms energy: -93.896098
where:
bonds (distance) C4'-P energy: -18.533
bonds (distance) P-C4' energy: -19.639
flat angles C4'-P-C4' energy: -21.282
flat angles P-C4'-P energy: -13.144
tors. eta vs tors. theta energy: -21.298
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 232
Temperature: 1.092857
Total energy: -284.838139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.838139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.985706 (E_RNA)
where:
Base-Base interactions energy: -212.547
where: short stacking energy: -86.297
Base-Backbone interact. energy: -0.431
local terms energy: -72.008072
where:
bonds (distance) C4'-P energy: -17.119
bonds (distance) P-C4' energy: -18.343
flat angles C4'-P-C4' energy: -12.553
flat angles P-C4'-P energy: -6.655
tors. eta vs tors. theta energy: -17.339
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 232
Temperature: 1.157143
Total energy: -294.152140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.152140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.982457 (E_RNA)
where:
Base-Base interactions energy: -205.665
where: short stacking energy: -88.568
Base-Backbone interact. energy: -0.849
local terms energy: -93.468622
where:
bonds (distance) C4'-P energy: -15.518
bonds (distance) P-C4' energy: -18.809
flat angles C4'-P-C4' energy: -19.729
flat angles P-C4'-P energy: -15.444
tors. eta vs tors. theta energy: -23.968
Dist. restrs. and SS energy: 5.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 232
Temperature: 1.221429
Total energy: -233.460290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.460290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.656962 (E_RNA)
where:
Base-Base interactions energy: -165.314
where: short stacking energy: -60.043
Base-Backbone interact. energy: -0.634
local terms energy: -67.708553
where:
bonds (distance) C4'-P energy: -15.046
bonds (distance) P-C4' energy: -17.238
flat angles C4'-P-C4' energy: -10.744
flat angles P-C4'-P energy: -12.331
tors. eta vs tors. theta energy: -12.351
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 232
Temperature: 1.285714
Total energy: -236.795873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.795873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.100739 (E_RNA)
where:
Base-Base interactions energy: -160.829
where: short stacking energy: -63.527
Base-Backbone interact. energy: -1.018
local terms energy: -76.253558
where:
bonds (distance) C4'-P energy: -11.688
bonds (distance) P-C4' energy: -18.337
flat angles C4'-P-C4' energy: -16.977
flat angles P-C4'-P energy: -10.626
tors. eta vs tors. theta energy: -18.626
Dist. restrs. and SS energy: 1.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -205.024596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.024596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.355639 (E_RNA)
where:
Base-Base interactions energy: -154.383
where: short stacking energy: -56.215
Base-Backbone interact. energy: -0.091
local terms energy: -53.881090
where:
bonds (distance) C4'-P energy: -14.988
bonds (distance) P-C4' energy: -10.759
flat angles C4'-P-C4' energy: -12.585
flat angles P-C4'-P energy: -5.349
tors. eta vs tors. theta energy: -10.201
Dist. restrs. and SS energy: 3.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -320.275641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.275641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.347118 (E_RNA)
where:
Base-Base interactions energy: -235.622
where: short stacking energy: -91.698
Base-Backbone interact. energy: -0.860
local terms energy: -83.865767
where:
bonds (distance) C4'-P energy: -16.195
bonds (distance) P-C4' energy: -18.076
flat angles C4'-P-C4' energy: -16.138
flat angles P-C4'-P energy: -13.673
tors. eta vs tors. theta energy: -19.784
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 233
Temperature: 0.964286
Total energy: -325.939787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.939787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.142904 (E_RNA)
where:
Base-Base interactions energy: -233.872
where: short stacking energy: -91.098
Base-Backbone interact. energy: 0.975
local terms energy: -93.246232
where:
bonds (distance) C4'-P energy: -19.276
bonds (distance) P-C4' energy: -22.338
flat angles C4'-P-C4' energy: -19.639
flat angles P-C4'-P energy: -9.116
tors. eta vs tors. theta energy: -22.876
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 233
Temperature: 1.028571
Total energy: -339.687521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.687521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.785966 (E_RNA)
where:
Base-Base interactions energy: -244.086
where: short stacking energy: -100.896
Base-Backbone interact. energy: 1.988
local terms energy: -97.687649
where:
bonds (distance) C4'-P energy: -17.456
bonds (distance) P-C4' energy: -17.869
flat angles C4'-P-C4' energy: -22.454
flat angles P-C4'-P energy: -13.474
tors. eta vs tors. theta energy: -26.435
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 233
Temperature: 1.092857
Total energy: -299.750020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.750020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.843194 (E_RNA)
where:
Base-Base interactions energy: -210.996
where: short stacking energy: -82.317
Base-Backbone interact. energy: -0.495
local terms energy: -96.352095
where:
bonds (distance) C4'-P energy: -21.172
bonds (distance) P-C4' energy: -20.720
flat angles C4'-P-C4' energy: -16.009
flat angles P-C4'-P energy: -13.320
tors. eta vs tors. theta energy: -25.130
Dist. restrs. and SS energy: 8.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 233
Temperature: 1.157143
Total energy: -289.152772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.152772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.408351 (E_RNA)
where:
Base-Base interactions energy: -207.040
where: short stacking energy: -79.471
Base-Backbone interact. energy: -0.149
local terms energy: -82.219580
where:
bonds (distance) C4'-P energy: -17.730
bonds (distance) P-C4' energy: -17.245
flat angles C4'-P-C4' energy: -19.324
flat angles P-C4'-P energy: -10.070
tors. eta vs tors. theta energy: -17.851
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 233
Temperature: 1.221429
Total energy: -233.775233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.775233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.012358 (E_RNA)
where:
Base-Base interactions energy: -157.767
where: short stacking energy: -55.864
Base-Backbone interact. energy: 1.196
local terms energy: -78.441097
where:
bonds (distance) C4'-P energy: -14.258
bonds (distance) P-C4' energy: -19.495
flat angles C4'-P-C4' energy: -15.898
flat angles P-C4'-P energy: -13.758
tors. eta vs tors. theta energy: -15.032
Dist. restrs. and SS energy: 1.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 233
Temperature: 1.285714
Total energy: -249.913653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.913653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.136331 (E_RNA)
where:
Base-Base interactions energy: -175.387
where: short stacking energy: -68.267
Base-Backbone interact. energy: -1.192
local terms energy: -73.556657
where:
bonds (distance) C4'-P energy: -18.154
bonds (distance) P-C4' energy: -15.656
flat angles C4'-P-C4' energy: -15.100
flat angles P-C4'-P energy: -7.431
tors. eta vs tors. theta energy: -17.215
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 233
Temperature: 1.350000
Total energy: -209.457787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.457787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.462509 (E_RNA)
where:
Base-Base interactions energy: -145.641
where: short stacking energy: -46.887
Base-Backbone interact. energy: 1.166
local terms energy: -65.986893
where:
bonds (distance) C4'-P energy: -17.149
bonds (distance) P-C4' energy: -16.015
flat angles C4'-P-C4' energy: -17.710
flat angles P-C4'-P energy: -10.848
tors. eta vs tors. theta energy: -4.266
Dist. restrs. and SS energy: 1.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -332.973587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.973587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.062904 (E_RNA)
where:
Base-Base interactions energy: -232.127
where: short stacking energy: -94.293
Base-Backbone interact. energy: -0.554
local terms energy: -100.382460
where:
bonds (distance) C4'-P energy: -19.607
bonds (distance) P-C4' energy: -23.552
flat angles C4'-P-C4' energy: -20.300
flat angles P-C4'-P energy: -12.636
tors. eta vs tors. theta energy: -24.287
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 234
Temperature: 0.964286
Total energy: -322.740784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.740784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.209095 (E_RNA)
where:
Base-Base interactions energy: -226.514
where: short stacking energy: -92.606
Base-Backbone interact. energy: -0.169
local terms energy: -96.526119
where:
bonds (distance) C4'-P energy: -18.519
bonds (distance) P-C4' energy: -22.213
flat angles C4'-P-C4' energy: -21.208
flat angles P-C4'-P energy: -13.351
tors. eta vs tors. theta energy: -21.234
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 234
Temperature: 1.028571
Total energy: -331.170265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.170265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.259124 (E_RNA)
where:
Base-Base interactions energy: -237.135
where: short stacking energy: -90.863
Base-Backbone interact. energy: -0.493
local terms energy: -93.631067
where:
bonds (distance) C4'-P energy: -19.193
bonds (distance) P-C4' energy: -17.430
flat angles C4'-P-C4' energy: -18.727
flat angles P-C4'-P energy: -13.007
tors. eta vs tors. theta energy: -25.273
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 234
Temperature: 1.092857
Total energy: -296.556728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.556728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.696492 (E_RNA)
where:
Base-Base interactions energy: -216.030
where: short stacking energy: -84.653
Base-Backbone interact. energy: -1.321
local terms energy: -84.345674
where:
bonds (distance) C4'-P energy: -16.702
bonds (distance) P-C4' energy: -16.103
flat angles C4'-P-C4' energy: -13.909
flat angles P-C4'-P energy: -16.009
tors. eta vs tors. theta energy: -21.622
Dist. restrs. and SS energy: 5.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 234
Temperature: 1.157143
Total energy: -267.441235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.441235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.729404 (E_RNA)
where:
Base-Base interactions energy: -188.188
where: short stacking energy: -71.467
Base-Backbone interact. energy: -0.874
local terms energy: -78.667602
where:
bonds (distance) C4'-P energy: -15.471
bonds (distance) P-C4' energy: -20.802
flat angles C4'-P-C4' energy: -17.421
flat angles P-C4'-P energy: -12.148
tors. eta vs tors. theta energy: -12.825
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 234
Temperature: 1.221429
Total energy: -244.091759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.091759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.508757 (E_RNA)
where:
Base-Base interactions energy: -177.898
where: short stacking energy: -64.196
Base-Backbone interact. energy: 2.099
local terms energy: -69.710209
where:
bonds (distance) C4'-P energy: -15.191
bonds (distance) P-C4' energy: -12.693
flat angles C4'-P-C4' energy: -15.820
flat angles P-C4'-P energy: -10.405
tors. eta vs tors. theta energy: -15.601
Dist. restrs. and SS energy: 1.417 (S_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: 234
Temperature: 1.285714
Total energy: -210.079651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.079651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.273893 (E_RNA)
where:
Base-Base interactions energy: -143.162
where: short stacking energy: -58.458
Base-Backbone interact. energy: -0.030
local terms energy: -69.081697
where:
bonds (distance) C4'-P energy: -16.951
bonds (distance) P-C4' energy: -20.400
flat angles C4'-P-C4' energy: -14.704
flat angles P-C4'-P energy: -3.950
tors. eta vs tors. theta energy: -13.078
Dist. restrs. and SS energy: 2.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -236.562428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.562428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.733877 (E_RNA)
where:
Base-Base interactions energy: -168.245
where: short stacking energy: -77.373
Base-Backbone interact. energy: 0.150
local terms energy: -68.638676
where:
bonds (distance) C4'-P energy: -10.181
bonds (distance) P-C4' energy: -18.388
flat angles C4'-P-C4' energy: -12.833
flat angles P-C4'-P energy: -8.480
tors. eta vs tors. theta energy: -18.757
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -335.632214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.632214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.643170 (E_RNA)
where:
Base-Base interactions energy: -243.991
where: short stacking energy: -93.744
Base-Backbone interact. energy: -0.487
local terms energy: -91.165368
where:
bonds (distance) C4'-P energy: -18.759
bonds (distance) P-C4' energy: -20.296
flat angles C4'-P-C4' energy: -20.257
flat angles P-C4'-P energy: -10.441
tors. eta vs tors. theta energy: -21.412
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 235
Temperature: 0.964286
Total energy: -339.008575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.008575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.466211 (E_RNA)
where:
Base-Base interactions energy: -235.875
where: short stacking energy: -97.639
Base-Backbone interact. energy: -1.126
local terms energy: -102.464799
where:
bonds (distance) C4'-P energy: -18.912
bonds (distance) P-C4' energy: -21.901
flat angles C4'-P-C4' energy: -23.251
flat angles P-C4'-P energy: -12.818
tors. eta vs tors. theta energy: -25.583
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 235
Temperature: 1.028571
Total energy: -315.125813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.125813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.351533 (E_RNA)
where:
Base-Base interactions energy: -226.919
where: short stacking energy: -84.863
Base-Backbone interact. energy: -0.158
local terms energy: -88.274051
where:
bonds (distance) C4'-P energy: -19.750
bonds (distance) P-C4' energy: -22.663
flat angles C4'-P-C4' energy: -13.012
flat angles P-C4'-P energy: -12.580
tors. eta vs tors. theta energy: -20.270
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 235
Temperature: 1.092857
Total energy: -289.176524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.176524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.520233 (E_RNA)
where:
Base-Base interactions energy: -205.348
where: short stacking energy: -74.218
Base-Backbone interact. energy: -0.373
local terms energy: -90.798523
where:
bonds (distance) C4'-P energy: -13.981
bonds (distance) P-C4' energy: -19.260
flat angles C4'-P-C4' energy: -18.642
flat angles P-C4'-P energy: -16.073
tors. eta vs tors. theta energy: -22.842
Dist. restrs. and SS energy: 7.344 (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: 6
=====================================
Write number: 235
Temperature: 1.157143
Total energy: -276.332620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.332620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.704362 (E_RNA)
where:
Base-Base interactions energy: -193.193
where: short stacking energy: -77.762
Base-Backbone interact. energy: -0.524
local terms energy: -82.987803
where:
bonds (distance) C4'-P energy: -16.880
bonds (distance) P-C4' energy: -14.911
flat angles C4'-P-C4' energy: -22.877
flat angles P-C4'-P energy: -12.451
tors. eta vs tors. theta energy: -15.869
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 235
Temperature: 1.221429
Total energy: -252.340894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.340894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.284998 (E_RNA)
where:
Base-Base interactions energy: -182.853
where: short stacking energy: -69.186
Base-Backbone interact. energy: 2.444
local terms energy: -72.876006
where:
bonds (distance) C4'-P energy: -10.934
bonds (distance) P-C4' energy: -16.035
flat angles C4'-P-C4' energy: -18.854
flat angles P-C4'-P energy: -8.539
tors. eta vs tors. theta energy: -18.514
Dist. restrs. and SS energy: 0.944 (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: 3
=====================================
Write number: 235
Temperature: 1.285714
Total energy: -209.953289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.953289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.232414 (E_RNA)
where:
Base-Base interactions energy: -139.284
where: short stacking energy: -59.704
Base-Backbone interact. energy: -0.750
local terms energy: -71.198493
where:
bonds (distance) C4'-P energy: -16.717
bonds (distance) P-C4' energy: -20.802
flat angles C4'-P-C4' energy: -16.161
flat angles P-C4'-P energy: -2.870
tors. eta vs tors. theta energy: -14.649
Dist. restrs. and SS energy: 1.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -225.469875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.469875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.074553 (E_RNA)
where:
Base-Base interactions energy: -158.326
where: short stacking energy: -59.220
Base-Backbone interact. energy: -0.502
local terms energy: -67.246543
where:
bonds (distance) C4'-P energy: -20.109
bonds (distance) P-C4' energy: -9.755
flat angles C4'-P-C4' energy: -10.374
flat angles P-C4'-P energy: -12.568
tors. eta vs tors. theta energy: -14.441
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -341.792989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.792989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.838675 (E_RNA)
where:
Base-Base interactions energy: -246.465
where: short stacking energy: -91.525
Base-Backbone interact. energy: 0.402
local terms energy: -95.776226
where:
bonds (distance) C4'-P energy: -17.798
bonds (distance) P-C4' energy: -21.943
flat angles C4'-P-C4' energy: -19.127
flat angles P-C4'-P energy: -14.103
tors. eta vs tors. theta energy: -22.805
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 236
Temperature: 0.964286
Total energy: -328.399329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.399329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.475381 (E_RNA)
where:
Base-Base interactions energy: -230.024
where: short stacking energy: -88.885
Base-Backbone interact. energy: -1.124
local terms energy: -97.328140
where:
bonds (distance) C4'-P energy: -21.235
bonds (distance) P-C4' energy: -20.020
flat angles C4'-P-C4' energy: -22.076
flat angles P-C4'-P energy: -10.315
tors. eta vs tors. theta energy: -23.683
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 236
Temperature: 1.028571
Total energy: -315.056326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.056326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.200875 (E_RNA)
where:
Base-Base interactions energy: -228.659
where: short stacking energy: -86.995
Base-Backbone interact. energy: -0.860
local terms energy: -85.681656
where:
bonds (distance) C4'-P energy: -16.623
bonds (distance) P-C4' energy: -20.514
flat angles C4'-P-C4' energy: -16.190
flat angles P-C4'-P energy: -12.432
tors. eta vs tors. theta energy: -19.923
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 236
Temperature: 1.092857
Total energy: -282.481403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.481403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.114989 (E_RNA)
where:
Base-Base interactions energy: -204.925
where: short stacking energy: -84.553
Base-Backbone interact. energy: 1.512
local terms energy: -86.702048
where:
bonds (distance) C4'-P energy: -16.912
bonds (distance) P-C4' energy: -19.474
flat angles C4'-P-C4' energy: -18.334
flat angles P-C4'-P energy: -11.331
tors. eta vs tors. theta energy: -20.651
Dist. restrs. and SS energy: 7.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 236
Temperature: 1.157143
Total energy: -251.990837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.990837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.105835 (E_RNA)
where:
Base-Base interactions energy: -181.456
where: short stacking energy: -74.275
Base-Backbone interact. energy: 2.196
local terms energy: -75.845513
where:
bonds (distance) C4'-P energy: -17.202
bonds (distance) P-C4' energy: -18.797
flat angles C4'-P-C4' energy: -19.088
flat angles P-C4'-P energy: -4.536
tors. eta vs tors. theta energy: -16.222
Dist. restrs. and SS energy: 3.115 (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: 6
=====================================
Write number: 236
Temperature: 1.221429
Total energy: -276.532696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.532696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.592159 (E_RNA)
where:
Base-Base interactions energy: -200.820
where: short stacking energy: -81.668
Base-Backbone interact. energy: -0.023
local terms energy: -75.748813
where:
bonds (distance) C4'-P energy: -15.688
bonds (distance) P-C4' energy: -18.505
flat angles C4'-P-C4' energy: -14.290
flat angles P-C4'-P energy: -10.103
tors. eta vs tors. theta energy: -17.162
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 236
Temperature: 1.285714
Total energy: -212.269081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.269081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.406206 (E_RNA)
where:
Base-Base interactions energy: -161.347
where: short stacking energy: -59.269
Base-Backbone interact. energy: 0.262
local terms energy: -57.321379
where:
bonds (distance) C4'-P energy: -15.792
bonds (distance) P-C4' energy: -16.181
flat angles C4'-P-C4' energy: -11.823
flat angles P-C4'-P energy: -1.516
tors. eta vs tors. theta energy: -12.009
Dist. restrs. and SS energy: 6.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 236
Temperature: 1.350000
Total energy: -222.206881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.206881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.479319 (E_RNA)
where:
Base-Base interactions energy: -148.709
where: short stacking energy: -67.492
Base-Backbone interact. energy: -0.738
local terms energy: -75.032213
where:
bonds (distance) C4'-P energy: -15.245
bonds (distance) P-C4' energy: -18.002
flat angles C4'-P-C4' energy: -13.488
flat angles P-C4'-P energy: -13.054
tors. eta vs tors. theta energy: -15.244
Dist. restrs. and SS energy: 2.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 237
Temperature: 0.900000
Total energy: -349.316764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.316764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.367137 (E_RNA)
where:
Base-Base interactions energy: -251.522
where: short stacking energy: -96.536
Base-Backbone interact. energy: 0.549
local terms energy: -98.394644
where:
bonds (distance) C4'-P energy: -20.196
bonds (distance) P-C4' energy: -18.625
flat angles C4'-P-C4' energy: -23.489
flat angles P-C4'-P energy: -10.347
tors. eta vs tors. theta energy: -25.738
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 237
Temperature: 0.964286
Total energy: -317.690859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.690859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.738177 (E_RNA)
where:
Base-Base interactions energy: -230.287
where: short stacking energy: -82.869
Base-Backbone interact. energy: -0.823
local terms energy: -86.627382
where:
bonds (distance) C4'-P energy: -14.739
bonds (distance) P-C4' energy: -20.179
flat angles C4'-P-C4' energy: -20.363
flat angles P-C4'-P energy: -11.799
tors. eta vs tors. theta energy: -19.546
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 237
Temperature: 1.028571
Total energy: -328.281941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.281941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.296458 (E_RNA)
where:
Base-Base interactions energy: -235.574
where: short stacking energy: -90.033
Base-Backbone interact. energy: 0.756
local terms energy: -93.478678
where:
bonds (distance) C4'-P energy: -15.962
bonds (distance) P-C4' energy: -19.469
flat angles C4'-P-C4' energy: -18.907
flat angles P-C4'-P energy: -16.268
tors. eta vs tors. theta energy: -22.872
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 237
Temperature: 1.092857
Total energy: -291.407209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.407209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.627986 (E_RNA)
where:
Base-Base interactions energy: -206.681
where: short stacking energy: -88.842
Base-Backbone interact. energy: -0.495
local terms energy: -89.451256
where:
bonds (distance) C4'-P energy: -14.263
bonds (distance) P-C4' energy: -19.890
flat angles C4'-P-C4' energy: -14.751
flat angles P-C4'-P energy: -14.962
tors. eta vs tors. theta energy: -25.586
Dist. restrs. and SS energy: 5.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 237
Temperature: 1.157143
Total energy: -260.243143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.243143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.769364 (E_RNA)
where:
Base-Base interactions energy: -182.275
where: short stacking energy: -58.291
Base-Backbone interact. energy: 2.160
local terms energy: -80.654207
where:
bonds (distance) C4'-P energy: -20.440
bonds (distance) P-C4' energy: -22.556
flat angles C4'-P-C4' energy: -13.004
flat angles P-C4'-P energy: -9.464
tors. eta vs tors. theta energy: -15.190
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 237
Temperature: 1.221429
Total energy: -266.499489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.499489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.764951 (E_RNA)
where:
Base-Base interactions energy: -194.320
where: short stacking energy: -76.600
Base-Backbone interact. energy: 3.240
local terms energy: -75.684557
where:
bonds (distance) C4'-P energy: -12.077
bonds (distance) P-C4' energy: -19.589
flat angles C4'-P-C4' energy: -13.061
flat angles P-C4'-P energy: -10.013
tors. eta vs tors. theta energy: -20.944
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 237
Temperature: 1.285714
Total energy: -222.035712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.035712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.860950 (E_RNA)
where:
Base-Base interactions energy: -171.733
where: short stacking energy: -65.561
Base-Backbone interact. energy: -0.260
local terms energy: -56.867791
where:
bonds (distance) C4'-P energy: -13.780
bonds (distance) P-C4' energy: -11.108
flat angles C4'-P-C4' energy: -16.679
flat angles P-C4'-P energy: -3.512
tors. eta vs tors. theta energy: -11.789
Dist. restrs. and SS energy: 6.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -218.612491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.612491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.457830 (E_RNA)
where:
Base-Base interactions energy: -151.199
where: short stacking energy: -52.021
Base-Backbone interact. energy: -1.200
local terms energy: -70.058115
where:
bonds (distance) C4'-P energy: -14.135
bonds (distance) P-C4' energy: -16.808
flat angles C4'-P-C4' energy: -14.305
flat angles P-C4'-P energy: -10.106
tors. eta vs tors. theta energy: -14.704
Dist. restrs. and SS energy: 3.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -337.014425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.014425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.102932 (E_RNA)
where:
Base-Base interactions energy: -236.367
where: short stacking energy: -95.696
Base-Backbone interact. energy: 0.120
local terms energy: -100.856141
where:
bonds (distance) C4'-P energy: -21.268
bonds (distance) P-C4' energy: -19.295
flat angles C4'-P-C4' energy: -22.437
flat angles P-C4'-P energy: -12.861
tors. eta vs tors. theta energy: -24.994
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 238
Temperature: 0.964286
Total energy: -304.839177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.839177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.034282 (E_RNA)
where:
Base-Base interactions energy: -216.214
where: short stacking energy: -79.072
Base-Backbone interact. energy: -1.024
local terms energy: -87.796237
where:
bonds (distance) C4'-P energy: -14.225
bonds (distance) P-C4' energy: -21.254
flat angles C4'-P-C4' energy: -17.593
flat angles P-C4'-P energy: -15.381
tors. eta vs tors. theta energy: -19.344
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 238
Temperature: 1.028571
Total energy: -334.496893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.496893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.536067 (E_RNA)
where:
Base-Base interactions energy: -239.456
where: short stacking energy: -97.528
Base-Backbone interact. energy: 0.211
local terms energy: -95.291180
where:
bonds (distance) C4'-P energy: -14.042
bonds (distance) P-C4' energy: -21.298
flat angles C4'-P-C4' energy: -16.275
flat angles P-C4'-P energy: -17.679
tors. eta vs tors. theta energy: -25.997
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 238
Temperature: 1.092857
Total energy: -291.988419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.988419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.687200 (E_RNA)
where:
Base-Base interactions energy: -203.818
where: short stacking energy: -83.569
Base-Backbone interact. energy: -1.151
local terms energy: -96.717876
where:
bonds (distance) C4'-P energy: -19.605
bonds (distance) P-C4' energy: -20.374
flat angles C4'-P-C4' energy: -16.447
flat angles P-C4'-P energy: -15.986
tors. eta vs tors. theta energy: -24.305
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: 5, replica: 6
=====================================
Write number: 238
Temperature: 1.157143
Total energy: -275.975829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.975829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.087609 (E_RNA)
where:
Base-Base interactions energy: -201.957
where: short stacking energy: -73.487
Base-Backbone interact. energy: 0.104
local terms energy: -74.235588
where:
bonds (distance) C4'-P energy: -13.072
bonds (distance) P-C4' energy: -17.391
flat angles C4'-P-C4' energy: -15.089
flat angles P-C4'-P energy: -14.638
tors. eta vs tors. theta energy: -14.046
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 238
Temperature: 1.221429
Total energy: -254.529453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.529453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.604995 (E_RNA)
where:
Base-Base interactions energy: -176.338
where: short stacking energy: -68.933
Base-Backbone interact. energy: 1.565
local terms energy: -79.831752
where:
bonds (distance) C4'-P energy: -16.251
bonds (distance) P-C4' energy: -17.231
flat angles C4'-P-C4' energy: -21.009
flat angles P-C4'-P energy: -14.273
tors. eta vs tors. theta energy: -11.068
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 238
Temperature: 1.285714
Total energy: -223.373398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.373398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.701202 (E_RNA)
where:
Base-Base interactions energy: -160.298
where: short stacking energy: -62.445
Base-Backbone interact. energy: -0.283
local terms energy: -71.120698
where:
bonds (distance) C4'-P energy: -14.747
bonds (distance) P-C4' energy: -19.858
flat angles C4'-P-C4' energy: -8.324
flat angles P-C4'-P energy: -11.025
tors. eta vs tors. theta energy: -17.167
Dist. restrs. and SS energy: 8.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -198.288071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.288071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.104340 (E_RNA)
where:
Base-Base interactions energy: -140.590
where: short stacking energy: -54.753
Base-Backbone interact. energy: 0.055
local terms energy: -62.569233
where:
bonds (distance) C4'-P energy: -8.098
bonds (distance) P-C4' energy: -20.409
flat angles C4'-P-C4' energy: -13.189
flat angles P-C4'-P energy: -12.419
tors. eta vs tors. theta energy: -8.455
Dist. restrs. and SS energy: 4.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -343.869437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.869437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.955221 (E_RNA)
where:
Base-Base interactions energy: -247.641
where: short stacking energy: -94.877
Base-Backbone interact. energy: 0.975
local terms energy: -97.289920
where:
bonds (distance) C4'-P energy: -22.026
bonds (distance) P-C4' energy: -18.214
flat angles C4'-P-C4' energy: -19.095
flat angles P-C4'-P energy: -13.579
tors. eta vs tors. theta energy: -24.375
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 239
Temperature: 0.964286
Total energy: -337.717421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.717421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.783614 (E_RNA)
where:
Base-Base interactions energy: -237.264
where: short stacking energy: -94.391
Base-Backbone interact. energy: -0.648
local terms energy: -99.871759
where:
bonds (distance) C4'-P energy: -18.440
bonds (distance) P-C4' energy: -21.312
flat angles C4'-P-C4' energy: -20.210
flat angles P-C4'-P energy: -14.267
tors. eta vs tors. theta energy: -25.642
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 239
Temperature: 1.028571
Total energy: -321.754939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.754939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.798056 (E_RNA)
where:
Base-Base interactions energy: -228.875
where: short stacking energy: -86.255
Base-Backbone interact. energy: -0.600
local terms energy: -92.323498
where:
bonds (distance) C4'-P energy: -14.896
bonds (distance) P-C4' energy: -21.815
flat angles C4'-P-C4' energy: -19.044
flat angles P-C4'-P energy: -11.202
tors. eta vs tors. theta energy: -25.367
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 239
Temperature: 1.092857
Total energy: -297.690806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.690806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.745804 (E_RNA)
where:
Base-Base interactions energy: -212.534
where: short stacking energy: -85.428
Base-Backbone interact. energy: 5.641
local terms energy: -90.853151
where:
bonds (distance) C4'-P energy: -19.076
bonds (distance) P-C4' energy: -19.160
flat angles C4'-P-C4' energy: -20.373
flat angles P-C4'-P energy: -13.262
tors. eta vs tors. theta energy: -18.984
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 239
Temperature: 1.157143
Total energy: -286.982707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.982707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.387945 (E_RNA)
where:
Base-Base interactions energy: -206.796
where: short stacking energy: -76.924
Base-Backbone interact. energy: 0.545
local terms energy: -89.137285
where:
bonds (distance) C4'-P energy: -17.849
bonds (distance) P-C4' energy: -17.935
flat angles C4'-P-C4' energy: -19.898
flat angles P-C4'-P energy: -10.838
tors. eta vs tors. theta energy: -22.618
Dist. restrs. and SS energy: 8.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 239
Temperature: 1.221429
Total energy: -235.669941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.669941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.078402 (E_RNA)
where:
Base-Base interactions energy: -174.653
where: short stacking energy: -71.375
Base-Backbone interact. energy: 1.344
local terms energy: -70.769562
where:
bonds (distance) C4'-P energy: -10.129
bonds (distance) P-C4' energy: -16.553
flat angles C4'-P-C4' energy: -18.011
flat angles P-C4'-P energy: -9.757
tors. eta vs tors. theta energy: -16.320
Dist. restrs. and SS energy: 8.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 239
Temperature: 1.285714
Total energy: -238.038715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.038715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.521378 (E_RNA)
where:
Base-Base interactions energy: -167.902
where: short stacking energy: -71.619
Base-Backbone interact. energy: -1.987
local terms energy: -68.632162
where:
bonds (distance) C4'-P energy: -15.530
bonds (distance) P-C4' energy: -14.505
flat angles C4'-P-C4' energy: -13.891
flat angles P-C4'-P energy: -7.309
tors. eta vs tors. theta energy: -17.398
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 239
Temperature: 1.350000
Total energy: -195.176346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.176346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.816812 (E_RNA)
where:
Base-Base interactions energy: -144.463
where: short stacking energy: -56.830
Base-Backbone interact. energy: -0.577
local terms energy: -56.776099
where:
bonds (distance) C4'-P energy: -13.964
bonds (distance) P-C4' energy: -14.777
flat angles C4'-P-C4' energy: -19.283
flat angles P-C4'-P energy: -3.367
tors. eta vs tors. theta energy: -5.384
Dist. restrs. and SS energy: 6.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 240
Temperature: 0.900000
Total energy: -338.460909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.460909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.505382 (E_RNA)
where:
Base-Base interactions energy: -246.797
where: short stacking energy: -96.441
Base-Backbone interact. energy: -0.706
local terms energy: -91.002464
where:
bonds (distance) C4'-P energy: -15.762
bonds (distance) P-C4' energy: -16.021
flat angles C4'-P-C4' energy: -20.270
flat angles P-C4'-P energy: -12.746
tors. eta vs tors. theta energy: -26.203
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 240
Temperature: 0.964286
Total energy: -337.834894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.834894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.956509 (E_RNA)
where:
Base-Base interactions energy: -249.434
where: short stacking energy: -98.823
Base-Backbone interact. energy: 2.552
local terms energy: -91.074598
where:
bonds (distance) C4'-P energy: -21.943
bonds (distance) P-C4' energy: -12.851
flat angles C4'-P-C4' energy: -17.733
flat angles P-C4'-P energy: -14.902
tors. eta vs tors. theta energy: -23.647
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 240
Temperature: 1.028571
Total energy: -321.198863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.198863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.242700 (E_RNA)
where:
Base-Base interactions energy: -232.039
where: short stacking energy: -96.110
Base-Backbone interact. energy: -0.404
local terms energy: -88.799795
where:
bonds (distance) C4'-P energy: -17.073
bonds (distance) P-C4' energy: -15.783
flat angles C4'-P-C4' energy: -20.370
flat angles P-C4'-P energy: -11.820
tors. eta vs tors. theta energy: -23.753
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 240
Temperature: 1.092857
Total energy: -279.112547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.112547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.367906 (E_RNA)
where:
Base-Base interactions energy: -206.778
where: short stacking energy: -78.042
Base-Backbone interact. energy: 0.330
local terms energy: -72.920633
where:
bonds (distance) C4'-P energy: -13.617
bonds (distance) P-C4' energy: -17.176
flat angles C4'-P-C4' energy: -15.378
flat angles P-C4'-P energy: -11.551
tors. eta vs tors. theta energy: -15.198
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 240
Temperature: 1.157143
Total energy: -281.724287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.724287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.673131 (E_RNA)
where:
Base-Base interactions energy: -200.955
where: short stacking energy: -82.872
Base-Backbone interact. energy: -0.795
local terms energy: -88.923705
where:
bonds (distance) C4'-P energy: -17.461
bonds (distance) P-C4' energy: -14.160
flat angles C4'-P-C4' energy: -18.315
flat angles P-C4'-P energy: -12.345
tors. eta vs tors. theta energy: -26.644
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: 6, replica: 2
=====================================
Write number: 240
Temperature: 1.221429
Total energy: -217.298771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.298771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.530123 (E_RNA)
where:
Base-Base interactions energy: -148.732
where: short stacking energy: -55.482
Base-Backbone interact. energy: 0.292
local terms energy: -71.089924
where:
bonds (distance) C4'-P energy: -15.510
bonds (distance) P-C4' energy: -16.119
flat angles C4'-P-C4' energy: -13.276
flat angles P-C4'-P energy: -12.811
tors. eta vs tors. theta energy: -13.374
Dist. restrs. and SS energy: 2.231 (S_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: 240
Temperature: 1.285714
Total energy: -244.290528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.290528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.757069 (E_RNA)
where:
Base-Base interactions energy: -163.567
where: short stacking energy: -58.516
Base-Backbone interact. energy: -0.416
local terms energy: -82.773837
where:
bonds (distance) C4'-P energy: -20.348
bonds (distance) P-C4' energy: -17.588
flat angles C4'-P-C4' energy: -23.439
flat angles P-C4'-P energy: -7.432
tors. eta vs tors. theta energy: -13.966
Dist. restrs. and SS energy: 2.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -197.432100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.432100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.097835 (E_RNA)
where:
Base-Base interactions energy: -145.844
where: short stacking energy: -63.608
Base-Backbone interact. energy: -0.245
local terms energy: -57.007995
where:
bonds (distance) C4'-P energy: -15.190
bonds (distance) P-C4' energy: -10.561
flat angles C4'-P-C4' energy: -15.916
flat angles P-C4'-P energy: -7.280
tors. eta vs tors. theta energy: -8.061
Dist. restrs. and SS energy: 5.666 (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: 8
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -351.555127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.555127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.639162 (E_RNA)
where:
Base-Base interactions energy: -253.023
where: short stacking energy: -99.414
Base-Backbone interact. energy: -0.077
local terms energy: -98.539759
where:
bonds (distance) C4'-P energy: -16.515
bonds (distance) P-C4' energy: -20.004
flat angles C4'-P-C4' energy: -24.077
flat angles P-C4'-P energy: -12.720
tors. eta vs tors. theta energy: -25.224
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 241
Temperature: 0.964286
Total energy: -342.849645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.849645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.900690 (E_RNA)
where:
Base-Base interactions energy: -243.781
where: short stacking energy: -99.461
Base-Backbone interact. energy: -0.043
local terms energy: -99.077264
where:
bonds (distance) C4'-P energy: -20.429
bonds (distance) P-C4' energy: -16.407
flat angles C4'-P-C4' energy: -20.666
flat angles P-C4'-P energy: -16.121
tors. eta vs tors. theta energy: -25.455
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 241
Temperature: 1.028571
Total energy: -329.342318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.342318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.499993 (E_RNA)
where:
Base-Base interactions energy: -237.764
where: short stacking energy: -102.310
Base-Backbone interact. energy: -0.806
local terms energy: -90.930731
where:
bonds (distance) C4'-P energy: -21.458
bonds (distance) P-C4' energy: -15.326
flat angles C4'-P-C4' energy: -20.444
flat angles P-C4'-P energy: -9.183
tors. eta vs tors. theta energy: -24.520
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 241
Temperature: 1.092857
Total energy: -297.614939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.614939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.877489 (E_RNA)
where:
Base-Base interactions energy: -215.864
where: short stacking energy: -90.866
Base-Backbone interact. energy: -0.567
local terms energy: -81.445596
where:
bonds (distance) C4'-P energy: -13.452
bonds (distance) P-C4' energy: -16.192
flat angles C4'-P-C4' energy: -17.610
flat angles P-C4'-P energy: -13.973
tors. eta vs tors. theta energy: -20.219
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 241
Temperature: 1.157143
Total energy: -273.944664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.944664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.780002 (E_RNA)
where:
Base-Base interactions energy: -211.082
where: short stacking energy: -75.589
Base-Backbone interact. energy: -0.702
local terms energy: -69.995900
where:
bonds (distance) C4'-P energy: -11.786
bonds (distance) P-C4' energy: -9.942
flat angles C4'-P-C4' energy: -15.695
flat angles P-C4'-P energy: -11.886
tors. eta vs tors. theta energy: -20.688
Dist. restrs. and SS energy: 7.835 (S_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: 241
Temperature: 1.221429
Total energy: -232.952790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.952790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.120809 (E_RNA)
where:
Base-Base interactions energy: -167.293
where: short stacking energy: -55.389
Base-Backbone interact. energy: -0.360
local terms energy: -67.468420
where:
bonds (distance) C4'-P energy: -10.710
bonds (distance) P-C4' energy: -18.528
flat angles C4'-P-C4' energy: -14.302
flat angles P-C4'-P energy: -13.491
tors. eta vs tors. theta energy: -10.438
Dist. restrs. and SS energy: 2.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 241
Temperature: 1.285714
Total energy: -223.421602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.421602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.442111 (E_RNA)
where:
Base-Base interactions energy: -149.171
where: short stacking energy: -61.471
Base-Backbone interact. energy: -0.543
local terms energy: -76.728632
where:
bonds (distance) C4'-P energy: -17.293
bonds (distance) P-C4' energy: -21.557
flat angles C4'-P-C4' energy: -16.209
flat angles P-C4'-P energy: -8.233
tors. eta vs tors. theta energy: -13.437
Dist. restrs. and SS energy: 3.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -210.633574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.633574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.405174 (E_RNA)
where:
Base-Base interactions energy: -162.018
where: short stacking energy: -52.239
Base-Backbone interact. energy: 0.587
local terms energy: -53.973851
where:
bonds (distance) C4'-P energy: -17.440
bonds (distance) P-C4' energy: -10.588
flat angles C4'-P-C4' energy: -10.001
flat angles P-C4'-P energy: -7.639
tors. eta vs tors. theta energy: -8.305
Dist. restrs. and SS energy: 4.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -354.008909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.008909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.083741 (E_RNA)
where:
Base-Base interactions energy: -252.405
where: short stacking energy: -96.787
Base-Backbone interact. energy: -1.269
local terms energy: -100.408894
where:
bonds (distance) C4'-P energy: -19.517
bonds (distance) P-C4' energy: -18.422
flat angles C4'-P-C4' energy: -21.813
flat angles P-C4'-P energy: -15.546
tors. eta vs tors. theta energy: -25.111
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 242
Temperature: 0.964286
Total energy: -335.739967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.739967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.929391 (E_RNA)
where:
Base-Base interactions energy: -241.024
where: short stacking energy: -94.010
Base-Backbone interact. energy: 2.704
local terms energy: -97.608570
where:
bonds (distance) C4'-P energy: -19.190
bonds (distance) P-C4' energy: -18.154
flat angles C4'-P-C4' energy: -19.419
flat angles P-C4'-P energy: -14.255
tors. eta vs tors. theta energy: -26.591
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 242
Temperature: 1.028571
Total energy: -333.203794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.203794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.233000 (E_RNA)
where:
Base-Base interactions energy: -242.523
where: short stacking energy: -105.174
Base-Backbone interact. energy: -1.097
local terms energy: -89.612610
where:
bonds (distance) C4'-P energy: -11.834
bonds (distance) P-C4' energy: -17.577
flat angles C4'-P-C4' energy: -22.067
flat angles P-C4'-P energy: -13.449
tors. eta vs tors. theta energy: -24.685
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 242
Temperature: 1.092857
Total energy: -306.405208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.405208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.569750 (E_RNA)
where:
Base-Base interactions energy: -215.829
where: short stacking energy: -83.190
Base-Backbone interact. energy: -0.307
local terms energy: -90.433925
where:
bonds (distance) C4'-P energy: -17.932
bonds (distance) P-C4' energy: -19.603
flat angles C4'-P-C4' energy: -22.248
flat angles P-C4'-P energy: -9.513
tors. eta vs tors. theta energy: -21.138
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 242
Temperature: 1.157143
Total energy: -285.195727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.195727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.649980 (E_RNA)
where:
Base-Base interactions energy: -208.528
where: short stacking energy: -91.381
Base-Backbone interact. energy: -0.596
local terms energy: -83.525617
where:
bonds (distance) C4'-P energy: -17.878
bonds (distance) P-C4' energy: -19.946
flat angles C4'-P-C4' energy: -14.703
flat angles P-C4'-P energy: -8.301
tors. eta vs tors. theta energy: -22.698
Dist. restrs. and SS energy: 7.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 242
Temperature: 1.221429
Total energy: -239.717265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.717265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.193069 (E_RNA)
where:
Base-Base interactions energy: -170.600
where: short stacking energy: -60.910
Base-Backbone interact. energy: -0.713
local terms energy: -71.879981
where:
bonds (distance) C4'-P energy: -17.832
bonds (distance) P-C4' energy: -17.487
flat angles C4'-P-C4' energy: -20.573
flat angles P-C4'-P energy: -8.017
tors. eta vs tors. theta energy: -7.972
Dist. restrs. and SS energy: 3.476 (S_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: 242
Temperature: 1.285714
Total energy: -222.652387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.652387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.017628 (E_RNA)
where:
Base-Base interactions energy: -156.706
where: short stacking energy: -60.824
Base-Backbone interact. energy: -0.783
local terms energy: -75.528076
where:
bonds (distance) C4'-P energy: -16.759
bonds (distance) P-C4' energy: -15.722
flat angles C4'-P-C4' energy: -18.381
flat angles P-C4'-P energy: -6.623
tors. eta vs tors. theta energy: -18.042
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: 8, replica: 2
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -223.331736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.331736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.502676 (E_RNA)
where:
Base-Base interactions energy: -165.871
where: short stacking energy: -65.211
Base-Backbone interact. energy: -0.599
local terms energy: -63.033297
where:
bonds (distance) C4'-P energy: -11.353
bonds (distance) P-C4' energy: -14.580
flat angles C4'-P-C4' energy: -21.642
flat angles P-C4'-P energy: -9.009
tors. eta vs tors. theta energy: -6.449
Dist. restrs. and SS energy: 6.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 243
Temperature: 0.900000
Total energy: -340.986577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.986577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.062610 (E_RNA)
where:
Base-Base interactions energy: -242.875
where: short stacking energy: -97.732
Base-Backbone interact. energy: -0.518
local terms energy: -97.670060
where:
bonds (distance) C4'-P energy: -19.707
bonds (distance) P-C4' energy: -18.967
flat angles C4'-P-C4' energy: -20.321
flat angles P-C4'-P energy: -15.393
tors. eta vs tors. theta energy: -23.282
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 243
Temperature: 0.964286
Total energy: -328.933116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.933116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.027536 (E_RNA)
where:
Base-Base interactions energy: -229.276
where: short stacking energy: -90.706
Base-Backbone interact. energy: 0.517
local terms energy: -100.268147
where:
bonds (distance) C4'-P energy: -16.846
bonds (distance) P-C4' energy: -18.569
flat angles C4'-P-C4' energy: -23.568
flat angles P-C4'-P energy: -16.157
tors. eta vs tors. theta energy: -25.128
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 243
Temperature: 1.028571
Total energy: -335.700458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.700458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.919569 (E_RNA)
where:
Base-Base interactions energy: -247.376
where: short stacking energy: -99.568
Base-Backbone interact. energy: -0.127
local terms energy: -88.416330
where:
bonds (distance) C4'-P energy: -10.311
bonds (distance) P-C4' energy: -21.000
flat angles C4'-P-C4' energy: -20.639
flat angles P-C4'-P energy: -13.450
tors. eta vs tors. theta energy: -23.016
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 243
Temperature: 1.092857
Total energy: -304.433614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.433614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.203266 (E_RNA)
where:
Base-Base interactions energy: -210.672
where: short stacking energy: -90.351
Base-Backbone interact. energy: -0.490
local terms energy: -102.040936
where:
bonds (distance) C4'-P energy: -17.001
bonds (distance) P-C4' energy: -22.861
flat angles C4'-P-C4' energy: -19.933
flat angles P-C4'-P energy: -16.348
tors. eta vs tors. theta energy: -25.899
Dist. restrs. and SS energy: 8.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 243
Temperature: 1.157143
Total energy: -283.464581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.464581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.582080 (E_RNA)
where:
Base-Base interactions energy: -199.108
where: short stacking energy: -79.870
Base-Backbone interact. energy: -0.729
local terms energy: -83.745659
where:
bonds (distance) C4'-P energy: -15.130
bonds (distance) P-C4' energy: -15.305
flat angles C4'-P-C4' energy: -22.209
flat angles P-C4'-P energy: -11.785
tors. eta vs tors. theta energy: -19.317
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 243
Temperature: 1.221429
Total energy: -231.227189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.227189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.367842 (E_RNA)
where:
Base-Base interactions energy: -157.288
where: short stacking energy: -60.586
Base-Backbone interact. energy: 0.099
local terms energy: -77.179003
where:
bonds (distance) C4'-P energy: -17.232
bonds (distance) P-C4' energy: -14.878
flat angles C4'-P-C4' energy: -19.362
flat angles P-C4'-P energy: -13.792
tors. eta vs tors. theta energy: -11.915
Dist. restrs. and SS energy: 3.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 243
Temperature: 1.285714
Total energy: -216.075644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.075644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.502886 (E_RNA)
where:
Base-Base interactions energy: -154.102
where: short stacking energy: -56.761
Base-Backbone interact. energy: -0.375
local terms energy: -70.025911
where:
bonds (distance) C4'-P energy: -16.230
bonds (distance) P-C4' energy: -17.734
flat angles C4'-P-C4' energy: -16.439
flat angles P-C4'-P energy: -9.714
tors. eta vs tors. theta energy: -9.909
Dist. restrs. and SS energy: 8.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -221.194483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.194483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.810526 (E_RNA)
where:
Base-Base interactions energy: -149.830
where: short stacking energy: -56.309
Base-Backbone interact. energy: -0.047
local terms energy: -74.934374
where:
bonds (distance) C4'-P energy: -19.443
bonds (distance) P-C4' energy: -20.506
flat angles C4'-P-C4' energy: -13.132
flat angles P-C4'-P energy: -9.803
tors. eta vs tors. theta energy: -12.051
Dist. restrs. and SS energy: 3.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 244
Temperature: 0.900000
Total energy: -345.260683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.260683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.260683 (E_RNA)
where:
Base-Base interactions energy: -251.246
where: short stacking energy: -96.749
Base-Backbone interact. energy: -0.282
local terms energy: -93.733291
where:
bonds (distance) C4'-P energy: -23.111
bonds (distance) P-C4' energy: -16.079
flat angles C4'-P-C4' energy: -22.009
flat angles P-C4'-P energy: -10.476
tors. eta vs tors. theta energy: -22.058
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 244
Temperature: 0.964286
Total energy: -321.572466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.572466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.612696 (E_RNA)
where:
Base-Base interactions energy: -222.879
where: short stacking energy: -88.640
Base-Backbone interact. energy: 0.803
local terms energy: -99.536166
where:
bonds (distance) C4'-P energy: -21.840
bonds (distance) P-C4' energy: -18.037
flat angles C4'-P-C4' energy: -24.073
flat angles P-C4'-P energy: -12.016
tors. eta vs tors. theta energy: -23.571
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 244
Temperature: 1.028571
Total energy: -334.077469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.077469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.123156 (E_RNA)
where:
Base-Base interactions energy: -240.095
where: short stacking energy: -101.756
Base-Backbone interact. energy: -0.902
local terms energy: -93.125943
where:
bonds (distance) C4'-P energy: -20.145
bonds (distance) P-C4' energy: -18.831
flat angles C4'-P-C4' energy: -19.244
flat angles P-C4'-P energy: -12.138
tors. eta vs tors. theta energy: -22.768
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 244
Temperature: 1.092857
Total energy: -274.026420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.026420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.934287 (E_RNA)
where:
Base-Base interactions energy: -201.370
where: short stacking energy: -84.009
Base-Backbone interact. energy: -1.666
local terms energy: -78.898414
where:
bonds (distance) C4'-P energy: -10.748
bonds (distance) P-C4' energy: -17.195
flat angles C4'-P-C4' energy: -18.687
flat angles P-C4'-P energy: -10.670
tors. eta vs tors. theta energy: -21.599
Dist. restrs. and SS energy: 7.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 244
Temperature: 1.157143
Total energy: -271.400408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.400408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.098053 (E_RNA)
where:
Base-Base interactions energy: -180.992
where: short stacking energy: -73.617
Base-Backbone interact. energy: 0.796
local terms energy: -91.901094
where:
bonds (distance) C4'-P energy: -14.297
bonds (distance) P-C4' energy: -20.865
flat angles C4'-P-C4' energy: -22.687
flat angles P-C4'-P energy: -14.457
tors. eta vs tors. theta energy: -19.594
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 244
Temperature: 1.221429
Total energy: -237.534387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.534387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.235351 (E_RNA)
where:
Base-Base interactions energy: -172.408
where: short stacking energy: -77.278
Base-Backbone interact. energy: 2.284
local terms energy: -70.111399
where:
bonds (distance) C4'-P energy: -13.360
bonds (distance) P-C4' energy: -9.411
flat angles C4'-P-C4' energy: -16.836
flat angles P-C4'-P energy: -13.640
tors. eta vs tors. theta energy: -16.865
Dist. restrs. and SS energy: 2.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 244
Temperature: 1.285714
Total energy: -225.104783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.104783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.958990 (E_RNA)
where:
Base-Base interactions energy: -156.738
where: short stacking energy: -76.020
Base-Backbone interact. energy: -0.665
local terms energy: -75.556485
where:
bonds (distance) C4'-P energy: -17.314
bonds (distance) P-C4' energy: -13.594
flat angles C4'-P-C4' energy: -17.485
flat angles P-C4'-P energy: -12.585
tors. eta vs tors. theta energy: -14.578
Dist. restrs. and SS energy: 7.854 (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: 3
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -212.456520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.456520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.195506 (E_RNA)
where:
Base-Base interactions energy: -149.220
where: short stacking energy: -49.472
Base-Backbone interact. energy: 1.141
local terms energy: -73.116884
where:
bonds (distance) C4'-P energy: -11.495
bonds (distance) P-C4' energy: -16.440
flat angles C4'-P-C4' energy: -20.434
flat angles P-C4'-P energy: -11.115
tors. eta vs tors. theta energy: -13.633
Dist. restrs. and SS energy: 8.739 (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: 8
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -348.201677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.201677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.446578 (E_RNA)
where:
Base-Base interactions energy: -250.413
where: short stacking energy: -99.396
Base-Backbone interact. energy: -0.437
local terms energy: -97.596664
where:
bonds (distance) C4'-P energy: -19.890
bonds (distance) P-C4' energy: -20.121
flat angles C4'-P-C4' energy: -20.902
flat angles P-C4'-P energy: -13.891
tors. eta vs tors. theta energy: -22.793
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 245
Temperature: 0.964286
Total energy: -329.692853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.692853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.723973 (E_RNA)
where:
Base-Base interactions energy: -239.705
where: short stacking energy: -97.100
Base-Backbone interact. energy: -1.205
local terms energy: -88.814417
where:
bonds (distance) C4'-P energy: -12.423
bonds (distance) P-C4' energy: -17.118
flat angles C4'-P-C4' energy: -24.178
flat angles P-C4'-P energy: -12.253
tors. eta vs tors. theta energy: -22.843
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 245
Temperature: 1.028571
Total energy: -317.723454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.723454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.790934 (E_RNA)
where:
Base-Base interactions energy: -225.542
where: short stacking energy: -87.986
Base-Backbone interact. energy: -0.403
local terms energy: -91.845889
where:
bonds (distance) C4'-P energy: -17.991
bonds (distance) P-C4' energy: -18.461
flat angles C4'-P-C4' energy: -19.593
flat angles P-C4'-P energy: -12.877
tors. eta vs tors. theta energy: -22.924
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 245
Temperature: 1.092857
Total energy: -278.314497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.314497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.432125 (E_RNA)
where:
Base-Base interactions energy: -191.390
where: short stacking energy: -69.030
Base-Backbone interact. energy: -0.476
local terms energy: -92.565996
where:
bonds (distance) C4'-P energy: -20.083
bonds (distance) P-C4' energy: -20.366
flat angles C4'-P-C4' energy: -17.640
flat angles P-C4'-P energy: -12.389
tors. eta vs tors. theta energy: -22.089
Dist. restrs. and SS energy: 6.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 245
Temperature: 1.157143
Total energy: -276.322590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.322590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.375609 (E_RNA)
where:
Base-Base interactions energy: -199.238
where: short stacking energy: -79.889
Base-Backbone interact. energy: -0.034
local terms energy: -77.103113
where:
bonds (distance) C4'-P energy: -16.641
bonds (distance) P-C4' energy: -17.662
flat angles C4'-P-C4' energy: -18.911
flat angles P-C4'-P energy: -6.950
tors. eta vs tors. theta energy: -16.938
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 245
Temperature: 1.221429
Total energy: -230.262872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.262872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.651694 (E_RNA)
where:
Base-Base interactions energy: -166.341
where: short stacking energy: -59.692
Base-Backbone interact. energy: -0.204
local terms energy: -68.106924
where:
bonds (distance) C4'-P energy: -11.098
bonds (distance) P-C4' energy: -18.890
flat angles C4'-P-C4' energy: -17.183
flat angles P-C4'-P energy: -9.000
tors. eta vs tors. theta energy: -11.936
Dist. restrs. and SS energy: 4.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 245
Temperature: 1.285714
Total energy: -218.177125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.177125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.957239 (E_RNA)
where:
Base-Base interactions energy: -155.338
where: short stacking energy: -62.388
Base-Backbone interact. energy: -0.769
local terms energy: -65.850474
where:
bonds (distance) C4'-P energy: -13.771
bonds (distance) P-C4' energy: -15.739
flat angles C4'-P-C4' energy: -13.924
flat angles P-C4'-P energy: -8.727
tors. eta vs tors. theta energy: -13.689
Dist. restrs. and SS energy: 3.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -184.062182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.062182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.067267 (E_RNA)
where:
Base-Base interactions energy: -124.625
where: short stacking energy: -50.501
Base-Backbone interact. energy: 0.138
local terms energy: -67.580538
where:
bonds (distance) C4'-P energy: -15.746
bonds (distance) P-C4' energy: -15.332
flat angles C4'-P-C4' energy: -16.242
flat angles P-C4'-P energy: -5.184
tors. eta vs tors. theta energy: -15.077
Dist. restrs. and SS energy: 8.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 246
Temperature: 0.900000
Total energy: -349.291414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.291414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.418217 (E_RNA)
where:
Base-Base interactions energy: -254.800
where: short stacking energy: -89.216
Base-Backbone interact. energy: -0.367
local terms energy: -94.250862
where:
bonds (distance) C4'-P energy: -17.088
bonds (distance) P-C4' energy: -19.463
flat angles C4'-P-C4' energy: -21.128
flat angles P-C4'-P energy: -15.266
tors. eta vs tors. theta energy: -21.306
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 246
Temperature: 0.964286
Total energy: -328.876701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.876701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.196181 (E_RNA)
where:
Base-Base interactions energy: -230.187
where: short stacking energy: -96.409
Base-Backbone interact. energy: -0.131
local terms energy: -98.878784
where:
bonds (distance) C4'-P energy: -18.945
bonds (distance) P-C4' energy: -20.408
flat angles C4'-P-C4' energy: -21.470
flat angles P-C4'-P energy: -15.219
tors. eta vs tors. theta energy: -22.836
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 246
Temperature: 1.028571
Total energy: -332.242653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.242653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.314329 (E_RNA)
where:
Base-Base interactions energy: -235.904
where: short stacking energy: -88.439
Base-Backbone interact. energy: 2.169
local terms energy: -98.578855
where:
bonds (distance) C4'-P energy: -18.014
bonds (distance) P-C4' energy: -19.206
flat angles C4'-P-C4' energy: -19.293
flat angles P-C4'-P energy: -18.421
tors. eta vs tors. theta energy: -23.644
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 246
Temperature: 1.092857
Total energy: -284.218459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.218459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.718324 (E_RNA)
where:
Base-Base interactions energy: -202.942
where: short stacking energy: -74.524
Base-Backbone interact. energy: -0.467
local terms energy: -88.309045
where:
bonds (distance) C4'-P energy: -19.301
bonds (distance) P-C4' energy: -17.954
flat angles C4'-P-C4' energy: -16.985
flat angles P-C4'-P energy: -10.116
tors. eta vs tors. theta energy: -23.953
Dist. restrs. and SS energy: 7.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 246
Temperature: 1.157143
Total energy: -278.833054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.833054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.890182 (E_RNA)
where:
Base-Base interactions energy: -195.400
where: short stacking energy: -77.485
Base-Backbone interact. energy: -0.443
local terms energy: -83.047221
where:
bonds (distance) C4'-P energy: -15.498
bonds (distance) P-C4' energy: -18.916
flat angles C4'-P-C4' energy: -20.616
flat angles P-C4'-P energy: -12.035
tors. eta vs tors. theta energy: -15.982
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 246
Temperature: 1.221429
Total energy: -242.855866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.855866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.500178 (E_RNA)
where:
Base-Base interactions energy: -160.245
where: short stacking energy: -65.964
Base-Backbone interact. energy: -0.461
local terms energy: -83.794342
where:
bonds (distance) C4'-P energy: -16.364
bonds (distance) P-C4' energy: -20.100
flat angles C4'-P-C4' energy: -16.433
flat angles P-C4'-P energy: -14.028
tors. eta vs tors. theta energy: -16.869
Dist. restrs. and SS energy: 1.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 246
Temperature: 1.285714
Total energy: -220.205229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.205229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.146559 (E_RNA)
where:
Base-Base interactions energy: -151.652
where: short stacking energy: -54.944
Base-Backbone interact. energy: 0.635
local terms energy: -71.129960
where:
bonds (distance) C4'-P energy: -15.394
bonds (distance) P-C4' energy: -16.362
flat angles C4'-P-C4' energy: -16.193
flat angles P-C4'-P energy: -8.283
tors. eta vs tors. theta energy: -14.898
Dist. restrs. and SS energy: 1.941 (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: 3
=====================================
Write number: 246
Temperature: 1.350000
Total energy: -196.310551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.310551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.078262 (E_RNA)
where:
Base-Base interactions energy: -129.331
where: short stacking energy: -47.221
Base-Backbone interact. energy: -0.839
local terms energy: -68.908430
where:
bonds (distance) C4'-P energy: -15.790
bonds (distance) P-C4' energy: -19.069
flat angles C4'-P-C4' energy: -14.125
flat angles P-C4'-P energy: -9.827
tors. eta vs tors. theta energy: -10.098
Dist. restrs. and SS energy: 2.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -345.253614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.253614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.401576 (E_RNA)
where:
Base-Base interactions energy: -250.253
where: short stacking energy: -97.911
Base-Backbone interact. energy: -0.264
local terms energy: -94.885034
where:
bonds (distance) C4'-P energy: -19.210
bonds (distance) P-C4' energy: -19.816
flat angles C4'-P-C4' energy: -20.543
flat angles P-C4'-P energy: -14.444
tors. eta vs tors. theta energy: -20.872
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 247
Temperature: 0.964286
Total energy: -322.827221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.827221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.007821 (E_RNA)
where:
Base-Base interactions energy: -226.562
where: short stacking energy: -88.696
Base-Backbone interact. energy: 0.677
local terms energy: -97.122870
where:
bonds (distance) C4'-P energy: -16.258
bonds (distance) P-C4' energy: -22.842
flat angles C4'-P-C4' energy: -19.105
flat angles P-C4'-P energy: -16.332
tors. eta vs tors. theta energy: -22.585
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 247
Temperature: 1.028571
Total energy: -321.041351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.041351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.097669 (E_RNA)
where:
Base-Base interactions energy: -227.191
where: short stacking energy: -90.815
Base-Backbone interact. energy: -1.351
local terms energy: -92.555563
where:
bonds (distance) C4'-P energy: -15.912
bonds (distance) P-C4' energy: -18.452
flat angles C4'-P-C4' energy: -19.726
flat angles P-C4'-P energy: -14.915
tors. eta vs tors. theta energy: -23.550
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 247
Temperature: 1.092857
Total energy: -305.672165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.672165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.410664 (E_RNA)
where:
Base-Base interactions energy: -215.097
where: short stacking energy: -89.341
Base-Backbone interact. energy: -1.064
local terms energy: -96.249637
where:
bonds (distance) C4'-P energy: -19.604
bonds (distance) P-C4' energy: -18.685
flat angles C4'-P-C4' energy: -21.769
flat angles P-C4'-P energy: -14.273
tors. eta vs tors. theta energy: -21.919
Dist. restrs. and SS energy: 6.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 247
Temperature: 1.157143
Total energy: -287.099830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.099830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.227089 (E_RNA)
where:
Base-Base interactions energy: -200.942
where: short stacking energy: -76.517
Base-Backbone interact. energy: -0.469
local terms energy: -85.816052
where:
bonds (distance) C4'-P energy: -15.408
bonds (distance) P-C4' energy: -21.045
flat angles C4'-P-C4' energy: -20.755
flat angles P-C4'-P energy: -9.417
tors. eta vs tors. theta energy: -19.191
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 247
Temperature: 1.221429
Total energy: -231.176096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.176096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.877340 (E_RNA)
where:
Base-Base interactions energy: -167.236
where: short stacking energy: -59.543
Base-Backbone interact. energy: -1.345
local terms energy: -65.296305
where:
bonds (distance) C4'-P energy: -15.367
bonds (distance) P-C4' energy: -14.501
flat angles C4'-P-C4' energy: -11.848
flat angles P-C4'-P energy: -12.240
tors. eta vs tors. theta energy: -11.340
Dist. restrs. and SS energy: 2.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 247
Temperature: 1.285714
Total energy: -243.201243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.201243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.541981 (E_RNA)
where:
Base-Base interactions energy: -180.681
where: short stacking energy: -68.795
Base-Backbone interact. energy: 2.014
local terms energy: -66.875312
where:
bonds (distance) C4'-P energy: -3.396
bonds (distance) P-C4' energy: -18.237
flat angles C4'-P-C4' energy: -17.448
flat angles P-C4'-P energy: -12.317
tors. eta vs tors. theta energy: -15.476
Dist. restrs. and SS energy: 2.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 247
Temperature: 1.350000
Total energy: -201.660387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.660387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.549732 (E_RNA)
where:
Base-Base interactions energy: -135.834
where: short stacking energy: -52.031
Base-Backbone interact. energy: -0.042
local terms energy: -68.673729
where:
bonds (distance) C4'-P energy: -10.210
bonds (distance) P-C4' energy: -17.993
flat angles C4'-P-C4' energy: -21.676
flat angles P-C4'-P energy: -8.295
tors. eta vs tors. theta energy: -10.499
Dist. restrs. and SS energy: 2.889 (S_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: 248
Temperature: 0.900000
Total energy: -329.550074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.550074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.683565 (E_RNA)
where:
Base-Base interactions energy: -229.791
where: short stacking energy: -90.467
Base-Backbone interact. energy: -0.117
local terms energy: -99.775631
where:
bonds (distance) C4'-P energy: -20.651
bonds (distance) P-C4' energy: -15.886
flat angles C4'-P-C4' energy: -19.910
flat angles P-C4'-P energy: -18.840
tors. eta vs tors. theta energy: -24.488
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 248
Temperature: 0.964286
Total energy: -342.110557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.110557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.211928 (E_RNA)
where:
Base-Base interactions energy: -250.763
where: short stacking energy: -96.952
Base-Backbone interact. energy: -0.672
local terms energy: -90.777369
where:
bonds (distance) C4'-P energy: -16.466
bonds (distance) P-C4' energy: -17.982
flat angles C4'-P-C4' energy: -20.179
flat angles P-C4'-P energy: -14.932
tors. eta vs tors. theta energy: -21.218
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 248
Temperature: 1.028571
Total energy: -317.899276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.899276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.246259 (E_RNA)
where:
Base-Base interactions energy: -218.007
where: short stacking energy: -91.056
Base-Backbone interact. energy: -0.299
local terms energy: -99.940149
where:
bonds (distance) C4'-P energy: -18.569
bonds (distance) P-C4' energy: -19.518
flat angles C4'-P-C4' energy: -20.495
flat angles P-C4'-P energy: -15.742
tors. eta vs tors. theta energy: -25.615
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 248
Temperature: 1.092857
Total energy: -306.096189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.096189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.999389 (E_RNA)
where:
Base-Base interactions energy: -218.728
where: short stacking energy: -90.905
Base-Backbone interact. energy: 0.693
local terms energy: -96.964607
where:
bonds (distance) C4'-P energy: -21.454
bonds (distance) P-C4' energy: -18.274
flat angles C4'-P-C4' energy: -21.146
flat angles P-C4'-P energy: -12.048
tors. eta vs tors. theta energy: -24.042
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: 5, replica: 6
=====================================
Write number: 248
Temperature: 1.157143
Total energy: -282.329567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.329567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.531686 (E_RNA)
where:
Base-Base interactions energy: -203.738
where: short stacking energy: -83.573
Base-Backbone interact. energy: -0.175
local terms energy: -78.619377
where:
bonds (distance) C4'-P energy: -15.722
bonds (distance) P-C4' energy: -19.559
flat angles C4'-P-C4' energy: -12.854
flat angles P-C4'-P energy: -9.912
tors. eta vs tors. theta energy: -20.572
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 248
Temperature: 1.221429
Total energy: -247.511848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.511848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.685518 (E_RNA)
where:
Base-Base interactions energy: -170.019
where: short stacking energy: -67.589
Base-Backbone interact. energy: -0.774
local terms energy: -80.892445
where:
bonds (distance) C4'-P energy: -16.260
bonds (distance) P-C4' energy: -17.097
flat angles C4'-P-C4' energy: -18.022
flat angles P-C4'-P energy: -13.618
tors. eta vs tors. theta energy: -15.896
Dist. restrs. and SS energy: 4.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 248
Temperature: 1.285714
Total energy: -233.552148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.552148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.405494 (E_RNA)
where:
Base-Base interactions energy: -158.128
where: short stacking energy: -60.584
Base-Backbone interact. energy: -0.250
local terms energy: -77.027274
where:
bonds (distance) C4'-P energy: -16.839
bonds (distance) P-C4' energy: -18.476
flat angles C4'-P-C4' energy: -13.928
flat angles P-C4'-P energy: -11.403
tors. eta vs tors. theta energy: -16.382
Dist. restrs. and SS energy: 1.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -224.664945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.664945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.754732 (E_RNA)
where:
Base-Base interactions energy: -151.414
where: short stacking energy: -60.556
Base-Backbone interact. energy: -0.090
local terms energy: -77.250271
where:
bonds (distance) C4'-P energy: -22.047
bonds (distance) P-C4' energy: -18.417
flat angles C4'-P-C4' energy: -19.470
flat angles P-C4'-P energy: -7.064
tors. eta vs tors. theta energy: -10.253
Dist. restrs. and SS energy: 4.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -338.236939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.236939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.404806 (E_RNA)
where:
Base-Base interactions energy: -235.692
where: short stacking energy: -92.144
Base-Backbone interact. energy: -0.638
local terms energy: -102.075101
where:
bonds (distance) C4'-P energy: -21.107
bonds (distance) P-C4' energy: -18.765
flat angles C4'-P-C4' energy: -22.077
flat angles P-C4'-P energy: -14.183
tors. eta vs tors. theta energy: -25.944
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 249
Temperature: 0.964286
Total energy: -345.586754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.586754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.601249 (E_RNA)
where:
Base-Base interactions energy: -244.315
where: short stacking energy: -94.049
Base-Backbone interact. energy: -0.716
local terms energy: -100.570850
where:
bonds (distance) C4'-P energy: -19.377
bonds (distance) P-C4' energy: -18.055
flat angles C4'-P-C4' energy: -21.192
flat angles P-C4'-P energy: -19.119
tors. eta vs tors. theta energy: -22.828
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 249
Temperature: 1.028571
Total energy: -324.227345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.227345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.245227 (E_RNA)
where:
Base-Base interactions energy: -233.870
where: short stacking energy: -98.533
Base-Backbone interact. energy: -0.617
local terms energy: -89.757735
where:
bonds (distance) C4'-P energy: -13.245
bonds (distance) P-C4' energy: -15.257
flat angles C4'-P-C4' energy: -17.931
flat angles P-C4'-P energy: -18.609
tors. eta vs tors. theta energy: -24.716
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 249
Temperature: 1.092857
Total energy: -291.168190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.168190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.325664 (E_RNA)
where:
Base-Base interactions energy: -200.460
where: short stacking energy: -84.285
Base-Backbone interact. energy: -0.111
local terms energy: -90.754685
where:
bonds (distance) C4'-P energy: -17.979
bonds (distance) P-C4' energy: -18.147
flat angles C4'-P-C4' energy: -20.494
flat angles P-C4'-P energy: -11.902
tors. eta vs tors. theta energy: -22.232
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 249
Temperature: 1.157143
Total energy: -285.233112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.233112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.493535 (E_RNA)
where:
Base-Base interactions energy: -211.730
where: short stacking energy: -85.352
Base-Backbone interact. energy: -0.416
local terms energy: -82.346886
where:
bonds (distance) C4'-P energy: -14.992
bonds (distance) P-C4' energy: -17.360
flat angles C4'-P-C4' energy: -19.777
flat angles P-C4'-P energy: -9.694
tors. eta vs tors. theta energy: -20.524
Dist. restrs. and SS energy: 9.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 249
Temperature: 1.221429
Total energy: -248.035942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.035942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.066763 (E_RNA)
where:
Base-Base interactions energy: -177.624
where: short stacking energy: -64.518
Base-Backbone interact. energy: -1.452
local terms energy: -72.991520
where:
bonds (distance) C4'-P energy: -15.342
bonds (distance) P-C4' energy: -18.876
flat angles C4'-P-C4' energy: -17.260
flat angles P-C4'-P energy: -8.250
tors. eta vs tors. theta energy: -13.264
Dist. restrs. and SS energy: 4.031 (S_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: 249
Temperature: 1.285714
Total energy: -216.106176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.106176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.545747 (E_RNA)
where:
Base-Base interactions energy: -148.733
where: short stacking energy: -58.131
Base-Backbone interact. energy: 0.791
local terms energy: -71.604410
where:
bonds (distance) C4'-P energy: -15.271
bonds (distance) P-C4' energy: -18.917
flat angles C4'-P-C4' energy: -14.861
flat angles P-C4'-P energy: -5.392
tors. eta vs tors. theta energy: -17.163
Dist. restrs. and SS energy: 3.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 249
Temperature: 1.350000
Total energy: -232.095039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.095039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.818995 (E_RNA)
where:
Base-Base interactions energy: -169.852
where: short stacking energy: -64.462
Base-Backbone interact. energy: 0.136
local terms energy: -63.102739
where:
bonds (distance) C4'-P energy: -10.273
bonds (distance) P-C4' energy: -14.221
flat angles C4'-P-C4' energy: -18.876
flat angles P-C4'-P energy: -11.822
tors. eta vs tors. theta energy: -7.911
Dist. restrs. and SS energy: 0.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 250
Temperature: 0.900000
Total energy: -343.485534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.485534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.490565 (E_RNA)
where:
Base-Base interactions energy: -246.279
where: short stacking energy: -91.822
Base-Backbone interact. energy: 0.049
local terms energy: -97.261147
where:
bonds (distance) C4'-P energy: -16.483
bonds (distance) P-C4' energy: -19.618
flat angles C4'-P-C4' energy: -23.602
flat angles P-C4'-P energy: -12.804
tors. eta vs tors. theta energy: -24.754
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 250
Temperature: 0.964286
Total energy: -335.571769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.571769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.683048 (E_RNA)
where:
Base-Base interactions energy: -239.148
where: short stacking energy: -97.601
Base-Backbone interact. energy: 0.140
local terms energy: -96.675243
where:
bonds (distance) C4'-P energy: -18.226
bonds (distance) P-C4' energy: -19.957
flat angles C4'-P-C4' energy: -18.534
flat angles P-C4'-P energy: -17.543
tors. eta vs tors. theta energy: -22.415
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 250
Temperature: 1.028571
Total energy: -318.577987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.577987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.820193 (E_RNA)
where:
Base-Base interactions energy: -226.233
where: short stacking energy: -85.372
Base-Backbone interact. energy: -0.149
local terms energy: -92.437595
where:
bonds (distance) C4'-P energy: -16.652
bonds (distance) P-C4' energy: -17.660
flat angles C4'-P-C4' energy: -21.558
flat angles P-C4'-P energy: -14.017
tors. eta vs tors. theta energy: -22.552
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 250
Temperature: 1.092857
Total energy: -294.076907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.076907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.092661 (E_RNA)
where:
Base-Base interactions energy: -210.396
where: short stacking energy: -80.537
Base-Backbone interact. energy: -0.598
local terms energy: -83.099178
where:
bonds (distance) C4'-P energy: -20.117
bonds (distance) P-C4' energy: -11.568
flat angles C4'-P-C4' energy: -17.421
flat angles P-C4'-P energy: -10.871
tors. eta vs tors. theta energy: -23.123
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 250
Temperature: 1.157143
Total energy: -289.434971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.434971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.053855 (E_RNA)
where:
Base-Base interactions energy: -207.698
where: short stacking energy: -79.017
Base-Backbone interact. energy: -0.538
local terms energy: -86.817613
where:
bonds (distance) C4'-P energy: -17.195
bonds (distance) P-C4' energy: -17.784
flat angles C4'-P-C4' energy: -20.741
flat angles P-C4'-P energy: -11.430
tors. eta vs tors. theta energy: -19.668
Dist. restrs. and SS energy: 5.619 (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: 2
=====================================
Write number: 250
Temperature: 1.221429
Total energy: -250.238626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.238626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.539271 (E_RNA)
where:
Base-Base interactions energy: -192.083
where: short stacking energy: -66.904
Base-Backbone interact. energy: 1.583
local terms energy: -64.038693
where:
bonds (distance) C4'-P energy: -17.488
bonds (distance) P-C4' energy: -11.496
flat angles C4'-P-C4' energy: -17.393
flat angles P-C4'-P energy: -5.007
tors. eta vs tors. theta energy: -12.654
Dist. restrs. and SS energy: 4.301 (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: 4
=====================================
Write number: 250
Temperature: 1.285714
Total energy: -253.123066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.123066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.391041 (E_RNA)
where:
Base-Base interactions energy: -177.452
where: short stacking energy: -73.566
Base-Backbone interact. energy: -0.428
local terms energy: -75.511514
where:
bonds (distance) C4'-P energy: -20.857
bonds (distance) P-C4' energy: -21.584
flat angles C4'-P-C4' energy: -16.311
flat angles P-C4'-P energy: -5.526
tors. eta vs tors. theta energy: -11.234
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -199.462117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.462117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.081386 (E_RNA)
where:
Base-Base interactions energy: -131.868
where: short stacking energy: -52.800
Base-Backbone interact. energy: -0.253
local terms energy: -73.960059
where:
bonds (distance) C4'-P energy: -17.898
bonds (distance) P-C4' energy: -16.358
flat angles C4'-P-C4' energy: -17.211
flat angles P-C4'-P energy: -12.794
tors. eta vs tors. theta energy: -9.699
Dist. restrs. and SS energy: 6.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -349.048636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.048636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.058389 (E_RNA)
where:
Base-Base interactions energy: -251.898
where: short stacking energy: -98.365
Base-Backbone interact. energy: -0.864
local terms energy: -96.296651
where:
bonds (distance) C4'-P energy: -20.267
bonds (distance) P-C4' energy: -18.127
flat angles C4'-P-C4' energy: -19.538
flat angles P-C4'-P energy: -14.406
tors. eta vs tors. theta energy: -23.959
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 251
Temperature: 0.964286
Total energy: -331.366266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.366266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.598594 (E_RNA)
where:
Base-Base interactions energy: -236.228
where: short stacking energy: -92.241
Base-Backbone interact. energy: 0.708
local terms energy: -96.078043
where:
bonds (distance) C4'-P energy: -16.706
bonds (distance) P-C4' energy: -21.658
flat angles C4'-P-C4' energy: -24.617
flat angles P-C4'-P energy: -10.631
tors. eta vs tors. theta energy: -22.465
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 251
Temperature: 1.028571
Total energy: -317.298499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.298499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.314330 (E_RNA)
where:
Base-Base interactions energy: -226.409
where: short stacking energy: -91.663
Base-Backbone interact. energy: 1.302
local terms energy: -92.207292
where:
bonds (distance) C4'-P energy: -19.053
bonds (distance) P-C4' energy: -17.209
flat angles C4'-P-C4' energy: -18.488
flat angles P-C4'-P energy: -14.486
tors. eta vs tors. theta energy: -22.971
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 251
Temperature: 1.092857
Total energy: -302.052913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.052913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.227886 (E_RNA)
where:
Base-Base interactions energy: -214.875
where: short stacking energy: -97.595
Base-Backbone interact. energy: -0.953
local terms energy: -86.399996
where:
bonds (distance) C4'-P energy: -13.636
bonds (distance) P-C4' energy: -17.075
flat angles C4'-P-C4' energy: -15.193
flat angles P-C4'-P energy: -16.426
tors. eta vs tors. theta energy: -24.070
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 251
Temperature: 1.157143
Total energy: -275.485121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.485121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.249781 (E_RNA)
where:
Base-Base interactions energy: -190.931
where: short stacking energy: -81.353
Base-Backbone interact. energy: 3.111
local terms energy: -94.429942
where:
bonds (distance) C4'-P energy: -18.698
bonds (distance) P-C4' energy: -19.520
flat angles C4'-P-C4' energy: -22.610
flat angles P-C4'-P energy: -8.052
tors. eta vs tors. theta energy: -25.550
Dist. restrs. and SS energy: 6.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 251
Temperature: 1.221429
Total energy: -263.366052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.366052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.436245 (E_RNA)
where:
Base-Base interactions energy: -184.174
where: short stacking energy: -69.125
Base-Backbone interact. energy: 2.444
local terms energy: -81.706795
where:
bonds (distance) C4'-P energy: -12.822
bonds (distance) P-C4' energy: -19.836
flat angles C4'-P-C4' energy: -20.596
flat angles P-C4'-P energy: -11.502
tors. eta vs tors. theta energy: -16.949
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 251
Temperature: 1.285714
Total energy: -237.084677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.084677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.145430 (E_RNA)
where:
Base-Base interactions energy: -173.776
where: short stacking energy: -56.986
Base-Backbone interact. energy: -0.705
local terms energy: -67.664368
where:
bonds (distance) C4'-P energy: -13.231
bonds (distance) P-C4' energy: -18.110
flat angles C4'-P-C4' energy: -16.106
flat angles P-C4'-P energy: -7.292
tors. eta vs tors. theta energy: -12.926
Dist. restrs. and SS energy: 5.061 (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: 3
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -216.986682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.986682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.206109 (E_RNA)
where:
Base-Base interactions energy: -152.771
where: short stacking energy: -52.954
Base-Backbone interact. energy: -2.850
local terms energy: -65.584335
where:
bonds (distance) C4'-P energy: -18.184
bonds (distance) P-C4' energy: -17.352
flat angles C4'-P-C4' energy: -12.277
flat angles P-C4'-P energy: -5.662
tors. eta vs tors. theta energy: -12.110
Dist. restrs. and SS energy: 4.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 252
Temperature: 0.900000
Total energy: -342.577052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.577052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.623054 (E_RNA)
where:
Base-Base interactions energy: -246.035
where: short stacking energy: -98.133
Base-Backbone interact. energy: -0.225
local terms energy: -96.362537
where:
bonds (distance) C4'-P energy: -20.619
bonds (distance) P-C4' energy: -22.299
flat angles C4'-P-C4' energy: -19.382
flat angles P-C4'-P energy: -12.205
tors. eta vs tors. theta energy: -21.858
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 252
Temperature: 0.964286
Total energy: -333.143377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.143377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.173504 (E_RNA)
where:
Base-Base interactions energy: -241.860
where: short stacking energy: -94.476
Base-Backbone interact. energy: 0.187
local terms energy: -91.501143
where:
bonds (distance) C4'-P energy: -16.364
bonds (distance) P-C4' energy: -20.473
flat angles C4'-P-C4' energy: -18.237
flat angles P-C4'-P energy: -13.209
tors. eta vs tors. theta energy: -23.219
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 252
Temperature: 1.028571
Total energy: -328.899578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.899578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.017285 (E_RNA)
where:
Base-Base interactions energy: -234.640
where: short stacking energy: -86.476
Base-Backbone interact. energy: -0.244
local terms energy: -94.132893
where:
bonds (distance) C4'-P energy: -19.413
bonds (distance) P-C4' energy: -13.394
flat angles C4'-P-C4' energy: -21.039
flat angles P-C4'-P energy: -12.830
tors. eta vs tors. theta energy: -27.456
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 252
Temperature: 1.092857
Total energy: -308.983136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.983136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.139140 (E_RNA)
where:
Base-Base interactions energy: -214.396
where: short stacking energy: -91.638
Base-Backbone interact. energy: 0.606
local terms energy: -95.348966
where:
bonds (distance) C4'-P energy: -18.707
bonds (distance) P-C4' energy: -14.777
flat angles C4'-P-C4' energy: -19.645
flat angles P-C4'-P energy: -16.475
tors. eta vs tors. theta energy: -25.746
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 252
Temperature: 1.157143
Total energy: -280.938617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.938617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.115216 (E_RNA)
where:
Base-Base interactions energy: -202.556
where: short stacking energy: -80.359
Base-Backbone interact. energy: -1.551
local terms energy: -83.008153
where:
bonds (distance) C4'-P energy: -13.579
bonds (distance) P-C4' energy: -18.652
flat angles C4'-P-C4' energy: -20.236
flat angles P-C4'-P energy: -8.652
tors. eta vs tors. theta energy: -21.888
Dist. restrs. and SS energy: 6.177 (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: 4
=====================================
Write number: 252
Temperature: 1.221429
Total energy: -255.236653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.236653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.370812 (E_RNA)
where:
Base-Base interactions energy: -182.600
where: short stacking energy: -77.219
Base-Backbone interact. energy: -0.027
local terms energy: -72.743579
where:
bonds (distance) C4'-P energy: -13.671
bonds (distance) P-C4' energy: -10.701
flat angles C4'-P-C4' energy: -20.155
flat angles P-C4'-P energy: -14.377
tors. eta vs tors. theta energy: -13.839
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 252
Temperature: 1.285714
Total energy: -237.072242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.072242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.818387 (E_RNA)
where:
Base-Base interactions energy: -162.423
where: short stacking energy: -71.020
Base-Backbone interact. energy: -1.184
local terms energy: -80.211368
where:
bonds (distance) C4'-P energy: -17.693
bonds (distance) P-C4' energy: -18.129
flat angles C4'-P-C4' energy: -19.714
flat angles P-C4'-P energy: -12.189
tors. eta vs tors. theta energy: -12.486
Dist. restrs. and SS energy: 6.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 252
Temperature: 1.350000
Total energy: -218.389288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.389288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.116361 (E_RNA)
where:
Base-Base interactions energy: -168.676
where: short stacking energy: -63.727
Base-Backbone interact. energy: -0.552
local terms energy: -55.888082
where:
bonds (distance) C4'-P energy: -12.439
bonds (distance) P-C4' energy: -10.127
flat angles C4'-P-C4' energy: -12.224
flat angles P-C4'-P energy: -9.870
tors. eta vs tors. theta energy: -11.228
Dist. restrs. and SS energy: 6.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 253
Temperature: 0.900000
Total energy: -342.172247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.172247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.277710 (E_RNA)
where:
Base-Base interactions energy: -242.409
where: short stacking energy: -95.541
Base-Backbone interact. energy: -0.379
local terms energy: -99.489561
where:
bonds (distance) C4'-P energy: -19.993
bonds (distance) P-C4' energy: -19.776
flat angles C4'-P-C4' energy: -22.509
flat angles P-C4'-P energy: -14.886
tors. eta vs tors. theta energy: -22.325
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 253
Temperature: 0.964286
Total energy: -337.521414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.521414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.557069 (E_RNA)
where:
Base-Base interactions energy: -247.670
where: short stacking energy: -95.590
Base-Backbone interact. energy: -0.380
local terms energy: -89.506972
where:
bonds (distance) C4'-P energy: -14.200
bonds (distance) P-C4' energy: -17.187
flat angles C4'-P-C4' energy: -20.771
flat angles P-C4'-P energy: -15.255
tors. eta vs tors. theta energy: -22.095
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 253
Temperature: 1.028571
Total energy: -322.838111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.838111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.355038 (E_RNA)
where:
Base-Base interactions energy: -227.489
where: short stacking energy: -90.881
Base-Backbone interact. energy: 0.768
local terms energy: -96.634131
where:
bonds (distance) C4'-P energy: -17.384
bonds (distance) P-C4' energy: -19.069
flat angles C4'-P-C4' energy: -21.102
flat angles P-C4'-P energy: -12.708
tors. eta vs tors. theta energy: -26.371
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 253
Temperature: 1.092857
Total energy: -302.125405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.125405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.126458 (E_RNA)
where:
Base-Base interactions energy: -217.610
where: short stacking energy: -92.561
Base-Backbone interact. energy: 0.181
local terms energy: -84.697382
where:
bonds (distance) C4'-P energy: -14.663
bonds (distance) P-C4' energy: -19.087
flat angles C4'-P-C4' energy: -19.549
flat angles P-C4'-P energy: -7.679
tors. eta vs tors. theta energy: -23.720
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 253
Temperature: 1.157143
Total energy: -257.793447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.793447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.447291 (E_RNA)
where:
Base-Base interactions energy: -186.601
where: short stacking energy: -68.309
Base-Backbone interact. energy: -0.577
local terms energy: -79.269289
where:
bonds (distance) C4'-P energy: -18.193
bonds (distance) P-C4' energy: -16.189
flat angles C4'-P-C4' energy: -16.447
flat angles P-C4'-P energy: -12.234
tors. eta vs tors. theta energy: -16.206
Dist. restrs. and SS energy: 8.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 253
Temperature: 1.221429
Total energy: -227.378039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.378039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.310801 (E_RNA)
where:
Base-Base interactions energy: -154.053
where: short stacking energy: -55.680
Base-Backbone interact. energy: -1.349
local terms energy: -72.909097
where:
bonds (distance) C4'-P energy: -16.190
bonds (distance) P-C4' energy: -18.000
flat angles C4'-P-C4' energy: -17.079
flat angles P-C4'-P energy: -16.014
tors. eta vs tors. theta energy: -5.627
Dist. restrs. and SS energy: 0.933 (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: 3
=====================================
Write number: 253
Temperature: 1.285714
Total energy: -204.251940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.251940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.326277 (E_RNA)
where:
Base-Base interactions energy: -142.298
where: short stacking energy: -58.562
Base-Backbone interact. energy: -1.060
local terms energy: -68.967635
where:
bonds (distance) C4'-P energy: -14.674
bonds (distance) P-C4' energy: -16.604
flat angles C4'-P-C4' energy: -17.343
flat angles P-C4'-P energy: -3.719
tors. eta vs tors. theta energy: -16.628
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: 8, replica: 2
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -218.769453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.769453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.439551 (E_RNA)
where:
Base-Base interactions energy: -157.418
where: short stacking energy: -60.956
Base-Backbone interact. energy: -0.584
local terms energy: -66.437714
where:
bonds (distance) C4'-P energy: -9.949
bonds (distance) P-C4' energy: -17.393
flat angles C4'-P-C4' energy: -17.184
flat angles P-C4'-P energy: -6.409
tors. eta vs tors. theta energy: -15.503
Dist. restrs. and SS energy: 5.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 254
Temperature: 0.900000
Total energy: -336.873663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.873663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.972575 (E_RNA)
where:
Base-Base interactions energy: -236.844
where: short stacking energy: -92.933
Base-Backbone interact. energy: -0.450
local terms energy: -99.679052
where:
bonds (distance) C4'-P energy: -17.395
bonds (distance) P-C4' energy: -23.325
flat angles C4'-P-C4' energy: -20.268
flat angles P-C4'-P energy: -14.800
tors. eta vs tors. theta energy: -23.891
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 254
Temperature: 0.964286
Total energy: -336.834363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.834363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.021937 (E_RNA)
where:
Base-Base interactions energy: -243.425
where: short stacking energy: -92.455
Base-Backbone interact. energy: -0.517
local terms energy: -93.079684
where:
bonds (distance) C4'-P energy: -17.102
bonds (distance) P-C4' energy: -18.621
flat angles C4'-P-C4' energy: -21.534
flat angles P-C4'-P energy: -12.602
tors. eta vs tors. theta energy: -23.220
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 254
Temperature: 1.028571
Total energy: -341.732050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.732050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.873609 (E_RNA)
where:
Base-Base interactions energy: -246.203
where: short stacking energy: -101.105
Base-Backbone interact. energy: 1.487
local terms energy: -97.158201
where:
bonds (distance) C4'-P energy: -17.269
bonds (distance) P-C4' energy: -19.928
flat angles C4'-P-C4' energy: -20.761
flat angles P-C4'-P energy: -12.874
tors. eta vs tors. theta energy: -26.326
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 254
Temperature: 1.092857
Total energy: -296.643608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.643608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.757689 (E_RNA)
where:
Base-Base interactions energy: -211.128
where: short stacking energy: -82.536
Base-Backbone interact. energy: -0.124
local terms energy: -85.505266
where:
bonds (distance) C4'-P energy: -17.162
bonds (distance) P-C4' energy: -17.200
flat angles C4'-P-C4' energy: -17.712
flat angles P-C4'-P energy: -11.901
tors. eta vs tors. theta energy: -21.532
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 254
Temperature: 1.157143
Total energy: -295.124748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.124748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.057189 (E_RNA)
where:
Base-Base interactions energy: -209.586
where: short stacking energy: -83.968
Base-Backbone interact. energy: -1.123
local terms energy: -93.348720
where:
bonds (distance) C4'-P energy: -19.243
bonds (distance) P-C4' energy: -19.775
flat angles C4'-P-C4' energy: -17.491
flat angles P-C4'-P energy: -11.872
tors. eta vs tors. theta energy: -24.967
Dist. restrs. and SS energy: 8.932 (S_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: 254
Temperature: 1.221429
Total energy: -244.866186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.866186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.148730 (E_RNA)
where:
Base-Base interactions energy: -166.156
where: short stacking energy: -70.129
Base-Backbone interact. energy: -0.283
local terms energy: -78.709679
where:
bonds (distance) C4'-P energy: -19.865
bonds (distance) P-C4' energy: -19.242
flat angles C4'-P-C4' energy: -17.931
flat angles P-C4'-P energy: -7.086
tors. eta vs tors. theta energy: -14.585
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 254
Temperature: 1.285714
Total energy: -221.766832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.766832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.706722 (E_RNA)
where:
Base-Base interactions energy: -151.008
where: short stacking energy: -61.122
Base-Backbone interact. energy: -0.353
local terms energy: -72.345613
where:
bonds (distance) C4'-P energy: -14.259
bonds (distance) P-C4' energy: -18.794
flat angles C4'-P-C4' energy: -16.150
flat angles P-C4'-P energy: -12.824
tors. eta vs tors. theta energy: -10.319
Dist. restrs. and SS energy: 1.940 (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: 2
=====================================
Write number: 254
Temperature: 1.350000
Total energy: -210.898608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.898608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.733109 (E_RNA)
where:
Base-Base interactions energy: -150.249
where: short stacking energy: -52.172
Base-Backbone interact. energy: -0.488
local terms energy: -64.996272
where:
bonds (distance) C4'-P energy: -19.252
bonds (distance) P-C4' energy: -15.677
flat angles C4'-P-C4' energy: -14.099
flat angles P-C4'-P energy: -9.382
tors. eta vs tors. theta energy: -6.587
Dist. restrs. and SS energy: 4.835 (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: 7
=====================================
Write number: 255
Temperature: 0.900000
Total energy: -338.151110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.151110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.196632 (E_RNA)
where:
Base-Base interactions energy: -238.174
where: short stacking energy: -91.871
Base-Backbone interact. energy: -0.077
local terms energy: -99.945629
where:
bonds (distance) C4'-P energy: -20.618
bonds (distance) P-C4' energy: -20.799
flat angles C4'-P-C4' energy: -20.318
flat angles P-C4'-P energy: -14.974
tors. eta vs tors. theta energy: -23.237
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 255
Temperature: 0.964286
Total energy: -340.013118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.013118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.156434 (E_RNA)
where:
Base-Base interactions energy: -244.473
where: short stacking energy: -95.884
Base-Backbone interact. energy: 0.076
local terms energy: -95.759171
where:
bonds (distance) C4'-P energy: -17.496
bonds (distance) P-C4' energy: -18.853
flat angles C4'-P-C4' energy: -18.858
flat angles P-C4'-P energy: -14.770
tors. eta vs tors. theta energy: -25.782
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 255
Temperature: 1.028571
Total energy: -325.585989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.585989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.995752 (E_RNA)
where:
Base-Base interactions energy: -231.271
where: short stacking energy: -96.712
Base-Backbone interact. energy: -0.613
local terms energy: -94.111944
where:
bonds (distance) C4'-P energy: -21.797
bonds (distance) P-C4' energy: -13.969
flat angles C4'-P-C4' energy: -20.148
flat angles P-C4'-P energy: -11.962
tors. eta vs tors. theta energy: -26.236
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 255
Temperature: 1.092857
Total energy: -292.184087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.184087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.711766 (E_RNA)
where:
Base-Base interactions energy: -210.788
where: short stacking energy: -88.976
Base-Backbone interact. energy: -0.789
local terms energy: -89.135711
where:
bonds (distance) C4'-P energy: -19.753
bonds (distance) P-C4' energy: -18.065
flat angles C4'-P-C4' energy: -22.469
flat angles P-C4'-P energy: -8.467
tors. eta vs tors. theta energy: -20.381
Dist. restrs. and SS energy: 8.528 (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: 6
=====================================
Write number: 255
Temperature: 1.157143
Total energy: -284.827692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.827692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.927860 (E_RNA)
where:
Base-Base interactions energy: -209.918
where: short stacking energy: -84.587
Base-Backbone interact. energy: -0.395
local terms energy: -74.614125
where:
bonds (distance) C4'-P energy: -12.675
bonds (distance) P-C4' energy: -19.378
flat angles C4'-P-C4' energy: -16.215
flat angles P-C4'-P energy: -7.818
tors. eta vs tors. theta energy: -18.529
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 255
Temperature: 1.221429
Total energy: -252.052889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.052889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.090666 (E_RNA)
where:
Base-Base interactions energy: -178.622
where: short stacking energy: -68.767
Base-Backbone interact. energy: -0.395
local terms energy: -73.073193
where:
bonds (distance) C4'-P energy: -11.924
bonds (distance) P-C4' energy: -14.928
flat angles C4'-P-C4' energy: -19.212
flat angles P-C4'-P energy: -14.057
tors. eta vs tors. theta energy: -12.952
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 255
Temperature: 1.285714
Total energy: -216.821239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.821239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.850599 (E_RNA)
where:
Base-Base interactions energy: -144.165
where: short stacking energy: -64.449
Base-Backbone interact. energy: 0.496
local terms energy: -78.181179
where:
bonds (distance) C4'-P energy: -21.036
bonds (distance) P-C4' energy: -19.524
flat angles C4'-P-C4' energy: -19.138
flat angles P-C4'-P energy: -10.923
tors. eta vs tors. theta energy: -7.562
Dist. restrs. and SS energy: 5.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 255
Temperature: 1.350000
Total energy: -204.939366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.939366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.974008 (E_RNA)
where:
Base-Base interactions energy: -149.331
where: short stacking energy: -57.724
Base-Backbone interact. energy: 0.448
local terms energy: -59.091533
where:
bonds (distance) C4'-P energy: -15.684
bonds (distance) P-C4' energy: -12.910
flat angles C4'-P-C4' energy: -16.338
flat angles P-C4'-P energy: -10.099
tors. eta vs tors. theta energy: -4.061
Dist. restrs. and SS energy: 3.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 256
Temperature: 0.900000
Total energy: -343.021516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.021516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.065712 (E_RNA)
where:
Base-Base interactions energy: -250.592
where: short stacking energy: -98.422
Base-Backbone interact. energy: -1.552
local terms energy: -90.922258
where:
bonds (distance) C4'-P energy: -16.256
bonds (distance) P-C4' energy: -19.139
flat angles C4'-P-C4' energy: -17.079
flat angles P-C4'-P energy: -13.409
tors. eta vs tors. theta energy: -25.040
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 256
Temperature: 0.964286
Total energy: -330.228468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.228468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.382777 (E_RNA)
where:
Base-Base interactions energy: -241.818
where: short stacking energy: -92.007
Base-Backbone interact. energy: -0.386
local terms energy: -88.178462
where:
bonds (distance) C4'-P energy: -17.639
bonds (distance) P-C4' energy: -19.232
flat angles C4'-P-C4' energy: -17.501
flat angles P-C4'-P energy: -11.836
tors. eta vs tors. theta energy: -21.970
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 256
Temperature: 1.028571
Total energy: -318.940850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.940850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.021460 (E_RNA)
where:
Base-Base interactions energy: -222.241
where: short stacking energy: -86.783
Base-Backbone interact. energy: -0.181
local terms energy: -96.599130
where:
bonds (distance) C4'-P energy: -21.222
bonds (distance) P-C4' energy: -21.296
flat angles C4'-P-C4' energy: -18.878
flat angles P-C4'-P energy: -13.008
tors. eta vs tors. theta energy: -22.196
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 256
Temperature: 1.092857
Total energy: -299.884529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.884529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.333689 (E_RNA)
where:
Base-Base interactions energy: -223.439
where: short stacking energy: -84.366
Base-Backbone interact. energy: 0.150
local terms energy: -85.044548
where:
bonds (distance) C4'-P energy: -14.426
bonds (distance) P-C4' energy: -11.612
flat angles C4'-P-C4' energy: -19.963
flat angles P-C4'-P energy: -13.632
tors. eta vs tors. theta energy: -25.413
Dist. restrs. and SS energy: 8.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 256
Temperature: 1.157143
Total energy: -277.834402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.834402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.042035 (E_RNA)
where:
Base-Base interactions energy: -190.187
where: short stacking energy: -79.320
Base-Backbone interact. energy: -0.886
local terms energy: -86.968888
where:
bonds (distance) C4'-P energy: -17.085
bonds (distance) P-C4' energy: -21.121
flat angles C4'-P-C4' energy: -22.218
flat angles P-C4'-P energy: -11.976
tors. eta vs tors. theta energy: -14.570
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 256
Temperature: 1.221429
Total energy: -266.568252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.568252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.937164 (E_RNA)
where:
Base-Base interactions energy: -189.758
where: short stacking energy: -67.232
Base-Backbone interact. energy: -0.630
local terms energy: -76.548933
where:
bonds (distance) C4'-P energy: -10.419
bonds (distance) P-C4' energy: -22.194
flat angles C4'-P-C4' energy: -15.042
flat angles P-C4'-P energy: -9.807
tors. eta vs tors. theta energy: -19.088
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 256
Temperature: 1.285714
Total energy: -211.633041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.633041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.713041 (E_RNA)
where:
Base-Base interactions energy: -159.731
where: short stacking energy: -63.473
Base-Backbone interact. energy: 0.364
local terms energy: -55.346001
where:
bonds (distance) C4'-P energy: -14.349
bonds (distance) P-C4' energy: -16.106
flat angles C4'-P-C4' energy: -9.076
flat angles P-C4'-P energy: -5.520
tors. eta vs tors. theta energy: -10.296
Dist. restrs. and SS energy: 3.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -195.188152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.188152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.859041 (E_RNA)
where:
Base-Base interactions energy: -132.275
where: short stacking energy: -51.593
Base-Backbone interact. energy: -0.322
local terms energy: -72.261578
where:
bonds (distance) C4'-P energy: -20.599
bonds (distance) P-C4' energy: -14.034
flat angles C4'-P-C4' energy: -18.688
flat angles P-C4'-P energy: -10.985
tors. eta vs tors. theta energy: -7.955
Dist. restrs. and SS energy: 9.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 257
Temperature: 0.900000
Total energy: -345.358749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.358749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.666107 (E_RNA)
where:
Base-Base interactions energy: -248.513
where: short stacking energy: -101.226
Base-Backbone interact. energy: -0.089
local terms energy: -97.064246
where:
bonds (distance) C4'-P energy: -15.422
bonds (distance) P-C4' energy: -20.623
flat angles C4'-P-C4' energy: -18.722
flat angles P-C4'-P energy: -15.234
tors. eta vs tors. theta energy: -27.064
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 257
Temperature: 0.964286
Total energy: -337.050329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.050329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.068198 (E_RNA)
where:
Base-Base interactions energy: -242.244
where: short stacking energy: -95.253
Base-Backbone interact. energy: -0.588
local terms energy: -94.236904
where:
bonds (distance) C4'-P energy: -20.013
bonds (distance) P-C4' energy: -14.758
flat angles C4'-P-C4' energy: -23.200
flat angles P-C4'-P energy: -10.818
tors. eta vs tors. theta energy: -25.447
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 257
Temperature: 1.028571
Total energy: -319.860545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.860545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.007067 (E_RNA)
where:
Base-Base interactions energy: -227.455
where: short stacking energy: -83.194
Base-Backbone interact. energy: 0.208
local terms energy: -92.759933
where:
bonds (distance) C4'-P energy: -18.904
bonds (distance) P-C4' energy: -17.161
flat angles C4'-P-C4' energy: -21.016
flat angles P-C4'-P energy: -16.429
tors. eta vs tors. theta energy: -19.250
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 257
Temperature: 1.092857
Total energy: -303.358432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.358432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.785766 (E_RNA)
where:
Base-Base interactions energy: -222.490
where: short stacking energy: -88.677
Base-Backbone interact. energy: -0.793
local terms energy: -88.502676
where:
bonds (distance) C4'-P energy: -14.027
bonds (distance) P-C4' energy: -16.228
flat angles C4'-P-C4' energy: -19.406
flat angles P-C4'-P energy: -14.708
tors. eta vs tors. theta energy: -24.134
Dist. restrs. and SS energy: 8.427 (S_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: 257
Temperature: 1.157143
Total energy: -277.943010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.943010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.336382 (E_RNA)
where:
Base-Base interactions energy: -198.173
where: short stacking energy: -83.159
Base-Backbone interact. energy: 0.355
local terms energy: -80.517499
where:
bonds (distance) C4'-P energy: -18.560
bonds (distance) P-C4' energy: -10.616
flat angles C4'-P-C4' energy: -20.906
flat angles P-C4'-P energy: -7.593
tors. eta vs tors. theta energy: -22.843
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 257
Temperature: 1.221429
Total energy: -278.094042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.094042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.495987 (E_RNA)
where:
Base-Base interactions energy: -203.421
where: short stacking energy: -79.620
Base-Backbone interact. energy: -0.396
local terms energy: -74.679409
where:
bonds (distance) C4'-P energy: -18.495
bonds (distance) P-C4' energy: -10.966
flat angles C4'-P-C4' energy: -19.747
flat angles P-C4'-P energy: -7.357
tors. eta vs tors. theta energy: -18.114
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 257
Temperature: 1.285714
Total energy: -243.364049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.364049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.413773 (E_RNA)
where:
Base-Base interactions energy: -172.844
where: short stacking energy: -67.413
Base-Backbone interact. energy: -0.382
local terms energy: -76.187257
where:
bonds (distance) C4'-P energy: -12.621
bonds (distance) P-C4' energy: -13.549
flat angles C4'-P-C4' energy: -19.051
flat angles P-C4'-P energy: -12.355
tors. eta vs tors. theta energy: -18.611
Dist. restrs. and SS energy: 6.050 (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: 3
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -198.812816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.812816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.713673 (E_RNA)
where:
Base-Base interactions energy: -138.943
where: short stacking energy: -63.746
Base-Backbone interact. energy: 0.056
local terms energy: -69.827352
where:
bonds (distance) C4'-P energy: -7.047
bonds (distance) P-C4' energy: -15.247
flat angles C4'-P-C4' energy: -22.065
flat angles P-C4'-P energy: -12.801
tors. eta vs tors. theta energy: -12.667
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: 1, replica: 5
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -343.722263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.722263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.835875 (E_RNA)
where:
Base-Base interactions energy: -241.693
where: short stacking energy: -103.155
Base-Backbone interact. energy: -0.063
local terms energy: -102.079464
where:
bonds (distance) C4'-P energy: -20.917
bonds (distance) P-C4' energy: -18.226
flat angles C4'-P-C4' energy: -19.202
flat angles P-C4'-P energy: -17.608
tors. eta vs tors. theta energy: -26.127
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 258
Temperature: 0.964286
Total energy: -326.273697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.273697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.377718 (E_RNA)
where:
Base-Base interactions energy: -234.125
where: short stacking energy: -85.370
Base-Backbone interact. energy: -0.741
local terms energy: -91.512358
where:
bonds (distance) C4'-P energy: -17.605
bonds (distance) P-C4' energy: -18.517
flat angles C4'-P-C4' energy: -18.673
flat angles P-C4'-P energy: -15.761
tors. eta vs tors. theta energy: -20.957
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 258
Temperature: 1.028571
Total energy: -310.506488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.506488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.320389 (E_RNA)
where:
Base-Base interactions energy: -220.681
where: short stacking energy: -84.070
Base-Backbone interact. energy: -0.177
local terms energy: -98.462867
where:
bonds (distance) C4'-P energy: -20.610
bonds (distance) P-C4' energy: -16.193
flat angles C4'-P-C4' energy: -20.601
flat angles P-C4'-P energy: -15.778
tors. eta vs tors. theta energy: -25.280
Dist. restrs. and SS energy: 8.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 258
Temperature: 1.092857
Total energy: -331.073487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.073487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.150979 (E_RNA)
where:
Base-Base interactions energy: -239.053
where: short stacking energy: -98.761
Base-Backbone interact. energy: 2.249
local terms energy: -94.347122
where:
bonds (distance) C4'-P energy: -18.282
bonds (distance) P-C4' energy: -14.826
flat angles C4'-P-C4' energy: -23.078
flat angles P-C4'-P energy: -11.686
tors. eta vs tors. theta energy: -26.475
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 258
Temperature: 1.157143
Total energy: -292.550672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.550672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.735873 (E_RNA)
where:
Base-Base interactions energy: -209.535
where: short stacking energy: -78.529
Base-Backbone interact. energy: -0.885
local terms energy: -82.315922
where:
bonds (distance) C4'-P energy: -11.440
bonds (distance) P-C4' energy: -17.338
flat angles C4'-P-C4' energy: -19.533
flat angles P-C4'-P energy: -12.009
tors. eta vs tors. theta energy: -21.995
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 258
Temperature: 1.221429
Total energy: -283.112285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.112285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.333707 (E_RNA)
where:
Base-Base interactions energy: -205.820
where: short stacking energy: -85.499
Base-Backbone interact. energy: -1.051
local terms energy: -76.463035
where:
bonds (distance) C4'-P energy: -13.423
bonds (distance) P-C4' energy: -15.950
flat angles C4'-P-C4' energy: -15.880
flat angles P-C4'-P energy: -12.918
tors. eta vs tors. theta energy: -18.292
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 258
Temperature: 1.285714
Total energy: -250.447838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.447838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.141255 (E_RNA)
where:
Base-Base interactions energy: -173.019
where: short stacking energy: -67.830
Base-Backbone interact. energy: -0.723
local terms energy: -77.399698
where:
bonds (distance) C4'-P energy: -14.379
bonds (distance) P-C4' energy: -21.281
flat angles C4'-P-C4' energy: -14.987
flat angles P-C4'-P energy: -7.016
tors. eta vs tors. theta energy: -19.735
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -187.563364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.563364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.999761 (E_RNA)
where:
Base-Base interactions energy: -136.709
where: short stacking energy: -58.266
Base-Backbone interact. energy: -0.654
local terms energy: -58.637069
where:
bonds (distance) C4'-P energy: -16.730
bonds (distance) P-C4' energy: -15.259
flat angles C4'-P-C4' energy: -14.189
flat angles P-C4'-P energy: -6.147
tors. eta vs tors. theta energy: -6.312
Dist. restrs. and SS energy: 8.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 259
Temperature: 0.900000
Total energy: -343.383467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.383467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.580405 (E_RNA)
where:
Base-Base interactions energy: -249.842
where: short stacking energy: -99.668
Base-Backbone interact. energy: -0.269
local terms energy: -93.469386
where:
bonds (distance) C4'-P energy: -15.516
bonds (distance) P-C4' energy: -19.128
flat angles C4'-P-C4' energy: -18.906
flat angles P-C4'-P energy: -13.687
tors. eta vs tors. theta energy: -26.233
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 259
Temperature: 0.964286
Total energy: -332.672873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.672873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.988958 (E_RNA)
where:
Base-Base interactions energy: -234.109
where: short stacking energy: -95.478
Base-Backbone interact. energy: -0.415
local terms energy: -98.465364
where:
bonds (distance) C4'-P energy: -21.107
bonds (distance) P-C4' energy: -18.018
flat angles C4'-P-C4' energy: -19.746
flat angles P-C4'-P energy: -15.616
tors. eta vs tors. theta energy: -23.979
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 259
Temperature: 1.028571
Total energy: -287.388658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.388658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.315972 (E_RNA)
where:
Base-Base interactions energy: -209.115
where: short stacking energy: -78.569
Base-Backbone interact. energy: -0.664
local terms energy: -83.536896
where:
bonds (distance) C4'-P energy: -14.412
bonds (distance) P-C4' energy: -20.330
flat angles C4'-P-C4' energy: -16.354
flat angles P-C4'-P energy: -11.214
tors. eta vs tors. theta energy: -21.226
Dist. restrs. and SS energy: 5.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 259
Temperature: 1.092857
Total energy: -339.996341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.996341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.379545 (E_RNA)
where:
Base-Base interactions energy: -248.209
where: short stacking energy: -93.934
Base-Backbone interact. energy: -0.206
local terms energy: -91.964719
where:
bonds (distance) C4'-P energy: -14.483
bonds (distance) P-C4' energy: -17.135
flat angles C4'-P-C4' energy: -19.447
flat angles P-C4'-P energy: -17.659
tors. eta vs tors. theta energy: -23.241
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 259
Temperature: 1.157143
Total energy: -305.486427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.486427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.528015 (E_RNA)
where:
Base-Base interactions energy: -220.141
where: short stacking energy: -84.504
Base-Backbone interact. energy: -0.434
local terms energy: -84.953479
where:
bonds (distance) C4'-P energy: -14.384
bonds (distance) P-C4' energy: -16.084
flat angles C4'-P-C4' energy: -20.122
flat angles P-C4'-P energy: -11.165
tors. eta vs tors. theta energy: -23.199
Dist. restrs. and SS energy: 0.042 (S_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: 259
Temperature: 1.221429
Total energy: -271.708238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.708238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.087413 (E_RNA)
where:
Base-Base interactions energy: -193.921
where: short stacking energy: -69.487
Base-Backbone interact. energy: 0.363
local terms energy: -78.530022
where:
bonds (distance) C4'-P energy: -16.978
bonds (distance) P-C4' energy: -18.853
flat angles C4'-P-C4' energy: -15.101
flat angles P-C4'-P energy: -9.309
tors. eta vs tors. theta energy: -18.289
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 259
Temperature: 1.285714
Total energy: -262.284350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.284350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.246018 (E_RNA)
where:
Base-Base interactions energy: -178.792
where: short stacking energy: -82.380
Base-Backbone interact. energy: -0.316
local terms energy: -88.137871
where:
bonds (distance) C4'-P energy: -22.054
bonds (distance) P-C4' energy: -15.970
flat angles C4'-P-C4' energy: -17.950
flat angles P-C4'-P energy: -9.987
tors. eta vs tors. theta energy: -22.177
Dist. restrs. and SS energy: 4.962 (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: 3
=====================================
Write number: 259
Temperature: 1.350000
Total energy: -172.011597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.011597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.739272 (E_RNA)
where:
Base-Base interactions energy: -119.737
where: short stacking energy: -43.277
Base-Backbone interact. energy: 0.891
local terms energy: -60.893483
where:
bonds (distance) C4'-P energy: -17.928
bonds (distance) P-C4' energy: -17.172
flat angles C4'-P-C4' energy: -11.266
flat angles P-C4'-P energy: -10.408
tors. eta vs tors. theta energy: -4.120
Dist. restrs. and SS energy: 7.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 260
Temperature: 0.900000
Total energy: -339.768080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.768080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.909105 (E_RNA)
where:
Base-Base interactions energy: -243.894
where: short stacking energy: -96.731
Base-Backbone interact. energy: -0.054
local terms energy: -95.961300
where:
bonds (distance) C4'-P energy: -19.111
bonds (distance) P-C4' energy: -21.207
flat angles C4'-P-C4' energy: -20.683
flat angles P-C4'-P energy: -9.451
tors. eta vs tors. theta energy: -25.508
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 260
Temperature: 0.964286
Total energy: -324.655567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.655567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.711869 (E_RNA)
where:
Base-Base interactions energy: -231.138
where: short stacking energy: -92.730
Base-Backbone interact. energy: -0.215
local terms energy: -93.358890
where:
bonds (distance) C4'-P energy: -18.014
bonds (distance) P-C4' energy: -22.451
flat angles C4'-P-C4' energy: -15.788
flat angles P-C4'-P energy: -13.849
tors. eta vs tors. theta energy: -23.256
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 260
Temperature: 1.028571
Total energy: -327.118100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.118100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.202926 (E_RNA)
where:
Base-Base interactions energy: -237.348
where: short stacking energy: -97.590
Base-Backbone interact. energy: -0.819
local terms energy: -89.035993
where:
bonds (distance) C4'-P energy: -11.584
bonds (distance) P-C4' energy: -18.458
flat angles C4'-P-C4' energy: -20.312
flat angles P-C4'-P energy: -13.686
tors. eta vs tors. theta energy: -24.997
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 260
Temperature: 1.092857
Total energy: -294.377832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.377832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.440036 (E_RNA)
where:
Base-Base interactions energy: -220.551
where: short stacking energy: -85.467
Base-Backbone interact. energy: -0.684
local terms energy: -79.205567
where:
bonds (distance) C4'-P energy: -16.205
bonds (distance) P-C4' energy: -20.823
flat angles C4'-P-C4' energy: -11.231
flat angles P-C4'-P energy: -8.946
tors. eta vs tors. theta energy: -22.000
Dist. restrs. and SS energy: 6.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 260
Temperature: 1.157143
Total energy: -307.092526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.092526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.356012 (E_RNA)
where:
Base-Base interactions energy: -233.431
where: short stacking energy: -84.468
Base-Backbone interact. energy: 1.714
local terms energy: -75.638596
where:
bonds (distance) C4'-P energy: -16.404
bonds (distance) P-C4' energy: -18.191
flat angles C4'-P-C4' energy: -10.396
flat angles P-C4'-P energy: -12.384
tors. eta vs tors. theta energy: -18.263
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 260
Temperature: 1.221429
Total energy: -248.269703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.269703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.390545 (E_RNA)
where:
Base-Base interactions energy: -165.376
where: short stacking energy: -55.471
Base-Backbone interact. energy: -0.644
local terms energy: -82.370113
where:
bonds (distance) C4'-P energy: -21.931
bonds (distance) P-C4' energy: -18.408
flat angles C4'-P-C4' energy: -15.448
flat angles P-C4'-P energy: -12.714
tors. eta vs tors. theta energy: -13.868
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 260
Temperature: 1.285714
Total energy: -246.843284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.843284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.234799 (E_RNA)
where:
Base-Base interactions energy: -176.254
where: short stacking energy: -72.695
Base-Backbone interact. energy: 0.403
local terms energy: -75.383480
where:
bonds (distance) C4'-P energy: -14.477
bonds (distance) P-C4' energy: -17.616
flat angles C4'-P-C4' energy: -19.129
flat angles P-C4'-P energy: -5.027
tors. eta vs tors. theta energy: -19.135
Dist. restrs. and SS energy: 4.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 260
Temperature: 1.350000
Total energy: -188.615092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.615092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.271476 (E_RNA)
where:
Base-Base interactions energy: -128.104
where: short stacking energy: -46.264
Base-Backbone interact. energy: 0.142
local terms energy: -63.309576
where:
bonds (distance) C4'-P energy: -16.230
bonds (distance) P-C4' energy: -14.913
flat angles C4'-P-C4' energy: -17.073
flat angles P-C4'-P energy: -9.685
tors. eta vs tors. theta energy: -5.408
Dist. restrs. and SS energy: 2.656 (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: 5
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -339.458378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.458378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.538762 (E_RNA)
where:
Base-Base interactions energy: -247.737
where: short stacking energy: -90.541
Base-Backbone interact. energy: 0.538
local terms energy: -92.339728
where:
bonds (distance) C4'-P energy: -16.217
bonds (distance) P-C4' energy: -20.661
flat angles C4'-P-C4' energy: -19.501
flat angles P-C4'-P energy: -12.345
tors. eta vs tors. theta energy: -23.617
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 261
Temperature: 0.964286
Total energy: -323.970648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.970648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.047543 (E_RNA)
where:
Base-Base interactions energy: -232.491
where: short stacking energy: -84.340
Base-Backbone interact. energy: -0.482
local terms energy: -91.075071
where:
bonds (distance) C4'-P energy: -19.588
bonds (distance) P-C4' energy: -13.977
flat angles C4'-P-C4' energy: -18.666
flat angles P-C4'-P energy: -15.638
tors. eta vs tors. theta energy: -23.206
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 261
Temperature: 1.028571
Total energy: -315.986161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.986161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.151554 (E_RNA)
where:
Base-Base interactions energy: -233.964
where: short stacking energy: -91.968
Base-Backbone interact. energy: 1.002
local terms energy: -83.188903
where:
bonds (distance) C4'-P energy: -17.614
bonds (distance) P-C4' energy: -15.078
flat angles C4'-P-C4' energy: -18.014
flat angles P-C4'-P energy: -10.526
tors. eta vs tors. theta energy: -21.958
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 261
Temperature: 1.092857
Total energy: -304.394142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.394142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.406574 (E_RNA)
where:
Base-Base interactions energy: -225.881
where: short stacking energy: -79.224
Base-Backbone interact. energy: -0.268
local terms energy: -78.258113
where:
bonds (distance) C4'-P energy: -17.526
bonds (distance) P-C4' energy: -12.279
flat angles C4'-P-C4' energy: -11.242
flat angles P-C4'-P energy: -13.586
tors. eta vs tors. theta energy: -23.624
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 261
Temperature: 1.157143
Total energy: -277.874808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.874808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.158554 (E_RNA)
where:
Base-Base interactions energy: -203.128
where: short stacking energy: -78.924
Base-Backbone interact. energy: -0.452
local terms energy: -81.578166
where:
bonds (distance) C4'-P energy: -16.739
bonds (distance) P-C4' energy: -21.451
flat angles C4'-P-C4' energy: -17.529
flat angles P-C4'-P energy: -2.032
tors. eta vs tors. theta energy: -23.828
Dist. restrs. and SS energy: 7.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 261
Temperature: 1.221429
Total energy: -246.294739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.294739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.719229 (E_RNA)
where:
Base-Base interactions energy: -180.388
where: short stacking energy: -66.412
Base-Backbone interact. energy: -0.677
local terms energy: -65.653666
where:
bonds (distance) C4'-P energy: -2.436
bonds (distance) P-C4' energy: -18.350
flat angles C4'-P-C4' energy: -14.849
flat angles P-C4'-P energy: -14.216
tors. eta vs tors. theta energy: -15.803
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 261
Temperature: 1.285714
Total energy: -260.119801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.119801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.352671 (E_RNA)
where:
Base-Base interactions energy: -183.269
where: short stacking energy: -69.374
Base-Backbone interact. energy: -0.178
local terms energy: -76.906376
where:
bonds (distance) C4'-P energy: -20.737
bonds (distance) P-C4' energy: -14.183
flat angles C4'-P-C4' energy: -13.426
flat angles P-C4'-P energy: -11.075
tors. eta vs tors. theta energy: -17.485
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 261
Temperature: 1.350000
Total energy: -201.712046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.712046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.398616 (E_RNA)
where:
Base-Base interactions energy: -133.877
where: short stacking energy: -53.848
Base-Backbone interact. energy: 0.010
local terms energy: -71.531552
where:
bonds (distance) C4'-P energy: -15.033
bonds (distance) P-C4' energy: -22.088
flat angles C4'-P-C4' energy: -14.972
flat angles P-C4'-P energy: -11.248
tors. eta vs tors. theta energy: -8.191
Dist. restrs. and SS energy: 3.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -339.152587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.152587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.292796 (E_RNA)
where:
Base-Base interactions energy: -251.721
where: short stacking energy: -96.077
Base-Backbone interact. energy: 1.487
local terms energy: -89.058674
where:
bonds (distance) C4'-P energy: -19.818
bonds (distance) P-C4' energy: -19.403
flat angles C4'-P-C4' energy: -20.477
flat angles P-C4'-P energy: -7.130
tors. eta vs tors. theta energy: -22.230
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 262
Temperature: 0.964286
Total energy: -331.140876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.140876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.187452 (E_RNA)
where:
Base-Base interactions energy: -243.179
where: short stacking energy: -95.907
Base-Backbone interact. energy: -0.390
local terms energy: -87.619008
where:
bonds (distance) C4'-P energy: -14.140
bonds (distance) P-C4' energy: -17.556
flat angles C4'-P-C4' energy: -19.217
flat angles P-C4'-P energy: -15.266
tors. eta vs tors. theta energy: -21.441
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 262
Temperature: 1.028571
Total energy: -323.852178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.852178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.950295 (E_RNA)
where:
Base-Base interactions energy: -237.103
where: short stacking energy: -96.074
Base-Backbone interact. energy: -0.925
local terms energy: -85.922096
where:
bonds (distance) C4'-P energy: -16.672
bonds (distance) P-C4' energy: -19.322
flat angles C4'-P-C4' energy: -17.213
flat angles P-C4'-P energy: -10.549
tors. eta vs tors. theta energy: -22.167
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 262
Temperature: 1.092857
Total energy: -311.091758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.091758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.350422 (E_RNA)
where:
Base-Base interactions energy: -219.841
where: short stacking energy: -88.167
Base-Backbone interact. energy: -0.854
local terms energy: -90.655254
where:
bonds (distance) C4'-P energy: -19.210
bonds (distance) P-C4' energy: -13.728
flat angles C4'-P-C4' energy: -18.928
flat angles P-C4'-P energy: -13.390
tors. eta vs tors. theta energy: -25.400
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 262
Temperature: 1.157143
Total energy: -252.032776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.032776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.408259 (E_RNA)
where:
Base-Base interactions energy: -176.672
where: short stacking energy: -64.677
Base-Backbone interact. energy: -1.217
local terms energy: -74.519382
where:
bonds (distance) C4'-P energy: -13.278
bonds (distance) P-C4' energy: -18.602
flat angles C4'-P-C4' energy: -16.741
flat angles P-C4'-P energy: -13.006
tors. eta vs tors. theta energy: -12.893
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 262
Temperature: 1.221429
Total energy: -274.278129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.278129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.755326 (E_RNA)
where:
Base-Base interactions energy: -201.114
where: short stacking energy: -89.200
Base-Backbone interact. energy: -0.138
local terms energy: -81.503041
where:
bonds (distance) C4'-P energy: -14.627
bonds (distance) P-C4' energy: -15.400
flat angles C4'-P-C4' energy: -18.200
flat angles P-C4'-P energy: -10.674
tors. eta vs tors. theta energy: -22.601
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: 4
=====================================
Write number: 262
Temperature: 1.285714
Total energy: -254.712679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.712679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.870660 (E_RNA)
where:
Base-Base interactions energy: -184.737
where: short stacking energy: -70.668
Base-Backbone interact. energy: 1.722
local terms energy: -71.856065
where:
bonds (distance) C4'-P energy: -12.223
bonds (distance) P-C4' energy: -16.629
flat angles C4'-P-C4' energy: -17.790
flat angles P-C4'-P energy: -8.189
tors. eta vs tors. theta energy: -17.025
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 262
Temperature: 1.350000
Total energy: -170.148585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.148585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.184534 (E_RNA)
where:
Base-Base interactions energy: -119.518
where: short stacking energy: -43.627
Base-Backbone interact. energy: 0.954
local terms energy: -60.620945
where:
bonds (distance) C4'-P energy: -16.667
bonds (distance) P-C4' energy: -16.009
flat angles C4'-P-C4' energy: -17.778
flat angles P-C4'-P energy: -10.689
tors. eta vs tors. theta energy: 0.522
Dist. restrs. and SS energy: 9.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -359.186507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.186507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.222585 (E_RNA)
where:
Base-Base interactions energy: -253.202
where: short stacking energy: -99.853
Base-Backbone interact. energy: -0.527
local terms energy: -105.493494
where:
bonds (distance) C4'-P energy: -22.352
bonds (distance) P-C4' energy: -20.333
flat angles C4'-P-C4' energy: -22.249
flat angles P-C4'-P energy: -15.531
tors. eta vs tors. theta energy: -25.028
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 263
Temperature: 0.964286
Total energy: -336.055914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.055914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.083498 (E_RNA)
where:
Base-Base interactions energy: -238.648
where: short stacking energy: -99.020
Base-Backbone interact. energy: -0.574
local terms energy: -96.861344
where:
bonds (distance) C4'-P energy: -18.079
bonds (distance) P-C4' energy: -19.833
flat angles C4'-P-C4' energy: -19.233
flat angles P-C4'-P energy: -14.806
tors. eta vs tors. theta energy: -24.910
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 263
Temperature: 1.028571
Total energy: -309.679062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.679062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.699023 (E_RNA)
where:
Base-Base interactions energy: -227.726
where: short stacking energy: -85.738
Base-Backbone interact. energy: 0.505
local terms energy: -82.477455
where:
bonds (distance) C4'-P energy: -16.269
bonds (distance) P-C4' energy: -19.819
flat angles C4'-P-C4' energy: -19.093
flat angles P-C4'-P energy: -6.374
tors. eta vs tors. theta energy: -20.922
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 263
Temperature: 1.092857
Total energy: -268.558722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.558722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.808344 (E_RNA)
where:
Base-Base interactions energy: -190.411
where: short stacking energy: -76.028
Base-Backbone interact. energy: -0.935
local terms energy: -77.462303
where:
bonds (distance) C4'-P energy: -15.774
bonds (distance) P-C4' energy: -18.069
flat angles C4'-P-C4' energy: -16.558
flat angles P-C4'-P energy: -8.651
tors. eta vs tors. theta energy: -18.410
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 263
Temperature: 1.157143
Total energy: -299.014944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.014944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.428228 (E_RNA)
where:
Base-Base interactions energy: -213.709
where: short stacking energy: -81.942
Base-Backbone interact. energy: -0.285
local terms energy: -85.434042
where:
bonds (distance) C4'-P energy: -15.257
bonds (distance) P-C4' energy: -18.300
flat angles C4'-P-C4' energy: -17.090
flat angles P-C4'-P energy: -11.689
tors. eta vs tors. theta energy: -23.098
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 263
Temperature: 1.221429
Total energy: -263.782435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.782435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.131212 (E_RNA)
where:
Base-Base interactions energy: -191.101
where: short stacking energy: -79.028
Base-Backbone interact. energy: -0.620
local terms energy: -72.410179
where:
bonds (distance) C4'-P energy: -12.851
bonds (distance) P-C4' energy: -21.805
flat angles C4'-P-C4' energy: -18.460
flat angles P-C4'-P energy: -2.427
tors. eta vs tors. theta energy: -16.868
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 263
Temperature: 1.285714
Total energy: -261.163949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.163949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.353689 (E_RNA)
where:
Base-Base interactions energy: -189.370
where: short stacking energy: -69.348
Base-Backbone interact. energy: -0.773
local terms energy: -76.210744
where:
bonds (distance) C4'-P energy: -18.419
bonds (distance) P-C4' energy: -16.820
flat angles C4'-P-C4' energy: -16.844
flat angles P-C4'-P energy: -7.233
tors. eta vs tors. theta energy: -16.895
Dist. restrs. and SS energy: 5.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -176.691894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.691894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.547353 (E_RNA)
where:
Base-Base interactions energy: -117.672
where: short stacking energy: -43.854
Base-Backbone interact. energy: 2.063
local terms energy: -64.938358
where:
bonds (distance) C4'-P energy: -14.175
bonds (distance) P-C4' energy: -18.663
flat angles C4'-P-C4' energy: -14.539
flat angles P-C4'-P energy: -9.917
tors. eta vs tors. theta energy: -7.643
Dist. restrs. and SS energy: 3.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 264
Temperature: 0.900000
Total energy: -333.685209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.685209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.793515 (E_RNA)
where:
Base-Base interactions energy: -233.871
where: short stacking energy: -90.803
Base-Backbone interact. energy: -0.088
local terms energy: -99.834356
where:
bonds (distance) C4'-P energy: -21.288
bonds (distance) P-C4' energy: -17.805
flat angles C4'-P-C4' energy: -20.623
flat angles P-C4'-P energy: -15.609
tors. eta vs tors. theta energy: -24.510
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 264
Temperature: 0.964286
Total energy: -344.409746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.409746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.443606 (E_RNA)
where:
Base-Base interactions energy: -245.392
where: short stacking energy: -90.873
Base-Backbone interact. energy: -0.228
local terms energy: -98.824381
where:
bonds (distance) C4'-P energy: -22.116
bonds (distance) P-C4' energy: -21.045
flat angles C4'-P-C4' energy: -22.783
flat angles P-C4'-P energy: -7.674
tors. eta vs tors. theta energy: -25.206
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 264
Temperature: 1.028571
Total energy: -314.680273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.680273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.906871 (E_RNA)
where:
Base-Base interactions energy: -230.430
where: short stacking energy: -87.456
Base-Backbone interact. energy: -0.706
local terms energy: -83.770998
where:
bonds (distance) C4'-P energy: -16.310
bonds (distance) P-C4' energy: -13.572
flat angles C4'-P-C4' energy: -17.070
flat angles P-C4'-P energy: -14.300
tors. eta vs tors. theta energy: -22.520
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 264
Temperature: 1.092857
Total energy: -263.870536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.870536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.961216 (E_RNA)
where:
Base-Base interactions energy: -173.054
where: short stacking energy: -64.578
Base-Backbone interact. energy: -1.342
local terms energy: -89.565084
where:
bonds (distance) C4'-P energy: -17.420
bonds (distance) P-C4' energy: -21.999
flat angles C4'-P-C4' energy: -18.615
flat angles P-C4'-P energy: -14.120
tors. eta vs tors. theta energy: -17.411
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 264
Temperature: 1.157143
Total energy: -304.164285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.164285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.395968 (E_RNA)
where:
Base-Base interactions energy: -217.685
where: short stacking energy: -92.152
Base-Backbone interact. energy: -0.999
local terms energy: -85.711530
where:
bonds (distance) C4'-P energy: -18.854
bonds (distance) P-C4' energy: -11.346
flat angles C4'-P-C4' energy: -17.432
flat angles P-C4'-P energy: -15.582
tors. eta vs tors. theta energy: -22.498
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 264
Temperature: 1.221429
Total energy: -269.246874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.246874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.563572 (E_RNA)
where:
Base-Base interactions energy: -192.756
where: short stacking energy: -75.645
Base-Backbone interact. energy: -0.109
local terms energy: -76.698092
where:
bonds (distance) C4'-P energy: -14.292
bonds (distance) P-C4' energy: -20.301
flat angles C4'-P-C4' energy: -17.375
flat angles P-C4'-P energy: -12.091
tors. eta vs tors. theta energy: -12.638
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 264
Temperature: 1.285714
Total energy: -262.338733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.338733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.008319 (E_RNA)
where:
Base-Base interactions energy: -196.056
where: short stacking energy: -79.530
Base-Backbone interact. energy: -0.618
local terms energy: -73.334665
where:
bonds (distance) C4'-P energy: -13.398
bonds (distance) P-C4' energy: -12.504
flat angles C4'-P-C4' energy: -16.142
flat angles P-C4'-P energy: -13.945
tors. eta vs tors. theta energy: -17.347
Dist. restrs. and SS energy: 7.670 (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: 3
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -186.737937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.737937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.797112 (E_RNA)
where:
Base-Base interactions energy: -120.931
where: short stacking energy: -48.075
Base-Backbone interact. energy: 0.712
local terms energy: -73.578228
where:
bonds (distance) C4'-P energy: -18.324
bonds (distance) P-C4' energy: -18.658
flat angles C4'-P-C4' energy: -16.540
flat angles P-C4'-P energy: -9.868
tors. eta vs tors. theta energy: -10.187
Dist. restrs. and SS energy: 7.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -333.098390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.098390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.480243 (E_RNA)
where:
Base-Base interactions energy: -234.097
where: short stacking energy: -100.114
Base-Backbone interact. energy: 0.085
local terms energy: -99.468191
where:
bonds (distance) C4'-P energy: -21.465
bonds (distance) P-C4' energy: -19.590
flat angles C4'-P-C4' energy: -20.042
flat angles P-C4'-P energy: -14.676
tors. eta vs tors. theta energy: -23.696
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 265
Temperature: 0.964286
Total energy: -346.894597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.894597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.127820 (E_RNA)
where:
Base-Base interactions energy: -243.064
where: short stacking energy: -95.543
Base-Backbone interact. energy: 0.167
local terms energy: -104.231211
where:
bonds (distance) C4'-P energy: -20.812
bonds (distance) P-C4' energy: -20.313
flat angles C4'-P-C4' energy: -21.070
flat angles P-C4'-P energy: -16.554
tors. eta vs tors. theta energy: -25.483
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 265
Temperature: 1.028571
Total energy: -315.094140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.094140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.155438 (E_RNA)
where:
Base-Base interactions energy: -233.517
where: short stacking energy: -87.223
Base-Backbone interact. energy: -0.932
local terms energy: -80.706374
where:
bonds (distance) C4'-P energy: -13.841
bonds (distance) P-C4' energy: -17.607
flat angles C4'-P-C4' energy: -14.758
flat angles P-C4'-P energy: -12.195
tors. eta vs tors. theta energy: -22.305
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 265
Temperature: 1.092857
Total energy: -310.847669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.847669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.970957 (E_RNA)
where:
Base-Base interactions energy: -229.977
where: short stacking energy: -88.436
Base-Backbone interact. energy: -0.748
local terms energy: -80.246866
where:
bonds (distance) C4'-P energy: -10.549
bonds (distance) P-C4' energy: -12.805
flat angles C4'-P-C4' energy: -15.959
flat angles P-C4'-P energy: -18.329
tors. eta vs tors. theta energy: -22.605
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 265
Temperature: 1.157143
Total energy: -247.778800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.778800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.663763 (E_RNA)
where:
Base-Base interactions energy: -174.568
where: short stacking energy: -76.225
Base-Backbone interact. energy: -0.495
local terms energy: -76.600885
where:
bonds (distance) C4'-P energy: -13.154
bonds (distance) P-C4' energy: -15.020
flat angles C4'-P-C4' energy: -14.731
flat angles P-C4'-P energy: -12.697
tors. eta vs tors. theta energy: -21.000
Dist. restrs. and SS energy: 3.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 265
Temperature: 1.221429
Total energy: -275.651955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.651955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.171267 (E_RNA)
where:
Base-Base interactions energy: -201.780
where: short stacking energy: -86.799
Base-Backbone interact. energy: -0.244
local terms energy: -74.147001
where:
bonds (distance) C4'-P energy: -17.832
bonds (distance) P-C4' energy: -8.868
flat angles C4'-P-C4' energy: -15.265
flat angles P-C4'-P energy: -12.828
tors. eta vs tors. theta energy: -19.354
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 265
Temperature: 1.285714
Total energy: -268.018296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.018296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.951703 (E_RNA)
where:
Base-Base interactions energy: -193.406
where: short stacking energy: -70.464
Base-Backbone interact. energy: -1.302
local terms energy: -79.243863
where:
bonds (distance) C4'-P energy: -15.779
bonds (distance) P-C4' energy: -17.032
flat angles C4'-P-C4' energy: -19.472
flat angles P-C4'-P energy: -13.006
tors. eta vs tors. theta energy: -13.955
Dist. restrs. and SS energy: 5.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -177.694585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.694585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.143997 (E_RNA)
where:
Base-Base interactions energy: -130.762
where: short stacking energy: -51.547
Base-Backbone interact. energy: -2.192
local terms energy: -52.190065
where:
bonds (distance) C4'-P energy: -12.413
bonds (distance) P-C4' energy: -15.198
flat angles C4'-P-C4' energy: -10.116
flat angles P-C4'-P energy: -9.917
tors. eta vs tors. theta energy: -4.546
Dist. restrs. and SS energy: 7.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 266
Temperature: 0.900000
Total energy: -328.729717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.729717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.884740 (E_RNA)
where:
Base-Base interactions energy: -233.183
where: short stacking energy: -97.378
Base-Backbone interact. energy: -0.807
local terms energy: -94.894924
where:
bonds (distance) C4'-P energy: -18.387
bonds (distance) P-C4' energy: -18.301
flat angles C4'-P-C4' energy: -15.162
flat angles P-C4'-P energy: -16.596
tors. eta vs tors. theta energy: -26.448
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 266
Temperature: 0.964286
Total energy: -345.450219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.450219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.480118 (E_RNA)
where:
Base-Base interactions energy: -247.895
where: short stacking energy: -96.576
Base-Backbone interact. energy: 0.252
local terms energy: -97.837425
where:
bonds (distance) C4'-P energy: -17.925
bonds (distance) P-C4' energy: -20.132
flat angles C4'-P-C4' energy: -21.174
flat angles P-C4'-P energy: -13.368
tors. eta vs tors. theta energy: -25.238
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 266
Temperature: 1.028571
Total energy: -310.914888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.914888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.977457 (E_RNA)
where:
Base-Base interactions energy: -216.477
where: short stacking energy: -77.842
Base-Backbone interact. energy: -0.602
local terms energy: -93.898632
where:
bonds (distance) C4'-P energy: -17.600
bonds (distance) P-C4' energy: -21.429
flat angles C4'-P-C4' energy: -15.614
flat angles P-C4'-P energy: -18.585
tors. eta vs tors. theta energy: -20.671
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 266
Temperature: 1.092857
Total energy: -317.901828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.901828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.249574 (E_RNA)
where:
Base-Base interactions energy: -232.686
where: short stacking energy: -90.870
Base-Backbone interact. energy: 0.612
local terms energy: -86.176152
where:
bonds (distance) C4'-P energy: -11.700
bonds (distance) P-C4' energy: -18.703
flat angles C4'-P-C4' energy: -19.566
flat angles P-C4'-P energy: -14.192
tors. eta vs tors. theta energy: -22.016
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 266
Temperature: 1.157143
Total energy: -281.831040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.831040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.044130 (E_RNA)
where:
Base-Base interactions energy: -204.432
where: short stacking energy: -73.100
Base-Backbone interact. energy: -0.724
local terms energy: -76.887649
where:
bonds (distance) C4'-P energy: -15.625
bonds (distance) P-C4' energy: -20.887
flat angles C4'-P-C4' energy: -18.384
flat angles P-C4'-P energy: -7.843
tors. eta vs tors. theta energy: -14.148
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 266
Temperature: 1.221429
Total energy: -249.216272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.216272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.386212 (E_RNA)
where:
Base-Base interactions energy: -170.723
where: short stacking energy: -65.992
Base-Backbone interact. energy: -0.709
local terms energy: -80.954507
where:
bonds (distance) C4'-P energy: -15.686
bonds (distance) P-C4' energy: -21.669
flat angles C4'-P-C4' energy: -17.392
flat angles P-C4'-P energy: -9.379
tors. eta vs tors. theta energy: -16.830
Dist. restrs. and SS energy: 3.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 266
Temperature: 1.285714
Total energy: -257.201626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.201626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.691831 (E_RNA)
where:
Base-Base interactions energy: -189.623
where: short stacking energy: -77.484
Base-Backbone interact. energy: -0.856
local terms energy: -75.212683
where:
bonds (distance) C4'-P energy: -18.155
bonds (distance) P-C4' energy: -15.384
flat angles C4'-P-C4' energy: -15.588
flat angles P-C4'-P energy: -7.881
tors. eta vs tors. theta energy: -18.205
Dist. restrs. and SS energy: 8.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -191.722913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.722913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.676840 (E_RNA)
where:
Base-Base interactions energy: -136.239
where: short stacking energy: -52.350
Base-Backbone interact. energy: -0.888
local terms energy: -58.549560
where:
bonds (distance) C4'-P energy: -17.468
bonds (distance) P-C4' energy: -11.834
flat angles C4'-P-C4' energy: -12.761
flat angles P-C4'-P energy: -7.523
tors. eta vs tors. theta energy: -8.963
Dist. restrs. and SS energy: 3.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -337.853774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.853774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.881516 (E_RNA)
where:
Base-Base interactions energy: -234.987
where: short stacking energy: -96.938
Base-Backbone interact. energy: -0.530
local terms energy: -102.364253
where:
bonds (distance) C4'-P energy: -20.184
bonds (distance) P-C4' energy: -20.843
flat angles C4'-P-C4' energy: -19.347
flat angles P-C4'-P energy: -16.912
tors. eta vs tors. theta energy: -25.079
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 267
Temperature: 0.964286
Total energy: -339.656647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.656647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.833019 (E_RNA)
where:
Base-Base interactions energy: -244.802
where: short stacking energy: -91.222
Base-Backbone interact. energy: 1.925
local terms energy: -96.956095
where:
bonds (distance) C4'-P energy: -19.025
bonds (distance) P-C4' energy: -15.977
flat angles C4'-P-C4' energy: -21.875
flat angles P-C4'-P energy: -16.442
tors. eta vs tors. theta energy: -23.637
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 267
Temperature: 1.028571
Total energy: -325.866525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.866525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.084864 (E_RNA)
where:
Base-Base interactions energy: -235.255
where: short stacking energy: -92.466
Base-Backbone interact. energy: -0.601
local terms energy: -90.228989
where:
bonds (distance) C4'-P energy: -20.024
bonds (distance) P-C4' energy: -20.928
flat angles C4'-P-C4' energy: -18.942
flat angles P-C4'-P energy: -10.619
tors. eta vs tors. theta energy: -19.714
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 267
Temperature: 1.092857
Total energy: -314.152503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.152503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.233582 (E_RNA)
where:
Base-Base interactions energy: -227.404
where: short stacking energy: -89.753
Base-Backbone interact. energy: -0.456
local terms energy: -86.373883
where:
bonds (distance) C4'-P energy: -13.928
bonds (distance) P-C4' energy: -18.827
flat angles C4'-P-C4' energy: -19.537
flat angles P-C4'-P energy: -11.693
tors. eta vs tors. theta energy: -22.388
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 267
Temperature: 1.157143
Total energy: -273.893386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.893386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.947318 (E_RNA)
where:
Base-Base interactions energy: -196.533
where: short stacking energy: -73.437
Base-Backbone interact. energy: -0.521
local terms energy: -76.894083
where:
bonds (distance) C4'-P energy: -16.297
bonds (distance) P-C4' energy: -14.787
flat angles C4'-P-C4' energy: -22.025
flat angles P-C4'-P energy: -5.231
tors. eta vs tors. theta energy: -18.555
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 267
Temperature: 1.221429
Total energy: -272.530091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.530091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.349657 (E_RNA)
where:
Base-Base interactions energy: -193.343
where: short stacking energy: -69.965
Base-Backbone interact. energy: -1.109
local terms energy: -84.897016
where:
bonds (distance) C4'-P energy: -17.145
bonds (distance) P-C4' energy: -16.414
flat angles C4'-P-C4' energy: -20.712
flat angles P-C4'-P energy: -9.770
tors. eta vs tors. theta energy: -20.855
Dist. restrs. and SS energy: 6.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 267
Temperature: 1.285714
Total energy: -247.309420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.309420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.876293 (E_RNA)
where:
Base-Base interactions energy: -169.691
where: short stacking energy: -70.861
Base-Backbone interact. energy: -1.085
local terms energy: -77.100049
where:
bonds (distance) C4'-P energy: -16.184
bonds (distance) P-C4' energy: -16.831
flat angles C4'-P-C4' energy: -20.348
flat angles P-C4'-P energy: -8.697
tors. eta vs tors. theta energy: -15.039
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 267
Temperature: 1.350000
Total energy: -180.827691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.827691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.293802 (E_RNA)
where:
Base-Base interactions energy: -127.727
where: short stacking energy: -43.912
Base-Backbone interact. energy: -0.409
local terms energy: -57.158069
where:
bonds (distance) C4'-P energy: -14.524
bonds (distance) P-C4' energy: -14.409
flat angles C4'-P-C4' energy: -18.382
flat angles P-C4'-P energy: -6.570
tors. eta vs tors. theta energy: -3.272
Dist. restrs. and SS energy: 4.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 268
Temperature: 0.900000
Total energy: -351.810140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.810140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.810140 (E_RNA)
where:
Base-Base interactions energy: -252.179
where: short stacking energy: -100.318
Base-Backbone interact. energy: -0.837
local terms energy: -98.794180
where:
bonds (distance) C4'-P energy: -19.120
bonds (distance) P-C4' energy: -18.163
flat angles C4'-P-C4' energy: -21.112
flat angles P-C4'-P energy: -14.499
tors. eta vs tors. theta energy: -25.901
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 268
Temperature: 0.964286
Total energy: -324.782497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.782497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.953395 (E_RNA)
where:
Base-Base interactions energy: -230.791
where: short stacking energy: -87.578
Base-Backbone interact. energy: -0.618
local terms energy: -93.544293
where:
bonds (distance) C4'-P energy: -20.075
bonds (distance) P-C4' energy: -21.291
flat angles C4'-P-C4' energy: -20.281
flat angles P-C4'-P energy: -9.528
tors. eta vs tors. theta energy: -22.369
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 268
Temperature: 1.028571
Total energy: -317.619211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.619211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.663540 (E_RNA)
where:
Base-Base interactions energy: -226.715
where: short stacking energy: -88.265
Base-Backbone interact. energy: -0.489
local terms energy: -90.459942
where:
bonds (distance) C4'-P energy: -15.385
bonds (distance) P-C4' energy: -20.728
flat angles C4'-P-C4' energy: -16.720
flat angles P-C4'-P energy: -12.905
tors. eta vs tors. theta energy: -24.721
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 268
Temperature: 1.092857
Total energy: -332.456169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.456169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.579458 (E_RNA)
where:
Base-Base interactions energy: -237.187
where: short stacking energy: -98.532
Base-Backbone interact. energy: -0.091
local terms energy: -95.301410
where:
bonds (distance) C4'-P energy: -14.553
bonds (distance) P-C4' energy: -21.757
flat angles C4'-P-C4' energy: -19.756
flat angles P-C4'-P energy: -14.578
tors. eta vs tors. theta energy: -24.658
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 268
Temperature: 1.157143
Total energy: -276.211080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.211080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.379159 (E_RNA)
where:
Base-Base interactions energy: -201.448
where: short stacking energy: -76.951
Base-Backbone interact. energy: -0.930
local terms energy: -81.000917
where:
bonds (distance) C4'-P energy: -13.556
bonds (distance) P-C4' energy: -12.719
flat angles C4'-P-C4' energy: -18.374
flat angles P-C4'-P energy: -13.999
tors. eta vs tors. theta energy: -22.353
Dist. restrs. and SS energy: 7.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 268
Temperature: 1.221429
Total energy: -272.400797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.400797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.580426 (E_RNA)
where:
Base-Base interactions energy: -201.544
where: short stacking energy: -66.874
Base-Backbone interact. energy: 0.317
local terms energy: -71.353184
where:
bonds (distance) C4'-P energy: -11.208
bonds (distance) P-C4' energy: -14.690
flat angles C4'-P-C4' energy: -18.605
flat angles P-C4'-P energy: -8.157
tors. eta vs tors. theta energy: -18.694
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 268
Temperature: 1.285714
Total energy: -272.905255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.905255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.937638 (E_RNA)
where:
Base-Base interactions energy: -191.598
where: short stacking energy: -75.643
Base-Backbone interact. energy: -0.367
local terms energy: -80.972997
where:
bonds (distance) C4'-P energy: -19.053
bonds (distance) P-C4' energy: -17.456
flat angles C4'-P-C4' energy: -20.240
flat angles P-C4'-P energy: -5.735
tors. eta vs tors. theta energy: -18.489
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -182.979299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.979299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.126943 (E_RNA)
where:
Base-Base interactions energy: -118.270
where: short stacking energy: -48.804
Base-Backbone interact. energy: -0.443
local terms energy: -69.413566
where:
bonds (distance) C4'-P energy: -18.979
bonds (distance) P-C4' energy: -15.353
flat angles C4'-P-C4' energy: -17.795
flat angles P-C4'-P energy: -9.256
tors. eta vs tors. theta energy: -8.030
Dist. restrs. and SS energy: 5.148 (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: 5
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -340.725500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.725500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.869532 (E_RNA)
where:
Base-Base interactions energy: -239.456
where: short stacking energy: -93.507
Base-Backbone interact. energy: -1.108
local terms energy: -100.305074
where:
bonds (distance) C4'-P energy: -18.982
bonds (distance) P-C4' energy: -19.291
flat angles C4'-P-C4' energy: -18.359
flat angles P-C4'-P energy: -16.295
tors. eta vs tors. theta energy: -27.378
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 269
Temperature: 0.964286
Total energy: -335.719742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.719742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.769483 (E_RNA)
where:
Base-Base interactions energy: -246.145
where: short stacking energy: -93.361
Base-Backbone interact. energy: -0.648
local terms energy: -88.976993
where:
bonds (distance) C4'-P energy: -13.842
bonds (distance) P-C4' energy: -20.841
flat angles C4'-P-C4' energy: -19.005
flat angles P-C4'-P energy: -15.074
tors. eta vs tors. theta energy: -20.215
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 269
Temperature: 1.028571
Total energy: -327.395603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.395603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.565874 (E_RNA)
where:
Base-Base interactions energy: -230.059
where: short stacking energy: -93.578
Base-Backbone interact. energy: 0.888
local terms energy: -98.395295
where:
bonds (distance) C4'-P energy: -16.903
bonds (distance) P-C4' energy: -22.829
flat angles C4'-P-C4' energy: -17.610
flat angles P-C4'-P energy: -15.370
tors. eta vs tors. theta energy: -25.684
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 269
Temperature: 1.092857
Total energy: -310.692402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.692402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.813581 (E_RNA)
where:
Base-Base interactions energy: -230.438
where: short stacking energy: -89.222
Base-Backbone interact. energy: 2.166
local terms energy: -82.541753
where:
bonds (distance) C4'-P energy: -15.593
bonds (distance) P-C4' energy: -15.434
flat angles C4'-P-C4' energy: -17.808
flat angles P-C4'-P energy: -13.129
tors. eta vs tors. theta energy: -20.577
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 269
Temperature: 1.157143
Total energy: -283.035055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.035055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.491683 (E_RNA)
where:
Base-Base interactions energy: -210.621
where: short stacking energy: -86.751
Base-Backbone interact. energy: 2.305
local terms energy: -82.176060
where:
bonds (distance) C4'-P energy: -17.091
bonds (distance) P-C4' energy: -10.773
flat angles C4'-P-C4' energy: -15.600
flat angles P-C4'-P energy: -11.868
tors. eta vs tors. theta energy: -26.844
Dist. restrs. and SS energy: 7.457 (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: 2
=====================================
Write number: 269
Temperature: 1.221429
Total energy: -245.310922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.310922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.488507 (E_RNA)
where:
Base-Base interactions energy: -178.101
where: short stacking energy: -69.512
Base-Backbone interact. energy: -1.099
local terms energy: -66.287833
where:
bonds (distance) C4'-P energy: -12.355
bonds (distance) P-C4' energy: -13.551
flat angles C4'-P-C4' energy: -8.703
flat angles P-C4'-P energy: -13.869
tors. eta vs tors. theta energy: -17.810
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 269
Temperature: 1.285714
Total energy: -256.397766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.397766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.461630 (E_RNA)
where:
Base-Base interactions energy: -189.787
where: short stacking energy: -68.967
Base-Backbone interact. energy: -0.274
local terms energy: -66.400466
where:
bonds (distance) C4'-P energy: -10.353
bonds (distance) P-C4' energy: -11.764
flat angles C4'-P-C4' energy: -18.653
flat angles P-C4'-P energy: -10.866
tors. eta vs tors. theta energy: -14.765
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -178.017529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.017529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.056591 (E_RNA)
where:
Base-Base interactions energy: -111.146
where: short stacking energy: -41.979
Base-Backbone interact. energy: -0.506
local terms energy: -71.404498
where:
bonds (distance) C4'-P energy: -19.016
bonds (distance) P-C4' energy: -17.334
flat angles C4'-P-C4' energy: -13.957
flat angles P-C4'-P energy: -13.507
tors. eta vs tors. theta energy: -7.591
Dist. restrs. and SS energy: 5.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 270
Temperature: 0.900000
Total energy: -354.691703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.691703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.767464 (E_RNA)
where:
Base-Base interactions energy: -253.049
where: short stacking energy: -105.483
Base-Backbone interact. energy: -0.095
local terms energy: -101.623555
where:
bonds (distance) C4'-P energy: -18.025
bonds (distance) P-C4' energy: -17.795
flat angles C4'-P-C4' energy: -22.898
flat angles P-C4'-P energy: -13.753
tors. eta vs tors. theta energy: -29.152
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 270
Temperature: 0.964286
Total energy: -326.959571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.959571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.959571 (E_RNA)
where:
Base-Base interactions energy: -243.042
where: short stacking energy: -92.005
Base-Backbone interact. energy: -0.314
local terms energy: -83.603310
where:
bonds (distance) C4'-P energy: -16.236
bonds (distance) P-C4' energy: -17.131
flat angles C4'-P-C4' energy: -19.003
flat angles P-C4'-P energy: -12.440
tors. eta vs tors. theta energy: -18.794
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 270
Temperature: 1.028571
Total energy: -328.533438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.533438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.611728 (E_RNA)
where:
Base-Base interactions energy: -239.821
where: short stacking energy: -97.308
Base-Backbone interact. energy: -0.507
local terms energy: -88.284187
where:
bonds (distance) C4'-P energy: -20.882
bonds (distance) P-C4' energy: -12.479
flat angles C4'-P-C4' energy: -21.650
flat angles P-C4'-P energy: -10.596
tors. eta vs tors. theta energy: -22.678
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 270
Temperature: 1.092857
Total energy: -321.022940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.022940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.168664 (E_RNA)
where:
Base-Base interactions energy: -222.240
where: short stacking energy: -90.320
Base-Backbone interact. energy: -0.671
local terms energy: -98.258153
where:
bonds (distance) C4'-P energy: -14.707
bonds (distance) P-C4' energy: -21.443
flat angles C4'-P-C4' energy: -21.648
flat angles P-C4'-P energy: -14.899
tors. eta vs tors. theta energy: -25.561
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 270
Temperature: 1.157143
Total energy: -288.803611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.803611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.116395 (E_RNA)
where:
Base-Base interactions energy: -216.111
where: short stacking energy: -86.894
Base-Backbone interact. energy: -1.378
local terms energy: -78.627130
where:
bonds (distance) C4'-P energy: -7.806
bonds (distance) P-C4' energy: -19.098
flat angles C4'-P-C4' energy: -20.364
flat angles P-C4'-P energy: -4.320
tors. eta vs tors. theta energy: -27.040
Dist. restrs. and SS energy: 7.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 270
Temperature: 1.221429
Total energy: -250.613616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.613616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.293897 (E_RNA)
where:
Base-Base interactions energy: -174.805
where: short stacking energy: -67.469
Base-Backbone interact. energy: -1.310
local terms energy: -75.179641
where:
bonds (distance) C4'-P energy: -13.990
bonds (distance) P-C4' energy: -19.567
flat angles C4'-P-C4' energy: -19.094
flat angles P-C4'-P energy: -10.177
tors. eta vs tors. theta energy: -12.352
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 270
Temperature: 1.285714
Total energy: -246.159755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.159755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.216590 (E_RNA)
where:
Base-Base interactions energy: -176.564
where: short stacking energy: -63.371
Base-Backbone interact. energy: -1.382
local terms energy: -68.270271
where:
bonds (distance) C4'-P energy: -16.355
bonds (distance) P-C4' energy: -15.275
flat angles C4'-P-C4' energy: -11.435
flat angles P-C4'-P energy: -13.264
tors. eta vs tors. theta energy: -11.941
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 270
Temperature: 1.350000
Total energy: -199.788609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.788609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.338945 (E_RNA)
where:
Base-Base interactions energy: -140.185
where: short stacking energy: -59.801
Base-Backbone interact. energy: 0.111
local terms energy: -67.264301
where:
bonds (distance) C4'-P energy: -11.664
bonds (distance) P-C4' energy: -15.501
flat angles C4'-P-C4' energy: -18.275
flat angles P-C4'-P energy: -8.758
tors. eta vs tors. theta energy: -13.067
Dist. restrs. and SS energy: 7.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -350.564318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.564318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.724823 (E_RNA)
where:
Base-Base interactions energy: -248.524
where: short stacking energy: -102.973
Base-Backbone interact. energy: 0.860
local terms energy: -103.060877
where:
bonds (distance) C4'-P energy: -21.207
bonds (distance) P-C4' energy: -17.135
flat angles C4'-P-C4' energy: -23.459
flat angles P-C4'-P energy: -12.674
tors. eta vs tors. theta energy: -28.586
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 271
Temperature: 0.964286
Total energy: -320.318225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.318225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.318225 (E_RNA)
where:
Base-Base interactions energy: -232.619
where: short stacking energy: -91.475
Base-Backbone interact. energy: -0.614
local terms energy: -87.085763
where:
bonds (distance) C4'-P energy: -12.720
bonds (distance) P-C4' energy: -17.281
flat angles C4'-P-C4' energy: -20.456
flat angles P-C4'-P energy: -14.408
tors. eta vs tors. theta energy: -22.221
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 271
Temperature: 1.028571
Total energy: -331.998104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.998104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.088601 (E_RNA)
where:
Base-Base interactions energy: -233.280
where: short stacking energy: -93.859
Base-Backbone interact. energy: -0.667
local terms energy: -98.141840
where:
bonds (distance) C4'-P energy: -21.141
bonds (distance) P-C4' energy: -19.888
flat angles C4'-P-C4' energy: -22.756
flat angles P-C4'-P energy: -14.221
tors. eta vs tors. theta energy: -20.136
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 271
Temperature: 1.092857
Total energy: -294.467856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.467856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.984622 (E_RNA)
where:
Base-Base interactions energy: -216.603
where: short stacking energy: -87.594
Base-Backbone interact. energy: 0.283
local terms energy: -85.665146
where:
bonds (distance) C4'-P energy: -21.501
bonds (distance) P-C4' energy: -15.956
flat angles C4'-P-C4' energy: -12.736
flat angles P-C4'-P energy: -10.453
tors. eta vs tors. theta energy: -25.019
Dist. restrs. and SS energy: 7.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 271
Temperature: 1.157143
Total energy: -307.368188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.368188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.426853 (E_RNA)
where:
Base-Base interactions energy: -220.711
where: short stacking energy: -84.385
Base-Backbone interact. energy: -0.725
local terms energy: -85.990220
where:
bonds (distance) C4'-P energy: -16.272
bonds (distance) P-C4' energy: -19.309
flat angles C4'-P-C4' energy: -14.263
flat angles P-C4'-P energy: -13.521
tors. eta vs tors. theta energy: -22.626
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 271
Temperature: 1.221429
Total energy: -254.157923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.157923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.705528 (E_RNA)
where:
Base-Base interactions energy: -178.902
where: short stacking energy: -60.053
Base-Backbone interact. energy: -0.816
local terms energy: -74.987454
where:
bonds (distance) C4'-P energy: -13.771
bonds (distance) P-C4' energy: -19.610
flat angles C4'-P-C4' energy: -14.934
flat angles P-C4'-P energy: -12.940
tors. eta vs tors. theta energy: -13.732
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 271
Temperature: 1.285714
Total energy: -249.009351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.009351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.339021 (E_RNA)
where:
Base-Base interactions energy: -172.282
where: short stacking energy: -67.004
Base-Backbone interact. energy: -0.992
local terms energy: -79.064577
where:
bonds (distance) C4'-P energy: -19.592
bonds (distance) P-C4' energy: -17.086
flat angles C4'-P-C4' energy: -17.600
flat angles P-C4'-P energy: -10.497
tors. eta vs tors. theta energy: -14.290
Dist. restrs. and SS energy: 3.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -200.266616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.266616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.422614 (E_RNA)
where:
Base-Base interactions energy: -142.975
where: short stacking energy: -66.196
Base-Backbone interact. energy: -0.175
local terms energy: -66.272635
where:
bonds (distance) C4'-P energy: -11.950
bonds (distance) P-C4' energy: -16.083
flat angles C4'-P-C4' energy: -18.154
flat angles P-C4'-P energy: -6.303
tors. eta vs tors. theta energy: -13.783
Dist. restrs. and SS energy: 9.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -335.000437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.000437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.016174 (E_RNA)
where:
Base-Base interactions energy: -239.493
where: short stacking energy: -102.093
Base-Backbone interact. energy: -0.382
local terms energy: -95.140956
where:
bonds (distance) C4'-P energy: -19.103
bonds (distance) P-C4' energy: -19.875
flat angles C4'-P-C4' energy: -21.240
flat angles P-C4'-P energy: -10.196
tors. eta vs tors. theta energy: -24.727
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 272
Temperature: 0.964286
Total energy: -310.359653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.359653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.540562 (E_RNA)
where:
Base-Base interactions energy: -217.689
where: short stacking energy: -79.606
Base-Backbone interact. energy: -0.594
local terms energy: -92.257463
where:
bonds (distance) C4'-P energy: -20.033
bonds (distance) P-C4' energy: -17.204
flat angles C4'-P-C4' energy: -21.493
flat angles P-C4'-P energy: -14.274
tors. eta vs tors. theta energy: -19.254
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 272
Temperature: 1.028571
Total energy: -307.771429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.771429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.078567 (E_RNA)
where:
Base-Base interactions energy: -218.459
where: short stacking energy: -87.863
Base-Backbone interact. energy: -0.845
local terms energy: -94.774146
where:
bonds (distance) C4'-P energy: -20.275
bonds (distance) P-C4' energy: -21.151
flat angles C4'-P-C4' energy: -17.427
flat angles P-C4'-P energy: -13.207
tors. eta vs tors. theta energy: -22.714
Dist. restrs. and SS energy: 6.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 272
Temperature: 1.092857
Total energy: -303.032299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.032299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.112236 (E_RNA)
where:
Base-Base interactions energy: -226.249
where: short stacking energy: -79.852
Base-Backbone interact. energy: -0.605
local terms energy: -76.258973
where:
bonds (distance) C4'-P energy: -16.330
bonds (distance) P-C4' energy: -17.356
flat angles C4'-P-C4' energy: -15.474
flat angles P-C4'-P energy: -10.162
tors. eta vs tors. theta energy: -16.936
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 272
Temperature: 1.157143
Total energy: -296.507244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.507244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.588289 (E_RNA)
where:
Base-Base interactions energy: -218.385
where: short stacking energy: -81.926
Base-Backbone interact. energy: -0.657
local terms energy: -77.546604
where:
bonds (distance) C4'-P energy: -9.751
bonds (distance) P-C4' energy: -19.443
flat angles C4'-P-C4' energy: -19.538
flat angles P-C4'-P energy: -12.214
tors. eta vs tors. theta energy: -16.601
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 272
Temperature: 1.221429
Total energy: -259.246451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.246451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.290632 (E_RNA)
where:
Base-Base interactions energy: -180.260
where: short stacking energy: -64.369
Base-Backbone interact. energy: -0.184
local terms energy: -78.847355
where:
bonds (distance) C4'-P energy: -13.452
bonds (distance) P-C4' energy: -22.573
flat angles C4'-P-C4' energy: -14.738
flat angles P-C4'-P energy: -15.265
tors. eta vs tors. theta energy: -12.819
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 272
Temperature: 1.285714
Total energy: -255.819828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.819828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.121920 (E_RNA)
where:
Base-Base interactions energy: -184.082
where: short stacking energy: -65.490
Base-Backbone interact. energy: -0.861
local terms energy: -71.178654
where:
bonds (distance) C4'-P energy: -15.878
bonds (distance) P-C4' energy: -15.400
flat angles C4'-P-C4' energy: -17.203
flat angles P-C4'-P energy: -11.291
tors. eta vs tors. theta energy: -11.406
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 272
Temperature: 1.350000
Total energy: -199.731283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.731283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.619756 (E_RNA)
where:
Base-Base interactions energy: -132.116
where: short stacking energy: -45.216
Base-Backbone interact. energy: -2.117
local terms energy: -69.386155
where:
bonds (distance) C4'-P energy: -15.268
bonds (distance) P-C4' energy: -18.195
flat angles C4'-P-C4' energy: -11.878
flat angles P-C4'-P energy: -15.428
tors. eta vs tors. theta energy: -8.616
Dist. restrs. and SS energy: 3.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 273
Temperature: 0.900000
Total energy: -343.731052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.731052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.732642 (E_RNA)
where:
Base-Base interactions energy: -246.324
where: short stacking energy: -101.349
Base-Backbone interact. energy: -0.360
local terms energy: -97.048073
where:
bonds (distance) C4'-P energy: -19.868
bonds (distance) P-C4' energy: -16.726
flat angles C4'-P-C4' energy: -18.157
flat angles P-C4'-P energy: -14.377
tors. eta vs tors. theta energy: -27.920
Dist. restrs. and SS energy: 0.002 (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: 6
=====================================
Write number: 273
Temperature: 0.964286
Total energy: -325.751493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.751493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.806195 (E_RNA)
where:
Base-Base interactions energy: -232.472
where: short stacking energy: -88.007
Base-Backbone interact. energy: -0.370
local terms energy: -92.963750
where:
bonds (distance) C4'-P energy: -19.086
bonds (distance) P-C4' energy: -17.415
flat angles C4'-P-C4' energy: -22.982
flat angles P-C4'-P energy: -11.039
tors. eta vs tors. theta energy: -22.442
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 273
Temperature: 1.028571
Total energy: -303.024671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.024671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.089574 (E_RNA)
where:
Base-Base interactions energy: -229.876
where: short stacking energy: -95.690
Base-Backbone interact. energy: -1.653
local terms energy: -80.560679
where:
bonds (distance) C4'-P energy: -19.645
bonds (distance) P-C4' energy: -9.749
flat angles C4'-P-C4' energy: -19.377
flat angles P-C4'-P energy: -8.547
tors. eta vs tors. theta energy: -23.243
Dist. restrs. and SS energy: 9.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 273
Temperature: 1.092857
Total energy: -315.755260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.755260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.763616 (E_RNA)
where:
Base-Base interactions energy: -226.033
where: short stacking energy: -90.131
Base-Backbone interact. energy: -0.805
local terms energy: -88.925501
where:
bonds (distance) C4'-P energy: -16.987
bonds (distance) P-C4' energy: -22.846
flat angles C4'-P-C4' energy: -14.310
flat angles P-C4'-P energy: -13.017
tors. eta vs tors. theta energy: -21.765
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 273
Temperature: 1.157143
Total energy: -295.641812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.641812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.786123 (E_RNA)
where:
Base-Base interactions energy: -203.214
where: short stacking energy: -81.168
Base-Backbone interact. energy: -0.608
local terms energy: -91.964285
where:
bonds (distance) C4'-P energy: -18.406
bonds (distance) P-C4' energy: -18.006
flat angles C4'-P-C4' energy: -19.957
flat angles P-C4'-P energy: -15.204
tors. eta vs tors. theta energy: -20.391
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 273
Temperature: 1.221429
Total energy: -247.068082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.068082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.274615 (E_RNA)
where:
Base-Base interactions energy: -180.650
where: short stacking energy: -66.960
Base-Backbone interact. energy: 1.314
local terms energy: -67.938884
where:
bonds (distance) C4'-P energy: -12.393
bonds (distance) P-C4' energy: -11.491
flat angles C4'-P-C4' energy: -20.221
flat angles P-C4'-P energy: -12.937
tors. eta vs tors. theta energy: -10.898
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 273
Temperature: 1.285714
Total energy: -257.678508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.678508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.708805 (E_RNA)
where:
Base-Base interactions energy: -182.629
where: short stacking energy: -61.221
Base-Backbone interact. energy: -0.057
local terms energy: -75.022361
where:
bonds (distance) C4'-P energy: -19.215
bonds (distance) P-C4' energy: -16.826
flat angles C4'-P-C4' energy: -15.120
flat angles P-C4'-P energy: -12.665
tors. eta vs tors. theta energy: -11.196
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -185.846577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.846577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.502021 (E_RNA)
where:
Base-Base interactions energy: -134.599
where: short stacking energy: -52.135
Base-Backbone interact. energy: 0.651
local terms energy: -55.554119
where:
bonds (distance) C4'-P energy: -10.013
bonds (distance) P-C4' energy: -16.484
flat angles C4'-P-C4' energy: -13.661
flat angles P-C4'-P energy: -4.730
tors. eta vs tors. theta energy: -10.666
Dist. restrs. and SS energy: 3.655 (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: 5
=====================================
Write number: 274
Temperature: 0.900000
Total energy: -361.543304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.543304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.643132 (E_RNA)
where:
Base-Base interactions energy: -253.882
where: short stacking energy: -105.224
Base-Backbone interact. energy: 0.536
local terms energy: -108.297896
where:
bonds (distance) C4'-P energy: -24.224
bonds (distance) P-C4' energy: -19.128
flat angles C4'-P-C4' energy: -22.382
flat angles P-C4'-P energy: -14.782
tors. eta vs tors. theta energy: -27.782
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 274
Temperature: 0.964286
Total energy: -334.729528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.729528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.795618 (E_RNA)
where:
Base-Base interactions energy: -239.202
where: short stacking energy: -94.681
Base-Backbone interact. energy: -0.117
local terms energy: -95.476936
where:
bonds (distance) C4'-P energy: -19.670
bonds (distance) P-C4' energy: -15.082
flat angles C4'-P-C4' energy: -22.729
flat angles P-C4'-P energy: -15.874
tors. eta vs tors. theta energy: -22.121
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 274
Temperature: 1.028571
Total energy: -324.865866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.865866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.940064 (E_RNA)
where:
Base-Base interactions energy: -228.368
where: short stacking energy: -92.818
Base-Backbone interact. energy: -0.780
local terms energy: -95.792239
where:
bonds (distance) C4'-P energy: -18.896
bonds (distance) P-C4' energy: -17.014
flat angles C4'-P-C4' energy: -19.858
flat angles P-C4'-P energy: -15.168
tors. eta vs tors. theta energy: -24.857
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 274
Temperature: 1.092857
Total energy: -305.227892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.227892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.713804 (E_RNA)
where:
Base-Base interactions energy: -217.047
where: short stacking energy: -84.301
Base-Backbone interact. energy: -0.515
local terms energy: -94.151723
where:
bonds (distance) C4'-P energy: -16.973
bonds (distance) P-C4' energy: -17.388
flat angles C4'-P-C4' energy: -21.379
flat angles P-C4'-P energy: -13.675
tors. eta vs tors. theta energy: -24.738
Dist. restrs. and SS energy: 6.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 274
Temperature: 1.157143
Total energy: -295.138531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.138531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.219714 (E_RNA)
where:
Base-Base interactions energy: -208.860
where: short stacking energy: -80.993
Base-Backbone interact. energy: -0.518
local terms energy: -85.842598
where:
bonds (distance) C4'-P energy: -14.951
bonds (distance) P-C4' energy: -18.144
flat angles C4'-P-C4' energy: -20.324
flat angles P-C4'-P energy: -10.478
tors. eta vs tors. theta energy: -21.945
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 274
Temperature: 1.221429
Total energy: -238.052985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.052985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.442033 (E_RNA)
where:
Base-Base interactions energy: -163.587
where: short stacking energy: -55.867
Base-Backbone interact. energy: -1.139
local terms energy: -75.715346
where:
bonds (distance) C4'-P energy: -20.069
bonds (distance) P-C4' energy: -17.024
flat angles C4'-P-C4' energy: -18.979
flat angles P-C4'-P energy: -12.633
tors. eta vs tors. theta energy: -7.011
Dist. restrs. and SS energy: 2.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 274
Temperature: 1.285714
Total energy: -245.039634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.039634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.315420 (E_RNA)
where:
Base-Base interactions energy: -181.546
where: short stacking energy: -63.672
Base-Backbone interact. energy: -0.195
local terms energy: -63.574124
where:
bonds (distance) C4'-P energy: -13.785
bonds (distance) P-C4' energy: -19.062
flat angles C4'-P-C4' energy: -9.170
flat angles P-C4'-P energy: -12.069
tors. eta vs tors. theta energy: -9.489
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 274
Temperature: 1.350000
Total energy: -193.551849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.551849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.737546 (E_RNA)
where:
Base-Base interactions energy: -122.030
where: short stacking energy: -48.803
Base-Backbone interact. energy: 0.010
local terms energy: -78.718048
where:
bonds (distance) C4'-P energy: -19.181
bonds (distance) P-C4' energy: -16.625
flat angles C4'-P-C4' energy: -20.479
flat angles P-C4'-P energy: -14.902
tors. eta vs tors. theta energy: -7.531
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: 1, replica: 5
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -343.631122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.631122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.677436 (E_RNA)
where:
Base-Base interactions energy: -247.729
where: short stacking energy: -99.185
Base-Backbone interact. energy: -0.280
local terms energy: -95.668188
where:
bonds (distance) C4'-P energy: -13.269
bonds (distance) P-C4' energy: -21.524
flat angles C4'-P-C4' energy: -18.919
flat angles P-C4'-P energy: -14.358
tors. eta vs tors. theta energy: -27.599
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 275
Temperature: 0.964286
Total energy: -332.878433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.878433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.894864 (E_RNA)
where:
Base-Base interactions energy: -237.698
where: short stacking energy: -92.822
Base-Backbone interact. energy: -0.437
local terms energy: -94.759451
where:
bonds (distance) C4'-P energy: -14.556
bonds (distance) P-C4' energy: -21.284
flat angles C4'-P-C4' energy: -22.029
flat angles P-C4'-P energy: -13.873
tors. eta vs tors. theta energy: -23.017
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 275
Temperature: 1.028571
Total energy: -326.046761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.046761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.096383 (E_RNA)
where:
Base-Base interactions energy: -224.616
where: short stacking energy: -92.165
Base-Backbone interact. energy: -0.295
local terms energy: -101.185969
where:
bonds (distance) C4'-P energy: -20.703
bonds (distance) P-C4' energy: -20.259
flat angles C4'-P-C4' energy: -21.413
flat angles P-C4'-P energy: -13.219
tors. eta vs tors. theta energy: -25.592
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 275
Temperature: 1.092857
Total energy: -294.143943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.143943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.462948 (E_RNA)
where:
Base-Base interactions energy: -208.150
where: short stacking energy: -87.238
Base-Backbone interact. energy: -0.721
local terms energy: -92.591731
where:
bonds (distance) C4'-P energy: -18.550
bonds (distance) P-C4' energy: -16.061
flat angles C4'-P-C4' energy: -15.973
flat angles P-C4'-P energy: -15.088
tors. eta vs tors. theta energy: -26.920
Dist. restrs. and SS energy: 7.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 275
Temperature: 1.157143
Total energy: -278.918885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.918885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.477486 (E_RNA)
where:
Base-Base interactions energy: -203.126
where: short stacking energy: -79.484
Base-Backbone interact. energy: -1.315
local terms energy: -75.035851
where:
bonds (distance) C4'-P energy: -8.930
bonds (distance) P-C4' energy: -17.785
flat angles C4'-P-C4' energy: -18.151
flat angles P-C4'-P energy: -13.456
tors. eta vs tors. theta energy: -16.714
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 275
Temperature: 1.221429
Total energy: -265.802538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.802538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.865978 (E_RNA)
where:
Base-Base interactions energy: -187.228
where: short stacking energy: -74.181
Base-Backbone interact. energy: -0.160
local terms energy: -79.478450
where:
bonds (distance) C4'-P energy: -14.781
bonds (distance) P-C4' energy: -16.694
flat angles C4'-P-C4' energy: -20.017
flat angles P-C4'-P energy: -11.911
tors. eta vs tors. theta energy: -16.075
Dist. restrs. and SS energy: 1.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 275
Temperature: 1.285714
Total energy: -232.286808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.286808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.185011 (E_RNA)
where:
Base-Base interactions energy: -161.145
where: short stacking energy: -66.525
Base-Backbone interact. energy: -0.984
local terms energy: -71.055560
where:
bonds (distance) C4'-P energy: -18.105
bonds (distance) P-C4' energy: -16.836
flat angles C4'-P-C4' energy: -11.126
flat angles P-C4'-P energy: -13.372
tors. eta vs tors. theta energy: -11.617
Dist. restrs. and SS energy: 0.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 275
Temperature: 1.350000
Total energy: -185.721666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.721666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.110801 (E_RNA)
where:
Base-Base interactions energy: -123.071
where: short stacking energy: -47.249
Base-Backbone interact. energy: 0.024
local terms energy: -67.064508
where:
bonds (distance) C4'-P energy: -15.744
bonds (distance) P-C4' energy: -14.061
flat angles C4'-P-C4' energy: -19.770
flat angles P-C4'-P energy: -12.126
tors. eta vs tors. theta energy: -5.363
Dist. restrs. and SS energy: 4.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 276
Temperature: 0.900000
Total energy: -347.181522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.181522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.304954 (E_RNA)
where:
Base-Base interactions energy: -247.342
where: short stacking energy: -98.536
Base-Backbone interact. energy: 0.025
local terms energy: -99.988569
where:
bonds (distance) C4'-P energy: -18.494
bonds (distance) P-C4' energy: -22.105
flat angles C4'-P-C4' energy: -21.476
flat angles P-C4'-P energy: -10.637
tors. eta vs tors. theta energy: -27.278
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 276
Temperature: 0.964286
Total energy: -328.433008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.433008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.525967 (E_RNA)
where:
Base-Base interactions energy: -231.352
where: short stacking energy: -89.370
Base-Backbone interact. energy: -1.493
local terms energy: -95.680841
where:
bonds (distance) C4'-P energy: -19.922
bonds (distance) P-C4' energy: -20.252
flat angles C4'-P-C4' energy: -19.353
flat angles P-C4'-P energy: -12.905
tors. eta vs tors. theta energy: -23.249
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 276
Temperature: 1.028571
Total energy: -322.623082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.623082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.079945 (E_RNA)
where:
Base-Base interactions energy: -230.989
where: short stacking energy: -101.709
Base-Backbone interact. energy: 2.300
local terms energy: -94.391025
where:
bonds (distance) C4'-P energy: -17.489
bonds (distance) P-C4' energy: -16.448
flat angles C4'-P-C4' energy: -19.641
flat angles P-C4'-P energy: -15.835
tors. eta vs tors. theta energy: -24.978
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 276
Temperature: 1.092857
Total energy: -298.109171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.109171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.472542 (E_RNA)
where:
Base-Base interactions energy: -226.191
where: short stacking energy: -93.699
Base-Backbone interact. energy: -1.155
local terms energy: -78.126844
where:
bonds (distance) C4'-P energy: -16.225
bonds (distance) P-C4' energy: -14.232
flat angles C4'-P-C4' energy: -13.316
flat angles P-C4'-P energy: -9.967
tors. eta vs tors. theta energy: -24.387
Dist. restrs. and SS energy: 7.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 276
Temperature: 1.157143
Total energy: -281.709080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.709080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.048942 (E_RNA)
where:
Base-Base interactions energy: -199.481
where: short stacking energy: -78.676
Base-Backbone interact. energy: -0.546
local terms energy: -82.021913
where:
bonds (distance) C4'-P energy: -17.084
bonds (distance) P-C4' energy: -14.828
flat angles C4'-P-C4' energy: -20.962
flat angles P-C4'-P energy: -9.521
tors. eta vs tors. theta energy: -19.627
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 276
Temperature: 1.221429
Total energy: -263.811849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.811849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.137930 (E_RNA)
where:
Base-Base interactions energy: -188.222
where: short stacking energy: -65.927
Base-Backbone interact. energy: -0.172
local terms energy: -75.743699
where:
bonds (distance) C4'-P energy: -18.387
bonds (distance) P-C4' energy: -16.410
flat angles C4'-P-C4' energy: -17.572
flat angles P-C4'-P energy: -10.417
tors. eta vs tors. theta energy: -12.957
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 276
Temperature: 1.285714
Total energy: -254.928540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.928540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.030087 (E_RNA)
where:
Base-Base interactions energy: -183.312
where: short stacking energy: -61.642
Base-Backbone interact. energy: -0.986
local terms energy: -70.732428
where:
bonds (distance) C4'-P energy: -15.645
bonds (distance) P-C4' energy: -18.180
flat angles C4'-P-C4' energy: -17.227
flat angles P-C4'-P energy: -6.120
tors. eta vs tors. theta energy: -13.560
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -206.837564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.837564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.705582 (E_RNA)
where:
Base-Base interactions energy: -142.615
where: short stacking energy: -56.300
Base-Backbone interact. energy: -0.861
local terms energy: -68.228903
where:
bonds (distance) C4'-P energy: -16.412
bonds (distance) P-C4' energy: -14.469
flat angles C4'-P-C4' energy: -17.091
flat angles P-C4'-P energy: -14.040
tors. eta vs tors. theta energy: -6.216
Dist. restrs. and SS energy: 4.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -347.114835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.114835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.348140 (E_RNA)
where:
Base-Base interactions energy: -251.602
where: short stacking energy: -98.332
Base-Backbone interact. energy: 0.210
local terms energy: -95.956580
where:
bonds (distance) C4'-P energy: -16.396
bonds (distance) P-C4' energy: -20.216
flat angles C4'-P-C4' energy: -17.198
flat angles P-C4'-P energy: -16.510
tors. eta vs tors. theta energy: -25.635
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 277
Temperature: 0.964286
Total energy: -338.691999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.691999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.745730 (E_RNA)
where:
Base-Base interactions energy: -243.981
where: short stacking energy: -104.289
Base-Backbone interact. energy: -1.131
local terms energy: -93.634207
where:
bonds (distance) C4'-P energy: -15.668
bonds (distance) P-C4' energy: -18.253
flat angles C4'-P-C4' energy: -21.217
flat angles P-C4'-P energy: -10.820
tors. eta vs tors. theta energy: -27.676
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 277
Temperature: 1.028571
Total energy: -328.553365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.553365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.661119 (E_RNA)
where:
Base-Base interactions energy: -240.223
where: short stacking energy: -90.423
Base-Backbone interact. energy: -0.839
local terms energy: -87.599453
where:
bonds (distance) C4'-P energy: -16.156
bonds (distance) P-C4' energy: -14.010
flat angles C4'-P-C4' energy: -18.326
flat angles P-C4'-P energy: -15.272
tors. eta vs tors. theta energy: -23.835
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 277
Temperature: 1.092857
Total energy: -295.895717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.895717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.856371 (E_RNA)
where:
Base-Base interactions energy: -215.189
where: short stacking energy: -85.222
Base-Backbone interact. energy: -2.151
local terms energy: -85.516672
where:
bonds (distance) C4'-P energy: -20.383
bonds (distance) P-C4' energy: -12.474
flat angles C4'-P-C4' energy: -19.000
flat angles P-C4'-P energy: -8.921
tors. eta vs tors. theta energy: -24.738
Dist. restrs. and SS energy: 6.961 (S_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: 1.157143
Total energy: -290.736038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.736038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.032529 (E_RNA)
where:
Base-Base interactions energy: -209.680
where: short stacking energy: -80.159
Base-Backbone interact. energy: 0.907
local terms energy: -82.258959
where:
bonds (distance) C4'-P energy: -20.410
bonds (distance) P-C4' energy: -15.919
flat angles C4'-P-C4' energy: -16.564
flat angles P-C4'-P energy: -11.630
tors. eta vs tors. theta energy: -17.736
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 277
Temperature: 1.221429
Total energy: -264.068414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.068414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.114387 (E_RNA)
where:
Base-Base interactions energy: -183.921
where: short stacking energy: -65.520
Base-Backbone interact. energy: -0.775
local terms energy: -79.418550
where:
bonds (distance) C4'-P energy: -15.597
bonds (distance) P-C4' energy: -16.596
flat angles C4'-P-C4' energy: -20.040
flat angles P-C4'-P energy: -14.072
tors. eta vs tors. theta energy: -13.114
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 277
Temperature: 1.285714
Total energy: -243.987467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.987467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.432946 (E_RNA)
where:
Base-Base interactions energy: -174.212
where: short stacking energy: -67.985
Base-Backbone interact. energy: -0.201
local terms energy: -75.019090
where:
bonds (distance) C4'-P energy: -14.904
bonds (distance) P-C4' energy: -17.967
flat angles C4'-P-C4' energy: -18.984
flat angles P-C4'-P energy: -9.779
tors. eta vs tors. theta energy: -13.385
Dist. restrs. and SS energy: 5.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -197.300140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.300140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.957068 (E_RNA)
where:
Base-Base interactions energy: -130.159
where: short stacking energy: -51.619
Base-Backbone interact. energy: -0.699
local terms energy: -73.098676
where:
bonds (distance) C4'-P energy: -17.268
bonds (distance) P-C4' energy: -19.963
flat angles C4'-P-C4' energy: -12.195
flat angles P-C4'-P energy: -12.279
tors. eta vs tors. theta energy: -11.394
Dist. restrs. and SS energy: 6.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -340.147675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.147675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.177088 (E_RNA)
where:
Base-Base interactions energy: -237.764
where: short stacking energy: -100.919
Base-Backbone interact. energy: -0.568
local terms energy: -101.845337
where:
bonds (distance) C4'-P energy: -19.815
bonds (distance) P-C4' energy: -20.977
flat angles C4'-P-C4' energy: -20.272
flat angles P-C4'-P energy: -15.581
tors. eta vs tors. theta energy: -25.201
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 278
Temperature: 0.964286
Total energy: -338.038530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.038530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.054034 (E_RNA)
where:
Base-Base interactions energy: -241.519
where: short stacking energy: -91.454
Base-Backbone interact. energy: 0.180
local terms energy: -96.715460
where:
bonds (distance) C4'-P energy: -17.547
bonds (distance) P-C4' energy: -20.331
flat angles C4'-P-C4' energy: -21.437
flat angles P-C4'-P energy: -12.997
tors. eta vs tors. theta energy: -24.403
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 278
Temperature: 1.028571
Total energy: -305.666912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.666912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.069605 (E_RNA)
where:
Base-Base interactions energy: -216.371
where: short stacking energy: -87.503
Base-Backbone interact. energy: -1.252
local terms energy: -96.446770
where:
bonds (distance) C4'-P energy: -15.022
bonds (distance) P-C4' energy: -20.855
flat angles C4'-P-C4' energy: -19.662
flat angles P-C4'-P energy: -15.110
tors. eta vs tors. theta energy: -25.798
Dist. restrs. and SS energy: 8.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 278
Temperature: 1.092857
Total energy: -318.647442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.647442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.689650 (E_RNA)
where:
Base-Base interactions energy: -227.660
where: short stacking energy: -89.093
Base-Backbone interact. energy: -0.862
local terms energy: -90.167732
where:
bonds (distance) C4'-P energy: -14.172
bonds (distance) P-C4' energy: -19.328
flat angles C4'-P-C4' energy: -18.173
flat angles P-C4'-P energy: -16.295
tors. eta vs tors. theta energy: -22.200
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 278
Temperature: 1.157143
Total energy: -286.607557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.607557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.025075 (E_RNA)
where:
Base-Base interactions energy: -205.704
where: short stacking energy: -77.370
Base-Backbone interact. energy: -0.530
local terms energy: -80.790895
where:
bonds (distance) C4'-P energy: -17.497
bonds (distance) P-C4' energy: -16.317
flat angles C4'-P-C4' energy: -17.689
flat angles P-C4'-P energy: -9.684
tors. eta vs tors. theta energy: -19.603
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 278
Temperature: 1.221429
Total energy: -292.355838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.355838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.509919 (E_RNA)
where:
Base-Base interactions energy: -203.800
where: short stacking energy: -86.825
Base-Backbone interact. energy: 0.776
local terms energy: -89.486013
where:
bonds (distance) C4'-P energy: -17.251
bonds (distance) P-C4' energy: -17.338
flat angles C4'-P-C4' energy: -21.858
flat angles P-C4'-P energy: -13.305
tors. eta vs tors. theta energy: -19.733
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 278
Temperature: 1.285714
Total energy: -206.395720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.395720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.241146 (E_RNA)
where:
Base-Base interactions energy: -135.190
where: short stacking energy: -49.747
Base-Backbone interact. energy: -0.056
local terms energy: -74.995552
where:
bonds (distance) C4'-P energy: -19.219
bonds (distance) P-C4' energy: -21.327
flat angles C4'-P-C4' energy: -15.378
flat angles P-C4'-P energy: -10.060
tors. eta vs tors. theta energy: -9.012
Dist. restrs. and SS energy: 3.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -254.379366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.379366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.614957 (E_RNA)
where:
Base-Base interactions energy: -179.589
where: short stacking energy: -68.189
Base-Backbone interact. energy: -0.447
local terms energy: -76.578458
where:
bonds (distance) C4'-P energy: -16.221
bonds (distance) P-C4' energy: -15.435
flat angles C4'-P-C4' energy: -17.788
flat angles P-C4'-P energy: -13.839
tors. eta vs tors. theta energy: -13.295
Dist. restrs. and SS energy: 2.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 279
Temperature: 0.900000
Total energy: -338.783658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.783658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.783658 (E_RNA)
where:
Base-Base interactions energy: -236.658
where: short stacking energy: -98.363
Base-Backbone interact. energy: -0.823
local terms energy: -101.302987
where:
bonds (distance) C4'-P energy: -19.169
bonds (distance) P-C4' energy: -20.380
flat angles C4'-P-C4' energy: -21.531
flat angles P-C4'-P energy: -15.823
tors. eta vs tors. theta energy: -24.400
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 279
Temperature: 0.964286
Total energy: -338.186298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.186298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.211484 (E_RNA)
where:
Base-Base interactions energy: -245.360
where: short stacking energy: -99.396
Base-Backbone interact. energy: 0.608
local terms energy: -93.459056
where:
bonds (distance) C4'-P energy: -18.676
bonds (distance) P-C4' energy: -20.876
flat angles C4'-P-C4' energy: -16.353
flat angles P-C4'-P energy: -11.824
tors. eta vs tors. theta energy: -25.730
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 279
Temperature: 1.028571
Total energy: -293.032399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.032399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.961722 (E_RNA)
where:
Base-Base interactions energy: -215.055
where: short stacking energy: -80.300
Base-Backbone interact. energy: -0.251
local terms energy: -85.655553
where:
bonds (distance) C4'-P energy: -12.414
bonds (distance) P-C4' energy: -16.499
flat angles C4'-P-C4' energy: -19.486
flat angles P-C4'-P energy: -13.593
tors. eta vs tors. theta energy: -23.663
Dist. restrs. and SS energy: 7.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 279
Temperature: 1.092857
Total energy: -298.244202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.244202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.291847 (E_RNA)
where:
Base-Base interactions energy: -229.763
where: short stacking energy: -86.868
Base-Backbone interact. energy: -0.457
local terms energy: -68.071650
where:
bonds (distance) C4'-P energy: -10.191
bonds (distance) P-C4' energy: -11.789
flat angles C4'-P-C4' energy: -16.603
flat angles P-C4'-P energy: -9.228
tors. eta vs tors. theta energy: -20.260
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 279
Temperature: 1.157143
Total energy: -291.500526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.500526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.729699 (E_RNA)
where:
Base-Base interactions energy: -210.973
where: short stacking energy: -82.351
Base-Backbone interact. energy: -0.735
local terms energy: -80.021157
where:
bonds (distance) C4'-P energy: -18.226
bonds (distance) P-C4' energy: -16.459
flat angles C4'-P-C4' energy: -17.146
flat angles P-C4'-P energy: -8.252
tors. eta vs tors. theta energy: -19.938
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 279
Temperature: 1.221429
Total energy: -270.282320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.282320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.500331 (E_RNA)
where:
Base-Base interactions energy: -194.653
where: short stacking energy: -79.971
Base-Backbone interact. energy: 0.287
local terms energy: -76.134048
where:
bonds (distance) C4'-P energy: -13.186
bonds (distance) P-C4' energy: -18.726
flat angles C4'-P-C4' energy: -21.388
flat angles P-C4'-P energy: -8.193
tors. eta vs tors. theta energy: -14.641
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 279
Temperature: 1.285714
Total energy: -209.170511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.170511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.996159 (E_RNA)
where:
Base-Base interactions energy: -148.627
where: short stacking energy: -56.569
Base-Backbone interact. energy: -0.694
local terms energy: -63.674813
where:
bonds (distance) C4'-P energy: -13.664
bonds (distance) P-C4' energy: -16.177
flat angles C4'-P-C4' energy: -15.820
flat angles P-C4'-P energy: -12.136
tors. eta vs tors. theta energy: -5.879
Dist. restrs. and SS energy: 3.826 (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: 2
=====================================
Write number: 279
Temperature: 1.350000
Total energy: -249.856309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.856309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.145116 (E_RNA)
where:
Base-Base interactions energy: -183.354
where: short stacking energy: -68.350
Base-Backbone interact. energy: -0.504
local terms energy: -66.287257
where:
bonds (distance) C4'-P energy: -11.323
bonds (distance) P-C4' energy: -16.907
flat angles C4'-P-C4' energy: -11.307
flat angles P-C4'-P energy: -8.945
tors. eta vs tors. theta energy: -17.805
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -340.161284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.161284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.392887 (E_RNA)
where:
Base-Base interactions energy: -248.106
where: short stacking energy: -98.837
Base-Backbone interact. energy: -1.545
local terms energy: -90.742364
where:
bonds (distance) C4'-P energy: -17.717
bonds (distance) P-C4' energy: -19.824
flat angles C4'-P-C4' energy: -19.027
flat angles P-C4'-P energy: -10.306
tors. eta vs tors. theta energy: -23.869
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 280
Temperature: 0.964286
Total energy: -342.176215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.176215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.421766 (E_RNA)
where:
Base-Base interactions energy: -240.683
where: short stacking energy: -98.888
Base-Backbone interact. energy: -0.745
local terms energy: -100.994356
where:
bonds (distance) C4'-P energy: -17.715
bonds (distance) P-C4' energy: -23.944
flat angles C4'-P-C4' energy: -21.357
flat angles P-C4'-P energy: -14.286
tors. eta vs tors. theta energy: -23.692
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 280
Temperature: 1.028571
Total energy: -298.150641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.150641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.917482 (E_RNA)
where:
Base-Base interactions energy: -213.359
where: short stacking energy: -82.990
Base-Backbone interact. energy: -0.769
local terms energy: -91.789243
where:
bonds (distance) C4'-P energy: -15.344
bonds (distance) P-C4' energy: -19.207
flat angles C4'-P-C4' energy: -21.477
flat angles P-C4'-P energy: -11.396
tors. eta vs tors. theta energy: -24.365
Dist. restrs. and SS energy: 7.767 (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: 6
=====================================
Write number: 280
Temperature: 1.092857
Total energy: -309.417868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.417868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.521132 (E_RNA)
where:
Base-Base interactions energy: -228.859
where: short stacking energy: -79.488
Base-Backbone interact. energy: 1.185
local terms energy: -81.847234
where:
bonds (distance) C4'-P energy: -17.935
bonds (distance) P-C4' energy: -17.182
flat angles C4'-P-C4' energy: -18.808
flat angles P-C4'-P energy: -8.331
tors. eta vs tors. theta energy: -19.592
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 280
Temperature: 1.157143
Total energy: -315.553145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.553145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.749193 (E_RNA)
where:
Base-Base interactions energy: -229.296
where: short stacking energy: -92.365
Base-Backbone interact. energy: -0.706
local terms energy: -85.746819
where:
bonds (distance) C4'-P energy: -14.097
bonds (distance) P-C4' energy: -18.794
flat angles C4'-P-C4' energy: -15.510
flat angles P-C4'-P energy: -15.139
tors. eta vs tors. theta energy: -22.207
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 280
Temperature: 1.221429
Total energy: -264.155525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.155525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.155525 (E_RNA)
where:
Base-Base interactions energy: -188.430
where: short stacking energy: -69.076
Base-Backbone interact. energy: -0.732
local terms energy: -74.994260
where:
bonds (distance) C4'-P energy: -12.993
bonds (distance) P-C4' energy: -12.089
flat angles C4'-P-C4' energy: -22.523
flat angles P-C4'-P energy: -13.859
tors. eta vs tors. theta energy: -13.530
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 280
Temperature: 1.285714
Total energy: -247.661339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.661339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.006850 (E_RNA)
where:
Base-Base interactions energy: -172.334
where: short stacking energy: -68.675
Base-Backbone interact. energy: -0.356
local terms energy: -77.316297
where:
bonds (distance) C4'-P energy: -11.983
bonds (distance) P-C4' energy: -17.702
flat angles C4'-P-C4' energy: -17.832
flat angles P-C4'-P energy: -11.888
tors. eta vs tors. theta energy: -17.911
Dist. restrs. and SS energy: 2.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 280
Temperature: 1.350000
Total energy: -206.892358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.892358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.265804 (E_RNA)
where:
Base-Base interactions energy: -143.794
where: short stacking energy: -60.281
Base-Backbone interact. energy: 1.386
local terms energy: -71.858500
where:
bonds (distance) C4'-P energy: -18.320
bonds (distance) P-C4' energy: -15.822
flat angles C4'-P-C4' energy: -17.273
flat angles P-C4'-P energy: -10.020
tors. eta vs tors. theta energy: -10.422
Dist. restrs. and SS energy: 7.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 281
Temperature: 0.900000
Total energy: -341.520509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.520509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.785705 (E_RNA)
where:
Base-Base interactions energy: -252.327
where: short stacking energy: -104.154
Base-Backbone interact. energy: 0.648
local terms energy: -90.106481
where:
bonds (distance) C4'-P energy: -14.554
bonds (distance) P-C4' energy: -18.585
flat angles C4'-P-C4' energy: -22.036
flat angles P-C4'-P energy: -10.807
tors. eta vs tors. theta energy: -24.124
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 281
Temperature: 0.964286
Total energy: -298.501457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.501457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.368844 (E_RNA)
where:
Base-Base interactions energy: -210.152
where: short stacking energy: -78.013
Base-Backbone interact. energy: -3.221
local terms energy: -91.995560
where:
bonds (distance) C4'-P energy: -16.540
bonds (distance) P-C4' energy: -18.646
flat angles C4'-P-C4' energy: -23.190
flat angles P-C4'-P energy: -12.006
tors. eta vs tors. theta energy: -21.613
Dist. restrs. and SS energy: 6.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 281
Temperature: 1.028571
Total energy: -317.900566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.900566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.126536 (E_RNA)
where:
Base-Base interactions energy: -225.439
where: short stacking energy: -98.838
Base-Backbone interact. energy: -0.492
local terms energy: -92.195310
where:
bonds (distance) C4'-P energy: -19.471
bonds (distance) P-C4' energy: -17.566
flat angles C4'-P-C4' energy: -15.262
flat angles P-C4'-P energy: -13.642
tors. eta vs tors. theta energy: -26.253
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 281
Temperature: 1.092857
Total energy: -316.825205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.825205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.086881 (E_RNA)
where:
Base-Base interactions energy: -231.601
where: short stacking energy: -92.624
Base-Backbone interact. energy: -0.937
local terms energy: -84.548899
where:
bonds (distance) C4'-P energy: -15.219
bonds (distance) P-C4' energy: -18.287
flat angles C4'-P-C4' energy: -19.306
flat angles P-C4'-P energy: -9.957
tors. eta vs tors. theta energy: -21.779
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 281
Temperature: 1.157143
Total energy: -299.995253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.995253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.257849 (E_RNA)
where:
Base-Base interactions energy: -215.560
where: short stacking energy: -72.890
Base-Backbone interact. energy: -0.065
local terms energy: -84.633084
where:
bonds (distance) C4'-P energy: -12.510
bonds (distance) P-C4' energy: -19.430
flat angles C4'-P-C4' energy: -22.606
flat angles P-C4'-P energy: -12.320
tors. eta vs tors. theta energy: -17.766
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 281
Temperature: 1.221429
Total energy: -261.568523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.568523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.749598 (E_RNA)
where:
Base-Base interactions energy: -184.558
where: short stacking energy: -73.172
Base-Backbone interact. energy: -0.593
local terms energy: -76.598656
where:
bonds (distance) C4'-P energy: -20.720
bonds (distance) P-C4' energy: -15.732
flat angles C4'-P-C4' energy: -18.535
flat angles P-C4'-P energy: -6.487
tors. eta vs tors. theta energy: -15.124
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 281
Temperature: 1.285714
Total energy: -277.764822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.764822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.811408 (E_RNA)
where:
Base-Base interactions energy: -203.272
where: short stacking energy: -74.325
Base-Backbone interact. energy: -0.451
local terms energy: -74.088374
where:
bonds (distance) C4'-P energy: -16.532
bonds (distance) P-C4' energy: -16.440
flat angles C4'-P-C4' energy: -19.001
flat angles P-C4'-P energy: -6.592
tors. eta vs tors. theta energy: -15.524
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 281
Temperature: 1.350000
Total energy: -203.036091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.036091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.964091 (E_RNA)
where:
Base-Base interactions energy: -144.453
where: short stacking energy: -60.376
Base-Backbone interact. energy: -0.584
local terms energy: -67.926936
where:
bonds (distance) C4'-P energy: -12.386
bonds (distance) P-C4' energy: -14.242
flat angles C4'-P-C4' energy: -17.853
flat angles P-C4'-P energy: -8.601
tors. eta vs tors. theta energy: -14.845
Dist. restrs. and SS energy: 9.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 282
Temperature: 0.900000
Total energy: -317.005533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.005533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.008340 (E_RNA)
where:
Base-Base interactions energy: -228.044
where: short stacking energy: -92.178
Base-Backbone interact. energy: -0.411
local terms energy: -97.553209
where:
bonds (distance) C4'-P energy: -17.125
bonds (distance) P-C4' energy: -20.039
flat angles C4'-P-C4' energy: -20.078
flat angles P-C4'-P energy: -16.626
tors. eta vs tors. theta energy: -23.686
Dist. restrs. and SS energy: 9.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 282
Temperature: 0.964286
Total energy: -329.086164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.086164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.123523 (E_RNA)
where:
Base-Base interactions energy: -229.619
where: short stacking energy: -84.036
Base-Backbone interact. energy: 0.323
local terms energy: -99.827189
where:
bonds (distance) C4'-P energy: -21.103
bonds (distance) P-C4' energy: -19.466
flat angles C4'-P-C4' energy: -20.329
flat angles P-C4'-P energy: -12.342
tors. eta vs tors. theta energy: -26.586
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 282
Temperature: 1.028571
Total energy: -328.241835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.241835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.285646 (E_RNA)
where:
Base-Base interactions energy: -227.650
where: short stacking energy: -94.540
Base-Backbone interact. energy: -0.182
local terms energy: -100.453260
where:
bonds (distance) C4'-P energy: -21.760
bonds (distance) P-C4' energy: -21.690
flat angles C4'-P-C4' energy: -19.574
flat angles P-C4'-P energy: -12.833
tors. eta vs tors. theta energy: -24.597
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 282
Temperature: 1.092857
Total energy: -304.337064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.337064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.764931 (E_RNA)
where:
Base-Base interactions energy: -220.495
where: short stacking energy: -87.845
Base-Backbone interact. energy: 0.057
local terms energy: -84.326962
where:
bonds (distance) C4'-P energy: -16.740
bonds (distance) P-C4' energy: -18.144
flat angles C4'-P-C4' energy: -13.360
flat angles P-C4'-P energy: -15.712
tors. eta vs tors. theta energy: -20.371
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 282
Temperature: 1.157143
Total energy: -273.504465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.504465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.543122 (E_RNA)
where:
Base-Base interactions energy: -189.267
where: short stacking energy: -76.146
Base-Backbone interact. energy: -0.636
local terms energy: -83.640281
where:
bonds (distance) C4'-P energy: -14.930
bonds (distance) P-C4' energy: -19.219
flat angles C4'-P-C4' energy: -19.212
flat angles P-C4'-P energy: -13.215
tors. eta vs tors. theta energy: -17.065
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 282
Temperature: 1.221429
Total energy: -293.687396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.687396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.993752 (E_RNA)
where:
Base-Base interactions energy: -203.109
where: short stacking energy: -68.353
Base-Backbone interact. energy: -1.275
local terms energy: -89.609590
where:
bonds (distance) C4'-P energy: -18.622
bonds (distance) P-C4' energy: -19.731
flat angles C4'-P-C4' energy: -20.102
flat angles P-C4'-P energy: -13.452
tors. eta vs tors. theta energy: -17.703
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 282
Temperature: 1.285714
Total energy: -286.967950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.967950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.002166 (E_RNA)
where:
Base-Base interactions energy: -206.756
where: short stacking energy: -81.227
Base-Backbone interact. energy: 0.347
local terms energy: -80.592356
where:
bonds (distance) C4'-P energy: -14.469
bonds (distance) P-C4' energy: -19.237
flat angles C4'-P-C4' energy: -16.678
flat angles P-C4'-P energy: -13.429
tors. eta vs tors. theta energy: -16.779
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -201.117113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.117113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.341818 (E_RNA)
where:
Base-Base interactions energy: -157.032
where: short stacking energy: -53.788
Base-Backbone interact. energy: -1.805
local terms energy: -51.505096
where:
bonds (distance) C4'-P energy: -7.731
bonds (distance) P-C4' energy: -18.470
flat angles C4'-P-C4' energy: -14.570
flat angles P-C4'-P energy: -0.307
tors. eta vs tors. theta energy: -10.427
Dist. restrs. and SS energy: 9.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -304.661574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.661574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.484761 (E_RNA)
where:
Base-Base interactions energy: -221.360
where: short stacking energy: -86.010
Base-Backbone interact. energy: -2.020
local terms energy: -90.104591
where:
bonds (distance) C4'-P energy: -16.672
bonds (distance) P-C4' energy: -19.247
flat angles C4'-P-C4' energy: -17.285
flat angles P-C4'-P energy: -14.289
tors. eta vs tors. theta energy: -22.611
Dist. restrs. and SS energy: 8.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 283
Temperature: 0.964286
Total energy: -334.893536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.893536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.015904 (E_RNA)
where:
Base-Base interactions energy: -237.557
where: short stacking energy: -98.351
Base-Backbone interact. energy: -1.063
local terms energy: -96.395856
where:
bonds (distance) C4'-P energy: -15.058
bonds (distance) P-C4' energy: -16.556
flat angles C4'-P-C4' energy: -19.208
flat angles P-C4'-P energy: -19.555
tors. eta vs tors. theta energy: -26.019
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 283
Temperature: 1.028571
Total energy: -325.679017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.679017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.862666 (E_RNA)
where:
Base-Base interactions energy: -240.139
where: short stacking energy: -94.723
Base-Backbone interact. energy: 3.575
local terms energy: -89.298590
where:
bonds (distance) C4'-P energy: -15.439
bonds (distance) P-C4' energy: -16.010
flat angles C4'-P-C4' energy: -18.821
flat angles P-C4'-P energy: -14.204
tors. eta vs tors. theta energy: -24.825
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 283
Temperature: 1.092857
Total energy: -316.441777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.441777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.501551 (E_RNA)
where:
Base-Base interactions energy: -229.397
where: short stacking energy: -89.719
Base-Backbone interact. energy: -0.984
local terms energy: -86.120750
where:
bonds (distance) C4'-P energy: -15.463
bonds (distance) P-C4' energy: -14.084
flat angles C4'-P-C4' energy: -21.128
flat angles P-C4'-P energy: -13.695
tors. eta vs tors. theta energy: -21.751
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 283
Temperature: 1.157143
Total energy: -288.785495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.785495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.038920 (E_RNA)
where:
Base-Base interactions energy: -202.872
where: short stacking energy: -78.305
Base-Backbone interact. energy: -1.322
local terms energy: -84.844373
where:
bonds (distance) C4'-P energy: -12.848
bonds (distance) P-C4' energy: -18.213
flat angles C4'-P-C4' energy: -22.433
flat angles P-C4'-P energy: -12.327
tors. eta vs tors. theta energy: -19.024
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 283
Temperature: 1.221429
Total energy: -287.759427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.759427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.847052 (E_RNA)
where:
Base-Base interactions energy: -203.533
where: short stacking energy: -75.121
Base-Backbone interact. energy: -0.339
local terms energy: -83.974782
where:
bonds (distance) C4'-P energy: -17.245
bonds (distance) P-C4' energy: -17.107
flat angles C4'-P-C4' energy: -20.419
flat angles P-C4'-P energy: -10.143
tors. eta vs tors. theta energy: -19.062
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 283
Temperature: 1.285714
Total energy: -278.941862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.941862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.814541 (E_RNA)
where:
Base-Base interactions energy: -202.835
where: short stacking energy: -76.664
Base-Backbone interact. energy: 0.030
local terms energy: -77.009159
where:
bonds (distance) C4'-P energy: -13.444
bonds (distance) P-C4' energy: -19.273
flat angles C4'-P-C4' energy: -15.125
flat angles P-C4'-P energy: -11.677
tors. eta vs tors. theta energy: -17.490
Dist. restrs. and SS energy: 0.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -217.306951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.306951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.772073 (E_RNA)
where:
Base-Base interactions energy: -151.902
where: short stacking energy: -54.544
Base-Backbone interact. energy: -0.103
local terms energy: -73.767048
where:
bonds (distance) C4'-P energy: -14.708
bonds (distance) P-C4' energy: -18.015
flat angles C4'-P-C4' energy: -19.422
flat angles P-C4'-P energy: -9.904
tors. eta vs tors. theta energy: -11.717
Dist. restrs. and SS energy: 8.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 284
Temperature: 0.900000
Total energy: -344.312729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.312729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.417171 (E_RNA)
where:
Base-Base interactions energy: -243.977
where: short stacking energy: -103.436
Base-Backbone interact. energy: -0.323
local terms energy: -100.116739
where:
bonds (distance) C4'-P energy: -16.715
bonds (distance) P-C4' energy: -22.810
flat angles C4'-P-C4' energy: -19.017
flat angles P-C4'-P energy: -16.753
tors. eta vs tors. theta energy: -24.821
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 284
Temperature: 0.964286
Total energy: -304.879891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.879891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.358047 (E_RNA)
where:
Base-Base interactions energy: -225.108
where: short stacking energy: -81.061
Base-Backbone interact. energy: 1.513
local terms energy: -88.762602
where:
bonds (distance) C4'-P energy: -19.284
bonds (distance) P-C4' energy: -22.102
flat angles C4'-P-C4' energy: -12.662
flat angles P-C4'-P energy: -9.838
tors. eta vs tors. theta energy: -24.876
Dist. restrs. and SS energy: 7.478 (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: 8
=====================================
Write number: 284
Temperature: 1.028571
Total energy: -322.284091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.284091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.501250 (E_RNA)
where:
Base-Base interactions energy: -232.815
where: short stacking energy: -90.474
Base-Backbone interact. energy: -1.047
local terms energy: -88.639124
where:
bonds (distance) C4'-P energy: -17.291
bonds (distance) P-C4' energy: -19.893
flat angles C4'-P-C4' energy: -20.710
flat angles P-C4'-P energy: -8.882
tors. eta vs tors. theta energy: -21.864
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 284
Temperature: 1.092857
Total energy: -329.595883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.595883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.612059 (E_RNA)
where:
Base-Base interactions energy: -233.360
where: short stacking energy: -91.057
Base-Backbone interact. energy: 1.601
local terms energy: -97.853737
where:
bonds (distance) C4'-P energy: -21.432
bonds (distance) P-C4' energy: -19.622
flat angles C4'-P-C4' energy: -22.504
flat angles P-C4'-P energy: -12.506
tors. eta vs tors. theta energy: -21.789
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 284
Temperature: 1.157143
Total energy: -288.983008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.983008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.102711 (E_RNA)
where:
Base-Base interactions energy: -205.092
where: short stacking energy: -77.524
Base-Backbone interact. energy: 0.338
local terms energy: -84.348655
where:
bonds (distance) C4'-P energy: -17.596
bonds (distance) P-C4' energy: -18.987
flat angles C4'-P-C4' energy: -19.635
flat angles P-C4'-P energy: -9.167
tors. eta vs tors. theta energy: -18.963
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 284
Temperature: 1.221429
Total energy: -289.965645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.965645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.986230 (E_RNA)
where:
Base-Base interactions energy: -207.988
where: short stacking energy: -79.572
Base-Backbone interact. energy: 1.820
local terms energy: -83.817987
where:
bonds (distance) C4'-P energy: -13.640
bonds (distance) P-C4' energy: -16.266
flat angles C4'-P-C4' energy: -20.733
flat angles P-C4'-P energy: -14.151
tors. eta vs tors. theta energy: -19.028
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 284
Temperature: 1.285714
Total energy: -269.165132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.165132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.813188 (E_RNA)
where:
Base-Base interactions energy: -200.630
where: short stacking energy: -75.113
Base-Backbone interact. energy: -0.678
local terms energy: -68.504871
where:
bonds (distance) C4'-P energy: -16.614
bonds (distance) P-C4' energy: -11.507
flat angles C4'-P-C4' energy: -15.744
flat angles P-C4'-P energy: -6.951
tors. eta vs tors. theta energy: -17.688
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -192.290510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.290510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.122422 (E_RNA)
where:
Base-Base interactions energy: -137.777
where: short stacking energy: -47.407
Base-Backbone interact. energy: -0.623
local terms energy: -62.721915
where:
bonds (distance) C4'-P energy: -13.803
bonds (distance) P-C4' energy: -14.447
flat angles C4'-P-C4' energy: -17.361
flat angles P-C4'-P energy: -8.397
tors. eta vs tors. theta energy: -8.714
Dist. restrs. and SS energy: 8.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 285
Temperature: 0.900000
Total energy: -345.654786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.654786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.713942 (E_RNA)
where:
Base-Base interactions energy: -241.975
where: short stacking energy: -94.446
Base-Backbone interact. energy: -0.824
local terms energy: -102.914741
where:
bonds (distance) C4'-P energy: -19.397
bonds (distance) P-C4' energy: -21.485
flat angles C4'-P-C4' energy: -20.063
flat angles P-C4'-P energy: -15.473
tors. eta vs tors. theta energy: -26.497
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 285
Temperature: 0.964286
Total energy: -313.622083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.622083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.101355 (E_RNA)
where:
Base-Base interactions energy: -227.379
where: short stacking energy: -92.382
Base-Backbone interact. energy: -0.947
local terms energy: -85.774992
where:
bonds (distance) C4'-P energy: -17.150
bonds (distance) P-C4' energy: -20.588
flat angles C4'-P-C4' energy: -15.594
flat angles P-C4'-P energy: -11.833
tors. eta vs tors. theta energy: -20.611
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 285
Temperature: 1.028571
Total energy: -303.537740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.537740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.595295 (E_RNA)
where:
Base-Base interactions energy: -217.877
where: short stacking energy: -93.167
Base-Backbone interact. energy: 0.103
local terms energy: -92.821116
where:
bonds (distance) C4'-P energy: -13.767
bonds (distance) P-C4' energy: -19.302
flat angles C4'-P-C4' energy: -22.264
flat angles P-C4'-P energy: -11.324
tors. eta vs tors. theta energy: -26.164
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: 4, replica: 5
=====================================
Write number: 285
Temperature: 1.092857
Total energy: -327.635967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.635967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.847297 (E_RNA)
where:
Base-Base interactions energy: -228.766
where: short stacking energy: -86.736
Base-Backbone interact. energy: -0.102
local terms energy: -98.979207
where:
bonds (distance) C4'-P energy: -20.734
bonds (distance) P-C4' energy: -19.508
flat angles C4'-P-C4' energy: -24.025
flat angles P-C4'-P energy: -13.073
tors. eta vs tors. theta energy: -21.639
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 285
Temperature: 1.157143
Total energy: -312.633099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.633099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.852929 (E_RNA)
where:
Base-Base interactions energy: -219.196
where: short stacking energy: -84.955
Base-Backbone interact. energy: -0.562
local terms energy: -93.095270
where:
bonds (distance) C4'-P energy: -20.316
bonds (distance) P-C4' energy: -18.131
flat angles C4'-P-C4' energy: -19.272
flat angles P-C4'-P energy: -13.390
tors. eta vs tors. theta energy: -21.986
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 285
Temperature: 1.221429
Total energy: -282.113762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.113762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.387994 (E_RNA)
where:
Base-Base interactions energy: -219.284
where: short stacking energy: -79.908
Base-Backbone interact. energy: -0.432
local terms energy: -62.671839
where:
bonds (distance) C4'-P energy: -7.468
bonds (distance) P-C4' energy: -11.567
flat angles C4'-P-C4' energy: -12.517
flat angles P-C4'-P energy: -11.263
tors. eta vs tors. theta energy: -19.857
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 285
Temperature: 1.285714
Total energy: -268.926930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.926930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.192546 (E_RNA)
where:
Base-Base interactions energy: -199.925
where: short stacking energy: -77.853
Base-Backbone interact. energy: -0.600
local terms energy: -68.667846
where:
bonds (distance) C4'-P energy: -14.765
bonds (distance) P-C4' energy: -15.589
flat angles C4'-P-C4' energy: -14.104
flat angles P-C4'-P energy: -8.277
tors. eta vs tors. theta energy: -15.933
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 285
Temperature: 1.350000
Total energy: -197.105710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.105710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.270870 (E_RNA)
where:
Base-Base interactions energy: -142.757
where: short stacking energy: -50.843
Base-Backbone interact. energy: -0.278
local terms energy: -65.236051
where:
bonds (distance) C4'-P energy: -12.070
bonds (distance) P-C4' energy: -20.554
flat angles C4'-P-C4' energy: -12.361
flat angles P-C4'-P energy: -9.609
tors. eta vs tors. theta energy: -10.641
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: 1, replica: 8
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -330.873958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.873958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.911974 (E_RNA)
where:
Base-Base interactions energy: -236.638
where: short stacking energy: -91.435
Base-Backbone interact. energy: -1.342
local terms energy: -92.931845
where:
bonds (distance) C4'-P energy: -15.290
bonds (distance) P-C4' energy: -20.591
flat angles C4'-P-C4' energy: -20.798
flat angles P-C4'-P energy: -13.694
tors. eta vs tors. theta energy: -22.559
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 286
Temperature: 0.964286
Total energy: -338.865635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.865635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.924296 (E_RNA)
where:
Base-Base interactions energy: -249.618
where: short stacking energy: -96.304
Base-Backbone interact. energy: -0.501
local terms energy: -88.805066
where:
bonds (distance) C4'-P energy: -18.949
bonds (distance) P-C4' energy: -12.910
flat angles C4'-P-C4' energy: -19.643
flat angles P-C4'-P energy: -12.181
tors. eta vs tors. theta energy: -25.123
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 286
Temperature: 1.028571
Total energy: -334.933346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.933346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.053280 (E_RNA)
where:
Base-Base interactions energy: -246.029
where: short stacking energy: -97.571
Base-Backbone interact. energy: -0.487
local terms energy: -88.537220
where:
bonds (distance) C4'-P energy: -16.744
bonds (distance) P-C4' energy: -14.775
flat angles C4'-P-C4' energy: -20.465
flat angles P-C4'-P energy: -11.351
tors. eta vs tors. theta energy: -25.203
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 286
Temperature: 1.092857
Total energy: -301.903662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.903662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.936007 (E_RNA)
where:
Base-Base interactions energy: -208.104
where: short stacking energy: -86.066
Base-Backbone interact. energy: -0.484
local terms energy: -100.348669
where:
bonds (distance) C4'-P energy: -20.349
bonds (distance) P-C4' energy: -17.962
flat angles C4'-P-C4' energy: -20.941
flat angles P-C4'-P energy: -14.649
tors. eta vs tors. theta energy: -26.448
Dist. restrs. and SS energy: 7.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 286
Temperature: 1.157143
Total energy: -295.950032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.950032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.150638 (E_RNA)
where:
Base-Base interactions energy: -206.813
where: short stacking energy: -80.141
Base-Backbone interact. energy: -1.599
local terms energy: -87.739518
where:
bonds (distance) C4'-P energy: -14.737
bonds (distance) P-C4' energy: -23.004
flat angles C4'-P-C4' energy: -17.443
flat angles P-C4'-P energy: -11.982
tors. eta vs tors. theta energy: -20.573
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 286
Temperature: 1.221429
Total energy: -287.143888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.143888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.205608 (E_RNA)
where:
Base-Base interactions energy: -204.414
where: short stacking energy: -74.117
Base-Backbone interact. energy: -0.126
local terms energy: -82.665445
where:
bonds (distance) C4'-P energy: -17.260
bonds (distance) P-C4' energy: -17.904
flat angles C4'-P-C4' energy: -15.697
flat angles P-C4'-P energy: -14.001
tors. eta vs tors. theta energy: -17.803
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 286
Temperature: 1.285714
Total energy: -208.166016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.166016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.493680 (E_RNA)
where:
Base-Base interactions energy: -155.484
where: short stacking energy: -49.549
Base-Backbone interact. energy: 0.133
local terms energy: -53.142443
where:
bonds (distance) C4'-P energy: -14.096
bonds (distance) P-C4' energy: -15.248
flat angles C4'-P-C4' energy: -12.745
flat angles P-C4'-P energy: -0.998
tors. eta vs tors. theta energy: -10.055
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 286
Temperature: 1.350000
Total energy: -242.166229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.166229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.608778 (E_RNA)
where:
Base-Base interactions energy: -172.256
where: short stacking energy: -58.884
Base-Backbone interact. energy: -0.761
local terms energy: -69.591713
where:
bonds (distance) C4'-P energy: -15.521
bonds (distance) P-C4' energy: -16.494
flat angles C4'-P-C4' energy: -12.188
flat angles P-C4'-P energy: -13.172
tors. eta vs tors. theta energy: -12.216
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -326.990128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.990128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.048552 (E_RNA)
where:
Base-Base interactions energy: -238.005
where: short stacking energy: -92.640
Base-Backbone interact. energy: 0.094
local terms energy: -89.137072
where:
bonds (distance) C4'-P energy: -18.641
bonds (distance) P-C4' energy: -20.487
flat angles C4'-P-C4' energy: -14.498
flat angles P-C4'-P energy: -12.504
tors. eta vs tors. theta energy: -23.008
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 287
Temperature: 0.964286
Total energy: -347.560235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.560235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.607806 (E_RNA)
where:
Base-Base interactions energy: -244.102
where: short stacking energy: -102.163
Base-Backbone interact. energy: -0.545
local terms energy: -102.960760
where:
bonds (distance) C4'-P energy: -21.388
bonds (distance) P-C4' energy: -21.519
flat angles C4'-P-C4' energy: -20.327
flat angles P-C4'-P energy: -12.793
tors. eta vs tors. theta energy: -26.935
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 287
Temperature: 1.028571
Total energy: -326.009744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.009744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.147215 (E_RNA)
where:
Base-Base interactions energy: -237.719
where: short stacking energy: -97.761
Base-Backbone interact. energy: -0.759
local terms energy: -87.669660
where:
bonds (distance) C4'-P energy: -16.755
bonds (distance) P-C4' energy: -15.407
flat angles C4'-P-C4' energy: -20.277
flat angles P-C4'-P energy: -13.308
tors. eta vs tors. theta energy: -21.923
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 287
Temperature: 1.092857
Total energy: -311.715644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.715644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.739743 (E_RNA)
where:
Base-Base interactions energy: -218.074
where: short stacking energy: -84.019
Base-Backbone interact. energy: -0.692
local terms energy: -92.973744
where:
bonds (distance) C4'-P energy: -16.363
bonds (distance) P-C4' energy: -19.922
flat angles C4'-P-C4' energy: -21.531
flat angles P-C4'-P energy: -16.541
tors. eta vs tors. theta energy: -18.617
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 287
Temperature: 1.157143
Total energy: -301.513607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.513607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.319416 (E_RNA)
where:
Base-Base interactions energy: -211.221
where: short stacking energy: -86.257
Base-Backbone interact. energy: -0.834
local terms energy: -96.264155
where:
bonds (distance) C4'-P energy: -17.489
bonds (distance) P-C4' energy: -20.689
flat angles C4'-P-C4' energy: -19.310
flat angles P-C4'-P energy: -9.628
tors. eta vs tors. theta energy: -29.148
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: 6, replica: 4
=====================================
Write number: 287
Temperature: 1.221429
Total energy: -279.280893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.280893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.335470 (E_RNA)
where:
Base-Base interactions energy: -201.376
where: short stacking energy: -78.811
Base-Backbone interact. energy: -0.629
local terms energy: -77.331076
where:
bonds (distance) C4'-P energy: -9.171
bonds (distance) P-C4' energy: -18.212
flat angles C4'-P-C4' energy: -16.197
flat angles P-C4'-P energy: -16.858
tors. eta vs tors. theta energy: -16.893
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 287
Temperature: 1.285714
Total energy: -212.744191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.744191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.693873 (E_RNA)
where:
Base-Base interactions energy: -148.560
where: short stacking energy: -56.397
Base-Backbone interact. energy: 0.438
local terms energy: -66.571951
where:
bonds (distance) C4'-P energy: -14.500
bonds (distance) P-C4' energy: -19.235
flat angles C4'-P-C4' energy: -11.995
flat angles P-C4'-P energy: -8.440
tors. eta vs tors. theta energy: -12.403
Dist. restrs. and SS energy: 1.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 287
Temperature: 1.350000
Total energy: -256.856565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.856565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.882947 (E_RNA)
where:
Base-Base interactions energy: -193.300
where: short stacking energy: -61.380
Base-Backbone interact. energy: 0.886
local terms energy: -64.468159
where:
bonds (distance) C4'-P energy: -11.073
bonds (distance) P-C4' energy: -19.472
flat angles C4'-P-C4' energy: -9.405
flat angles P-C4'-P energy: -14.215
tors. eta vs tors. theta energy: -10.304
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 288
Temperature: 0.900000
Total energy: -359.342784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.342784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.791669 (E_RNA)
where:
Base-Base interactions energy: -255.897
where: short stacking energy: -101.583
Base-Backbone interact. energy: 1.093
local terms energy: -104.987715
where:
bonds (distance) C4'-P energy: -18.393
bonds (distance) P-C4' energy: -18.604
flat angles C4'-P-C4' energy: -23.832
flat angles P-C4'-P energy: -16.581
tors. eta vs tors. theta energy: -27.578
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 288
Temperature: 0.964286
Total energy: -320.369890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.369890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.535853 (E_RNA)
where:
Base-Base interactions energy: -229.413
where: short stacking energy: -88.106
Base-Backbone interact. energy: -1.164
local terms energy: -89.958088
where:
bonds (distance) C4'-P energy: -14.419
bonds (distance) P-C4' energy: -22.828
flat angles C4'-P-C4' energy: -15.148
flat angles P-C4'-P energy: -15.113
tors. eta vs tors. theta energy: -22.451
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 288
Temperature: 1.028571
Total energy: -319.253028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.253028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.404551 (E_RNA)
where:
Base-Base interactions energy: -230.404
where: short stacking energy: -92.114
Base-Backbone interact. energy: -0.754
local terms energy: -88.246478
where:
bonds (distance) C4'-P energy: -16.565
bonds (distance) P-C4' energy: -21.326
flat angles C4'-P-C4' energy: -16.320
flat angles P-C4'-P energy: -9.957
tors. eta vs tors. theta energy: -24.079
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 288
Temperature: 1.092857
Total energy: -311.562211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.562211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.586410 (E_RNA)
where:
Base-Base interactions energy: -217.921
where: short stacking energy: -84.329
Base-Backbone interact. energy: -1.304
local terms energy: -92.360706
where:
bonds (distance) C4'-P energy: -16.291
bonds (distance) P-C4' energy: -21.360
flat angles C4'-P-C4' energy: -18.521
flat angles P-C4'-P energy: -14.989
tors. eta vs tors. theta energy: -21.200
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 288
Temperature: 1.157143
Total energy: -279.350806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.350806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.649632 (E_RNA)
where:
Base-Base interactions energy: -203.858
where: short stacking energy: -88.291
Base-Backbone interact. energy: 0.685
local terms energy: -84.476526
where:
bonds (distance) C4'-P energy: -19.768
bonds (distance) P-C4' energy: -19.073
flat angles C4'-P-C4' energy: -12.133
flat angles P-C4'-P energy: -10.157
tors. eta vs tors. theta energy: -23.346
Dist. restrs. and SS energy: 8.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 288
Temperature: 1.221429
Total energy: -268.909611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.909611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.941490 (E_RNA)
where:
Base-Base interactions energy: -197.861
where: short stacking energy: -73.836
Base-Backbone interact. energy: -0.179
local terms energy: -70.900807
where:
bonds (distance) C4'-P energy: -18.035
bonds (distance) P-C4' energy: -15.648
flat angles C4'-P-C4' energy: -10.531
flat angles P-C4'-P energy: -12.772
tors. eta vs tors. theta energy: -13.914
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 288
Temperature: 1.285714
Total energy: -258.335804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.335804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.791065 (E_RNA)
where:
Base-Base interactions energy: -178.829
where: short stacking energy: -75.732
Base-Backbone interact. energy: -0.927
local terms energy: -82.035641
where:
bonds (distance) C4'-P energy: -14.809
bonds (distance) P-C4' energy: -15.451
flat angles C4'-P-C4' energy: -19.863
flat angles P-C4'-P energy: -12.924
tors. eta vs tors. theta energy: -18.988
Dist. restrs. and SS energy: 3.455 (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: 3
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -225.434379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.434379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.260760 (E_RNA)
where:
Base-Base interactions energy: -155.199
where: short stacking energy: -57.110
Base-Backbone interact. energy: -2.268
local terms energy: -69.793183
where:
bonds (distance) C4'-P energy: -20.548
bonds (distance) P-C4' energy: -17.416
flat angles C4'-P-C4' energy: -15.627
flat angles P-C4'-P energy: -5.828
tors. eta vs tors. theta energy: -10.375
Dist. restrs. and SS energy: 1.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 289
Temperature: 0.900000
Total energy: -345.381227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.381227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.963480 (E_RNA)
where:
Base-Base interactions energy: -248.539
where: short stacking energy: -97.614
Base-Backbone interact. energy: 1.340
local terms energy: -98.763942
where:
bonds (distance) C4'-P energy: -19.863
bonds (distance) P-C4' energy: -22.965
flat angles C4'-P-C4' energy: -20.857
flat angles P-C4'-P energy: -10.845
tors. eta vs tors. theta energy: -24.234
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 289
Temperature: 0.964286
Total energy: -332.436331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.436331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.649588 (E_RNA)
where:
Base-Base interactions energy: -242.300
where: short stacking energy: -98.710
Base-Backbone interact. energy: -0.374
local terms energy: -89.976163
where:
bonds (distance) C4'-P energy: -16.479
bonds (distance) P-C4' energy: -16.296
flat angles C4'-P-C4' energy: -17.762
flat angles P-C4'-P energy: -14.512
tors. eta vs tors. theta energy: -24.928
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 289
Temperature: 1.028571
Total energy: -322.242299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.242299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.284491 (E_RNA)
where:
Base-Base interactions energy: -238.689
where: short stacking energy: -94.813
Base-Backbone interact. energy: 1.335
local terms energy: -84.931202
where:
bonds (distance) C4'-P energy: -11.904
bonds (distance) P-C4' energy: -16.998
flat angles C4'-P-C4' energy: -19.276
flat angles P-C4'-P energy: -13.323
tors. eta vs tors. theta energy: -23.431
Dist. restrs. and SS energy: 0.042 (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: 6
=====================================
Write number: 289
Temperature: 1.092857
Total energy: -309.947850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.947850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.032931 (E_RNA)
where:
Base-Base interactions energy: -213.651
where: short stacking energy: -84.194
Base-Backbone interact. energy: -0.170
local terms energy: -96.211452
where:
bonds (distance) C4'-P energy: -22.341
bonds (distance) P-C4' energy: -21.233
flat angles C4'-P-C4' energy: -16.309
flat angles P-C4'-P energy: -18.101
tors. eta vs tors. theta energy: -18.228
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 289
Temperature: 1.157143
Total energy: -305.228618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.228618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.966999 (E_RNA)
where:
Base-Base interactions energy: -217.846
where: short stacking energy: -91.987
Base-Backbone interact. energy: -2.092
local terms energy: -94.029453
where:
bonds (distance) C4'-P energy: -17.784
bonds (distance) P-C4' energy: -16.695
flat angles C4'-P-C4' energy: -19.946
flat angles P-C4'-P energy: -13.123
tors. eta vs tors. theta energy: -26.482
Dist. restrs. and SS energy: 8.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 289
Temperature: 1.221429
Total energy: -274.985365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.985365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.130984 (E_RNA)
where:
Base-Base interactions energy: -197.524
where: short stacking energy: -74.440
Base-Backbone interact. energy: -0.089
local terms energy: -77.517727
where:
bonds (distance) C4'-P energy: -19.611
bonds (distance) P-C4' energy: -19.232
flat angles C4'-P-C4' energy: -14.056
flat angles P-C4'-P energy: -12.061
tors. eta vs tors. theta energy: -12.558
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 289
Temperature: 1.285714
Total energy: -233.748874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.748874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.937254 (E_RNA)
where:
Base-Base interactions energy: -175.049
where: short stacking energy: -55.929
Base-Backbone interact. energy: 2.345
local terms energy: -61.232590
where:
bonds (distance) C4'-P energy: -17.000
bonds (distance) P-C4' energy: -17.672
flat angles C4'-P-C4' energy: -9.605
flat angles P-C4'-P energy: -12.021
tors. eta vs tors. theta energy: -4.935
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -219.853493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.853493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.576358 (E_RNA)
where:
Base-Base interactions energy: -149.641
where: short stacking energy: -56.027
Base-Backbone interact. energy: -0.170
local terms energy: -70.765910
where:
bonds (distance) C4'-P energy: -15.200
bonds (distance) P-C4' energy: -16.940
flat angles C4'-P-C4' energy: -14.917
flat angles P-C4'-P energy: -11.745
tors. eta vs tors. theta energy: -11.963
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -345.004959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.004959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.077907 (E_RNA)
where:
Base-Base interactions energy: -243.131
where: short stacking energy: -99.114
Base-Backbone interact. energy: -0.546
local terms energy: -101.400855
where:
bonds (distance) C4'-P energy: -15.477
bonds (distance) P-C4' energy: -21.510
flat angles C4'-P-C4' energy: -23.700
flat angles P-C4'-P energy: -15.777
tors. eta vs tors. theta energy: -24.937
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 290
Temperature: 0.964286
Total energy: -334.351352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.351352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.516967 (E_RNA)
where:
Base-Base interactions energy: -239.345
where: short stacking energy: -92.361
Base-Backbone interact. energy: 0.691
local terms energy: -95.863140
where:
bonds (distance) C4'-P energy: -19.260
bonds (distance) P-C4' energy: -21.809
flat angles C4'-P-C4' energy: -18.129
flat angles P-C4'-P energy: -9.603
tors. eta vs tors. theta energy: -27.063
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 290
Temperature: 1.028571
Total energy: -318.989256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.989256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.154761 (E_RNA)
where:
Base-Base interactions energy: -232.866
where: short stacking energy: -92.997
Base-Backbone interact. energy: -0.401
local terms energy: -85.887321
where:
bonds (distance) C4'-P energy: -16.118
bonds (distance) P-C4' energy: -13.263
flat angles C4'-P-C4' energy: -18.403
flat angles P-C4'-P energy: -13.196
tors. eta vs tors. theta energy: -24.908
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 290
Temperature: 1.092857
Total energy: -302.148200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.148200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.291269 (E_RNA)
where:
Base-Base interactions energy: -216.753
where: short stacking energy: -84.828
Base-Backbone interact. energy: -0.166
local terms energy: -85.372161
where:
bonds (distance) C4'-P energy: -18.721
bonds (distance) P-C4' energy: -23.007
flat angles C4'-P-C4' energy: -18.675
flat angles P-C4'-P energy: -7.548
tors. eta vs tors. theta energy: -17.421
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 290
Temperature: 1.157143
Total energy: -302.057238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.057238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.318614 (E_RNA)
where:
Base-Base interactions energy: -217.131
where: short stacking energy: -92.092
Base-Backbone interact. energy: -0.977
local terms energy: -91.210380
where:
bonds (distance) C4'-P energy: -18.676
bonds (distance) P-C4' energy: -16.797
flat angles C4'-P-C4' energy: -17.606
flat angles P-C4'-P energy: -10.835
tors. eta vs tors. theta energy: -27.295
Dist. restrs. and SS energy: 7.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 290
Temperature: 1.221429
Total energy: -267.108205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.108205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.168901 (E_RNA)
where:
Base-Base interactions energy: -193.969
where: short stacking energy: -74.529
Base-Backbone interact. energy: -0.181
local terms energy: -73.019186
where:
bonds (distance) C4'-P energy: -14.363
bonds (distance) P-C4' energy: -13.810
flat angles C4'-P-C4' energy: -15.532
flat angles P-C4'-P energy: -11.303
tors. eta vs tors. theta energy: -18.012
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 290
Temperature: 1.285714
Total energy: -195.715600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.715600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.682469 (E_RNA)
where:
Base-Base interactions energy: -136.230
where: short stacking energy: -47.128
Base-Backbone interact. energy: 0.531
local terms energy: -69.983969
where:
bonds (distance) C4'-P energy: -16.507
bonds (distance) P-C4' energy: -19.917
flat angles C4'-P-C4' energy: -13.030
flat angles P-C4'-P energy: -14.159
tors. eta vs tors. theta energy: -6.371
Dist. restrs. and SS energy: 9.967 (S_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: 290
Temperature: 1.350000
Total energy: -208.548461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.548461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.221029 (E_RNA)
where:
Base-Base interactions energy: -159.482
where: short stacking energy: -47.115
Base-Backbone interact. energy: -0.488
local terms energy: -55.250881
where:
bonds (distance) C4'-P energy: -17.543
bonds (distance) P-C4' energy: -13.408
flat angles C4'-P-C4' energy: -11.342
flat angles P-C4'-P energy: -5.144
tors. eta vs tors. theta energy: -7.814
Dist. restrs. and SS energy: 6.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -335.389080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.389080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.444780 (E_RNA)
where:
Base-Base interactions energy: -242.649
where: short stacking energy: -92.227
Base-Backbone interact. energy: -0.448
local terms energy: -92.348354
where:
bonds (distance) C4'-P energy: -16.508
bonds (distance) P-C4' energy: -21.499
flat angles C4'-P-C4' energy: -18.405
flat angles P-C4'-P energy: -13.157
tors. eta vs tors. theta energy: -22.779
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 291
Temperature: 0.964286
Total energy: -344.250510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.250510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.279041 (E_RNA)
where:
Base-Base interactions energy: -246.184
where: short stacking energy: -96.527
Base-Backbone interact. energy: -1.706
local terms energy: -96.388719
where:
bonds (distance) C4'-P energy: -15.682
bonds (distance) P-C4' energy: -19.892
flat angles C4'-P-C4' energy: -22.344
flat angles P-C4'-P energy: -15.260
tors. eta vs tors. theta energy: -23.211
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 291
Temperature: 1.028571
Total energy: -319.379125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.379125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.609721 (E_RNA)
where:
Base-Base interactions energy: -225.285
where: short stacking energy: -98.585
Base-Backbone interact. energy: -0.605
local terms energy: -93.719807
where:
bonds (distance) C4'-P energy: -20.417
bonds (distance) P-C4' energy: -20.772
flat angles C4'-P-C4' energy: -18.601
flat angles P-C4'-P energy: -10.717
tors. eta vs tors. theta energy: -23.212
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 291
Temperature: 1.092857
Total energy: -303.082045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.082045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.216789 (E_RNA)
where:
Base-Base interactions energy: -219.052
where: short stacking energy: -84.376
Base-Backbone interact. energy: -0.367
local terms energy: -83.797476
where:
bonds (distance) C4'-P energy: -13.058
bonds (distance) P-C4' energy: -17.842
flat angles C4'-P-C4' energy: -17.773
flat angles P-C4'-P energy: -14.563
tors. eta vs tors. theta energy: -20.562
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 291
Temperature: 1.157143
Total energy: -291.763536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.763536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.732479 (E_RNA)
where:
Base-Base interactions energy: -214.127
where: short stacking energy: -84.704
Base-Backbone interact. energy: -1.633
local terms energy: -83.971745
where:
bonds (distance) C4'-P energy: -13.066
bonds (distance) P-C4' energy: -20.704
flat angles C4'-P-C4' energy: -17.859
flat angles P-C4'-P energy: -8.178
tors. eta vs tors. theta energy: -24.164
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: 6, replica: 4
=====================================
Write number: 291
Temperature: 1.221429
Total energy: -275.515816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.515816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.567090 (E_RNA)
where:
Base-Base interactions energy: -201.031
where: short stacking energy: -74.343
Base-Backbone interact. energy: -0.140
local terms energy: -74.396536
where:
bonds (distance) C4'-P energy: -11.265
bonds (distance) P-C4' energy: -17.127
flat angles C4'-P-C4' energy: -17.240
flat angles P-C4'-P energy: -11.222
tors. eta vs tors. theta energy: -17.543
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 291
Temperature: 1.285714
Total energy: -229.962579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.962579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.228101 (E_RNA)
where:
Base-Base interactions energy: -156.921
where: short stacking energy: -56.169
Base-Backbone interact. energy: -1.408
local terms energy: -72.898730
where:
bonds (distance) C4'-P energy: -18.386
bonds (distance) P-C4' energy: -14.305
flat angles C4'-P-C4' energy: -18.206
flat angles P-C4'-P energy: -10.030
tors. eta vs tors. theta energy: -11.972
Dist. restrs. and SS energy: 1.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -225.038005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.038005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.384665 (E_RNA)
where:
Base-Base interactions energy: -156.772
where: short stacking energy: -61.211
Base-Backbone interact. energy: 5.869
local terms energy: -75.482317
where:
bonds (distance) C4'-P energy: -15.225
bonds (distance) P-C4' energy: -19.269
flat angles C4'-P-C4' energy: -17.825
flat angles P-C4'-P energy: -7.841
tors. eta vs tors. theta energy: -15.322
Dist. restrs. and SS energy: 1.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 292
Temperature: 0.900000
Total energy: -344.254395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.254395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.270700 (E_RNA)
where:
Base-Base interactions energy: -250.323
where: short stacking energy: -95.742
Base-Backbone interact. energy: 0.332
local terms energy: -94.279798
where:
bonds (distance) C4'-P energy: -15.502
bonds (distance) P-C4' energy: -19.124
flat angles C4'-P-C4' energy: -21.974
flat angles P-C4'-P energy: -13.463
tors. eta vs tors. theta energy: -24.216
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 292
Temperature: 0.964286
Total energy: -334.463110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.463110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.637316 (E_RNA)
where:
Base-Base interactions energy: -239.046
where: short stacking energy: -94.054
Base-Backbone interact. energy: -0.381
local terms energy: -95.210472
where:
bonds (distance) C4'-P energy: -20.678
bonds (distance) P-C4' energy: -18.349
flat angles C4'-P-C4' energy: -21.668
flat angles P-C4'-P energy: -11.950
tors. eta vs tors. theta energy: -22.566
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 292
Temperature: 1.028571
Total energy: -303.545272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.545272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.608556 (E_RNA)
where:
Base-Base interactions energy: -210.682
where: short stacking energy: -84.274
Base-Backbone interact. energy: -0.701
local terms energy: -92.225708
where:
bonds (distance) C4'-P energy: -16.091
bonds (distance) P-C4' energy: -21.622
flat angles C4'-P-C4' energy: -20.584
flat angles P-C4'-P energy: -11.214
tors. eta vs tors. theta energy: -22.715
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 292
Temperature: 1.092857
Total energy: -301.644008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.644008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.945796 (E_RNA)
where:
Base-Base interactions energy: -213.414
where: short stacking energy: -84.293
Base-Backbone interact. energy: -0.682
local terms energy: -87.850371
where:
bonds (distance) C4'-P energy: -14.418
bonds (distance) P-C4' energy: -20.421
flat angles C4'-P-C4' energy: -19.131
flat angles P-C4'-P energy: -11.720
tors. eta vs tors. theta energy: -22.160
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 292
Temperature: 1.157143
Total energy: -283.932646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.932646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.215593 (E_RNA)
where:
Base-Base interactions energy: -201.590
where: short stacking energy: -80.847
Base-Backbone interact. energy: -1.211
local terms energy: -88.414407
where:
bonds (distance) C4'-P energy: -15.476
bonds (distance) P-C4' energy: -15.060
flat angles C4'-P-C4' energy: -20.778
flat angles P-C4'-P energy: -13.253
tors. eta vs tors. theta energy: -23.848
Dist. restrs. and SS energy: 7.283 (S_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: 292
Temperature: 1.221429
Total energy: -295.152395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.152395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.544837 (E_RNA)
where:
Base-Base interactions energy: -213.469
where: short stacking energy: -82.197
Base-Backbone interact. energy: -0.554
local terms energy: -81.521821
where:
bonds (distance) C4'-P energy: -17.492
bonds (distance) P-C4' energy: -17.293
flat angles C4'-P-C4' energy: -12.544
flat angles P-C4'-P energy: -11.530
tors. eta vs tors. theta energy: -22.662
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 292
Temperature: 1.285714
Total energy: -224.588433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.588433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.483339 (E_RNA)
where:
Base-Base interactions energy: -158.983
where: short stacking energy: -63.292
Base-Backbone interact. energy: -0.857
local terms energy: -65.643225
where:
bonds (distance) C4'-P energy: -15.692
bonds (distance) P-C4' energy: -13.099
flat angles C4'-P-C4' energy: -18.155
flat angles P-C4'-P energy: -8.900
tors. eta vs tors. theta energy: -9.798
Dist. restrs. and SS energy: 0.895 (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: 2
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -219.681909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.681909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.756689 (E_RNA)
where:
Base-Base interactions energy: -159.318
where: short stacking energy: -61.679
Base-Backbone interact. energy: -1.654
local terms energy: -60.784811
where:
bonds (distance) C4'-P energy: -12.619
bonds (distance) P-C4' energy: -15.567
flat angles C4'-P-C4' energy: -12.997
flat angles P-C4'-P energy: -9.292
tors. eta vs tors. theta energy: -10.310
Dist. restrs. and SS energy: 2.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 293
Temperature: 0.900000
Total energy: -345.951244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.951244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.961363 (E_RNA)
where:
Base-Base interactions energy: -251.178
where: short stacking energy: -95.840
Base-Backbone interact. energy: 0.245
local terms energy: -95.028689
where:
bonds (distance) C4'-P energy: -18.687
bonds (distance) P-C4' energy: -22.958
flat angles C4'-P-C4' energy: -14.663
flat angles P-C4'-P energy: -14.534
tors. eta vs tors. theta energy: -24.186
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 293
Temperature: 0.964286
Total energy: -337.214116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.214116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.214237 (E_RNA)
where:
Base-Base interactions energy: -240.340
where: short stacking energy: -91.986
Base-Backbone interact. energy: 0.096
local terms energy: -96.970534
where:
bonds (distance) C4'-P energy: -20.549
bonds (distance) P-C4' energy: -18.573
flat angles C4'-P-C4' energy: -18.846
flat angles P-C4'-P energy: -11.194
tors. eta vs tors. theta energy: -27.809
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 293
Temperature: 1.028571
Total energy: -310.053649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.053649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.135706 (E_RNA)
where:
Base-Base interactions energy: -223.809
where: short stacking energy: -96.405
Base-Backbone interact. energy: -1.612
local terms energy: -84.714802
where:
bonds (distance) C4'-P energy: -17.330
bonds (distance) P-C4' energy: -12.947
flat angles C4'-P-C4' energy: -17.791
flat angles P-C4'-P energy: -13.800
tors. eta vs tors. theta energy: -22.846
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 293
Temperature: 1.092857
Total energy: -315.252443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.252443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.606828 (E_RNA)
where:
Base-Base interactions energy: -227.350
where: short stacking energy: -101.513
Base-Backbone interact. energy: -1.178
local terms energy: -94.078044
where:
bonds (distance) C4'-P energy: -18.299
bonds (distance) P-C4' energy: -20.044
flat angles C4'-P-C4' energy: -19.549
flat angles P-C4'-P energy: -10.666
tors. eta vs tors. theta energy: -25.520
Dist. restrs. and SS energy: 7.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 293
Temperature: 1.157143
Total energy: -300.676953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.676953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.878599 (E_RNA)
where:
Base-Base interactions energy: -214.932
where: short stacking energy: -78.408
Base-Backbone interact. energy: -0.536
local terms energy: -85.411107
where:
bonds (distance) C4'-P energy: -17.310
bonds (distance) P-C4' energy: -18.837
flat angles C4'-P-C4' energy: -17.488
flat angles P-C4'-P energy: -11.866
tors. eta vs tors. theta energy: -19.910
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 293
Temperature: 1.221429
Total energy: -278.657723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.657723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.879984 (E_RNA)
where:
Base-Base interactions energy: -196.519
where: short stacking energy: -66.020
Base-Backbone interact. energy: -1.626
local terms energy: -80.735045
where:
bonds (distance) C4'-P energy: -19.230
bonds (distance) P-C4' energy: -20.220
flat angles C4'-P-C4' energy: -15.102
flat angles P-C4'-P energy: -10.121
tors. eta vs tors. theta energy: -16.062
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 293
Temperature: 1.285714
Total energy: -219.052525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.052525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.558489 (E_RNA)
where:
Base-Base interactions energy: -150.045
where: short stacking energy: -53.965
Base-Backbone interact. energy: 2.177
local terms energy: -73.690508
where:
bonds (distance) C4'-P energy: -17.062
bonds (distance) P-C4' energy: -13.527
flat angles C4'-P-C4' energy: -18.318
flat angles P-C4'-P energy: -12.202
tors. eta vs tors. theta energy: -12.580
Dist. restrs. and SS energy: 2.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -236.397623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.397623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.315096 (E_RNA)
where:
Base-Base interactions energy: -166.219
where: short stacking energy: -63.855
Base-Backbone interact. energy: -0.030
local terms energy: -71.066699
where:
bonds (distance) C4'-P energy: -12.243
bonds (distance) P-C4' energy: -15.069
flat angles C4'-P-C4' energy: -18.248
flat angles P-C4'-P energy: -10.376
tors. eta vs tors. theta energy: -15.131
Dist. restrs. and SS energy: 0.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 294
Temperature: 0.900000
Total energy: -350.814026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.814026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.932435 (E_RNA)
where:
Base-Base interactions energy: -251.467
where: short stacking energy: -93.567
Base-Backbone interact. energy: -0.325
local terms energy: -99.140267
where:
bonds (distance) C4'-P energy: -17.770
bonds (distance) P-C4' energy: -22.109
flat angles C4'-P-C4' energy: -18.643
flat angles P-C4'-P energy: -14.179
tors. eta vs tors. theta energy: -26.439
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 294
Temperature: 0.964286
Total energy: -337.573194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.573194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.598896 (E_RNA)
where:
Base-Base interactions energy: -247.682
where: short stacking energy: -96.750
Base-Backbone interact. energy: -0.788
local terms energy: -89.128128
where:
bonds (distance) C4'-P energy: -13.196
bonds (distance) P-C4' energy: -16.145
flat angles C4'-P-C4' energy: -21.177
flat angles P-C4'-P energy: -13.124
tors. eta vs tors. theta energy: -25.486
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 294
Temperature: 1.028571
Total energy: -302.061035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.061035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.171420 (E_RNA)
where:
Base-Base interactions energy: -215.646
where: short stacking energy: -86.782
Base-Backbone interact. energy: -1.115
local terms energy: -92.410480
where:
bonds (distance) C4'-P energy: -16.458
bonds (distance) P-C4' energy: -17.657
flat angles C4'-P-C4' energy: -19.938
flat angles P-C4'-P energy: -13.198
tors. eta vs tors. theta energy: -25.160
Dist. restrs. and SS energy: 7.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 294
Temperature: 1.092857
Total energy: -309.652267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.652267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.723471 (E_RNA)
where:
Base-Base interactions energy: -223.365
where: short stacking energy: -86.145
Base-Backbone interact. energy: -0.459
local terms energy: -85.899463
where:
bonds (distance) C4'-P energy: -17.430
bonds (distance) P-C4' energy: -16.041
flat angles C4'-P-C4' energy: -19.185
flat angles P-C4'-P energy: -12.244
tors. eta vs tors. theta energy: -21.000
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 294
Temperature: 1.157143
Total energy: -271.784770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.784770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.921033 (E_RNA)
where:
Base-Base interactions energy: -194.492
where: short stacking energy: -67.245
Base-Backbone interact. energy: -0.220
local terms energy: -77.209398
where:
bonds (distance) C4'-P energy: -15.184
bonds (distance) P-C4' energy: -17.011
flat angles C4'-P-C4' energy: -16.839
flat angles P-C4'-P energy: -15.465
tors. eta vs tors. theta energy: -12.710
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 294
Temperature: 1.221429
Total energy: -286.655182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.655182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.762862 (E_RNA)
where:
Base-Base interactions energy: -207.402
where: short stacking energy: -76.633
Base-Backbone interact. energy: -0.363
local terms energy: -78.998694
where:
bonds (distance) C4'-P energy: -14.616
bonds (distance) P-C4' energy: -14.523
flat angles C4'-P-C4' energy: -19.382
flat angles P-C4'-P energy: -12.886
tors. eta vs tors. theta energy: -17.591
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 294
Temperature: 1.285714
Total energy: -259.168279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.168279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.345505 (E_RNA)
where:
Base-Base interactions energy: -193.295
where: short stacking energy: -73.471
Base-Backbone interact. energy: 0.300
local terms energy: -66.350329
where:
bonds (distance) C4'-P energy: -11.628
bonds (distance) P-C4' energy: -14.292
flat angles C4'-P-C4' energy: -15.376
flat angles P-C4'-P energy: -10.664
tors. eta vs tors. theta energy: -14.390
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -198.236567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.236567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.149124 (E_RNA)
where:
Base-Base interactions energy: -130.709
where: short stacking energy: -47.798
Base-Backbone interact. energy: -1.424
local terms energy: -69.015921
where:
bonds (distance) C4'-P energy: -19.997
bonds (distance) P-C4' energy: -17.551
flat angles C4'-P-C4' energy: -13.935
flat angles P-C4'-P energy: -12.841
tors. eta vs tors. theta energy: -4.692
Dist. restrs. and SS energy: 2.913 (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: 5
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -355.230480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.230480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.240698 (E_RNA)
where:
Base-Base interactions energy: -248.809
where: short stacking energy: -94.713
Base-Backbone interact. energy: 0.007
local terms energy: -106.439198
where:
bonds (distance) C4'-P energy: -22.581
bonds (distance) P-C4' energy: -22.117
flat angles C4'-P-C4' energy: -21.995
flat angles P-C4'-P energy: -16.125
tors. eta vs tors. theta energy: -23.621
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 295
Temperature: 0.964286
Total energy: -325.391131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.391131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.419826 (E_RNA)
where:
Base-Base interactions energy: -232.564
where: short stacking energy: -85.193
Base-Backbone interact. energy: 0.297
local terms energy: -93.153587
where:
bonds (distance) C4'-P energy: -20.408
bonds (distance) P-C4' energy: -20.165
flat angles C4'-P-C4' energy: -17.146
flat angles P-C4'-P energy: -13.448
tors. eta vs tors. theta energy: -21.987
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 295
Temperature: 1.028571
Total energy: -316.863272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.863272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.354999 (E_RNA)
where:
Base-Base interactions energy: -231.210
where: short stacking energy: -103.700
Base-Backbone interact. energy: -1.179
local terms energy: -92.966214
where:
bonds (distance) C4'-P energy: -17.989
bonds (distance) P-C4' energy: -13.898
flat angles C4'-P-C4' energy: -20.346
flat angles P-C4'-P energy: -12.092
tors. eta vs tors. theta energy: -28.642
Dist. restrs. and SS energy: 8.492 (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: 8
=====================================
Write number: 295
Temperature: 1.092857
Total energy: -308.892118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.892118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.892118 (E_RNA)
where:
Base-Base interactions energy: -219.835
where: short stacking energy: -87.861
Base-Backbone interact. energy: -1.146
local terms energy: -87.911235
where:
bonds (distance) C4'-P energy: -16.608
bonds (distance) P-C4' energy: -19.520
flat angles C4'-P-C4' energy: -20.462
flat angles P-C4'-P energy: -10.303
tors. eta vs tors. theta energy: -21.018
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 295
Temperature: 1.157143
Total energy: -281.150961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.150961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.257461 (E_RNA)
where:
Base-Base interactions energy: -199.957
where: short stacking energy: -68.897
Base-Backbone interact. energy: 0.915
local terms energy: -82.215774
where:
bonds (distance) C4'-P energy: -13.301
bonds (distance) P-C4' energy: -20.777
flat angles C4'-P-C4' energy: -21.094
flat angles P-C4'-P energy: -11.331
tors. eta vs tors. theta energy: -15.712
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 295
Temperature: 1.221429
Total energy: -291.842804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.842804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.962118 (E_RNA)
where:
Base-Base interactions energy: -212.024
where: short stacking energy: -71.548
Base-Backbone interact. energy: 0.463
local terms energy: -80.401768
where:
bonds (distance) C4'-P energy: -14.799
bonds (distance) P-C4' energy: -14.471
flat angles C4'-P-C4' energy: -16.798
flat angles P-C4'-P energy: -11.468
tors. eta vs tors. theta energy: -22.866
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 295
Temperature: 1.285714
Total energy: -256.135529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.135529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.287092 (E_RNA)
where:
Base-Base interactions energy: -182.264
where: short stacking energy: -67.095
Base-Backbone interact. energy: 1.545
local terms energy: -75.568580
where:
bonds (distance) C4'-P energy: -15.867
bonds (distance) P-C4' energy: -16.727
flat angles C4'-P-C4' energy: -14.429
flat angles P-C4'-P energy: -12.732
tors. eta vs tors. theta energy: -15.813
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 295
Temperature: 1.350000
Total energy: -211.575331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.575331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.519786 (E_RNA)
where:
Base-Base interactions energy: -149.282
where: short stacking energy: -62.963
Base-Backbone interact. energy: 0.028
local terms energy: -66.265696
where:
bonds (distance) C4'-P energy: -11.838
bonds (distance) P-C4' energy: -17.699
flat angles C4'-P-C4' energy: -18.960
flat angles P-C4'-P energy: -5.721
tors. eta vs tors. theta energy: -12.047
Dist. restrs. and SS energy: 3.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -337.576184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.576184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.685154 (E_RNA)
where:
Base-Base interactions energy: -240.492
where: short stacking energy: -96.840
Base-Backbone interact. energy: -0.435
local terms energy: -96.758797
where:
bonds (distance) C4'-P energy: -18.673
bonds (distance) P-C4' energy: -16.539
flat angles C4'-P-C4' energy: -22.485
flat angles P-C4'-P energy: -17.374
tors. eta vs tors. theta energy: -21.687
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 296
Temperature: 0.964286
Total energy: -338.591409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.591409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.701106 (E_RNA)
where:
Base-Base interactions energy: -246.484
where: short stacking energy: -94.394
Base-Backbone interact. energy: 0.714
local terms energy: -92.931106
where:
bonds (distance) C4'-P energy: -17.319
bonds (distance) P-C4' energy: -13.116
flat angles C4'-P-C4' energy: -23.510
flat angles P-C4'-P energy: -15.788
tors. eta vs tors. theta energy: -23.198
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 296
Temperature: 1.028571
Total energy: -323.964010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.964010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.968200 (E_RNA)
where:
Base-Base interactions energy: -233.868
where: short stacking energy: -90.149
Base-Backbone interact. energy: -0.758
local terms energy: -89.341735
where:
bonds (distance) C4'-P energy: -11.291
bonds (distance) P-C4' energy: -21.306
flat angles C4'-P-C4' energy: -21.405
flat angles P-C4'-P energy: -14.048
tors. eta vs tors. theta energy: -21.293
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 296
Temperature: 1.092857
Total energy: -302.492118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.492118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.324815 (E_RNA)
where:
Base-Base interactions energy: -211.927
where: short stacking energy: -88.462
Base-Backbone interact. energy: -1.029
local terms energy: -97.368669
where:
bonds (distance) C4'-P energy: -22.502
bonds (distance) P-C4' energy: -18.608
flat angles C4'-P-C4' energy: -18.962
flat angles P-C4'-P energy: -9.936
tors. eta vs tors. theta energy: -27.361
Dist. restrs. and SS energy: 7.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 296
Temperature: 1.157143
Total energy: -298.641409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.641409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.821640 (E_RNA)
where:
Base-Base interactions energy: -219.070
where: short stacking energy: -83.157
Base-Backbone interact. energy: -0.330
local terms energy: -79.421673
where:
bonds (distance) C4'-P energy: -14.504
bonds (distance) P-C4' energy: -18.382
flat angles C4'-P-C4' energy: -15.880
flat angles P-C4'-P energy: -11.034
tors. eta vs tors. theta energy: -19.620
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 296
Temperature: 1.221429
Total energy: -267.705426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.705426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.770920 (E_RNA)
where:
Base-Base interactions energy: -190.519
where: short stacking energy: -67.517
Base-Backbone interact. energy: -0.448
local terms energy: -76.804474
where:
bonds (distance) C4'-P energy: -15.953
bonds (distance) P-C4' energy: -15.718
flat angles C4'-P-C4' energy: -19.552
flat angles P-C4'-P energy: -13.070
tors. eta vs tors. theta energy: -12.511
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 296
Temperature: 1.285714
Total energy: -249.249564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.249564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.583031 (E_RNA)
where:
Base-Base interactions energy: -177.554
where: short stacking energy: -70.595
Base-Backbone interact. energy: 0.582
local terms energy: -72.610553
where:
bonds (distance) C4'-P energy: -15.957
bonds (distance) P-C4' energy: -20.155
flat angles C4'-P-C4' energy: -12.941
flat angles P-C4'-P energy: -8.427
tors. eta vs tors. theta energy: -15.130
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -205.869515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.869515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.897427 (E_RNA)
where:
Base-Base interactions energy: -139.690
where: short stacking energy: -50.568
Base-Backbone interact. energy: -0.656
local terms energy: -68.551203
where:
bonds (distance) C4'-P energy: -15.455
bonds (distance) P-C4' energy: -16.204
flat angles C4'-P-C4' energy: -15.195
flat angles P-C4'-P energy: -10.231
tors. eta vs tors. theta energy: -11.467
Dist. restrs. and SS energy: 3.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -334.596263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.596263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.668007 (E_RNA)
where:
Base-Base interactions energy: -241.082
where: short stacking energy: -90.863
Base-Backbone interact. energy: -0.277
local terms energy: -93.309052
where:
bonds (distance) C4'-P energy: -17.985
bonds (distance) P-C4' energy: -23.427
flat angles C4'-P-C4' energy: -19.142
flat angles P-C4'-P energy: -10.265
tors. eta vs tors. theta energy: -22.490
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 297
Temperature: 0.964286
Total energy: -327.835633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.835633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.902872 (E_RNA)
where:
Base-Base interactions energy: -238.532
where: short stacking energy: -90.610
Base-Backbone interact. energy: -0.617
local terms energy: -88.754617
where:
bonds (distance) C4'-P energy: -14.322
bonds (distance) P-C4' energy: -19.523
flat angles C4'-P-C4' energy: -19.383
flat angles P-C4'-P energy: -13.868
tors. eta vs tors. theta energy: -21.659
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 297
Temperature: 1.028571
Total energy: -333.263836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.263836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.799803 (E_RNA)
where:
Base-Base interactions energy: -242.247
where: short stacking energy: -95.512
Base-Backbone interact. energy: 0.564
local terms energy: -92.117378
where:
bonds (distance) C4'-P energy: -20.486
bonds (distance) P-C4' energy: -15.823
flat angles C4'-P-C4' energy: -21.944
flat angles P-C4'-P energy: -10.584
tors. eta vs tors. theta energy: -23.281
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 297
Temperature: 1.092857
Total energy: -306.176526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.176526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.319637 (E_RNA)
where:
Base-Base interactions energy: -220.409
where: short stacking energy: -87.062
Base-Backbone interact. energy: -0.437
local terms energy: -85.473224
where:
bonds (distance) C4'-P energy: -15.820
bonds (distance) P-C4' energy: -18.575
flat angles C4'-P-C4' energy: -16.325
flat angles P-C4'-P energy: -10.874
tors. eta vs tors. theta energy: -23.880
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 297
Temperature: 1.157143
Total energy: -291.675952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.675952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.517201 (E_RNA)
where:
Base-Base interactions energy: -208.737
where: short stacking energy: -91.604
Base-Backbone interact. energy: -1.932
local terms energy: -87.848294
where:
bonds (distance) C4'-P energy: -15.372
bonds (distance) P-C4' energy: -17.656
flat angles C4'-P-C4' energy: -16.480
flat angles P-C4'-P energy: -10.689
tors. eta vs tors. theta energy: -27.652
Dist. restrs. and SS energy: 6.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 297
Temperature: 1.221429
Total energy: -254.347390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.347390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.576825 (E_RNA)
where:
Base-Base interactions energy: -181.184
where: short stacking energy: -60.262
Base-Backbone interact. energy: 1.992
local terms energy: -75.383976
where:
bonds (distance) C4'-P energy: -16.226
bonds (distance) P-C4' energy: -17.563
flat angles C4'-P-C4' energy: -16.794
flat angles P-C4'-P energy: -13.790
tors. eta vs tors. theta energy: -11.012
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 297
Temperature: 1.285714
Total energy: -265.457430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.457430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.026881 (E_RNA)
where:
Base-Base interactions energy: -188.249
where: short stacking energy: -72.086
Base-Backbone interact. energy: -1.490
local terms energy: -76.287637
where:
bonds (distance) C4'-P energy: -22.751
bonds (distance) P-C4' energy: -13.958
flat angles C4'-P-C4' energy: -13.479
flat angles P-C4'-P energy: -10.338
tors. eta vs tors. theta energy: -15.763
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 297
Temperature: 1.350000
Total energy: -208.327968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.327968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.850872 (E_RNA)
where:
Base-Base interactions energy: -125.057
where: short stacking energy: -47.666
Base-Backbone interact. energy: -0.782
local terms energy: -84.012270
where:
bonds (distance) C4'-P energy: -22.205
bonds (distance) P-C4' energy: -18.027
flat angles C4'-P-C4' energy: -16.596
flat angles P-C4'-P energy: -18.214
tors. eta vs tors. theta energy: -8.971
Dist. restrs. and SS energy: 1.523 (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: 8
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -332.368278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.368278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.414451 (E_RNA)
where:
Base-Base interactions energy: -232.706
where: short stacking energy: -93.773
Base-Backbone interact. energy: -0.542
local terms energy: -99.166421
where:
bonds (distance) C4'-P energy: -17.767
bonds (distance) P-C4' energy: -16.737
flat angles C4'-P-C4' energy: -22.776
flat angles P-C4'-P energy: -19.323
tors. eta vs tors. theta energy: -22.564
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 298
Temperature: 0.964286
Total energy: -330.170984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.170984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.316021 (E_RNA)
where:
Base-Base interactions energy: -240.812
where: short stacking energy: -100.555
Base-Backbone interact. energy: -0.806
local terms energy: -88.697536
where:
bonds (distance) C4'-P energy: -14.254
bonds (distance) P-C4' energy: -16.629
flat angles C4'-P-C4' energy: -18.288
flat angles P-C4'-P energy: -16.336
tors. eta vs tors. theta energy: -23.190
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 298
Temperature: 1.028571
Total energy: -338.586785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.586785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.631244 (E_RNA)
where:
Base-Base interactions energy: -240.346
where: short stacking energy: -93.707
Base-Backbone interact. energy: 0.341
local terms energy: -98.625860
where:
bonds (distance) C4'-P energy: -17.576
bonds (distance) P-C4' energy: -20.912
flat angles C4'-P-C4' energy: -18.519
flat angles P-C4'-P energy: -17.205
tors. eta vs tors. theta energy: -24.413
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 298
Temperature: 1.092857
Total energy: -312.543681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.543681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.626020 (E_RNA)
where:
Base-Base interactions energy: -225.390
where: short stacking energy: -85.062
Base-Backbone interact. energy: -0.587
local terms energy: -86.648650
where:
bonds (distance) C4'-P energy: -16.577
bonds (distance) P-C4' energy: -18.015
flat angles C4'-P-C4' energy: -19.377
flat angles P-C4'-P energy: -12.514
tors. eta vs tors. theta energy: -20.165
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 298
Temperature: 1.157143
Total energy: -293.209439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.209439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.220743 (E_RNA)
where:
Base-Base interactions energy: -205.973
where: short stacking energy: -84.508
Base-Backbone interact. energy: -0.692
local terms energy: -94.555354
where:
bonds (distance) C4'-P energy: -15.555
bonds (distance) P-C4' energy: -22.346
flat angles C4'-P-C4' energy: -16.968
flat angles P-C4'-P energy: -18.644
tors. eta vs tors. theta energy: -21.043
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: 2
=====================================
Write number: 298
Temperature: 1.221429
Total energy: -264.525626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.525626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.558799 (E_RNA)
where:
Base-Base interactions energy: -192.051
where: short stacking energy: -68.265
Base-Backbone interact. energy: 1.751
local terms energy: -74.259438
where:
bonds (distance) C4'-P energy: -17.008
bonds (distance) P-C4' energy: -12.582
flat angles C4'-P-C4' energy: -16.704
flat angles P-C4'-P energy: -16.836
tors. eta vs tors. theta energy: -11.129
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 298
Temperature: 1.285714
Total energy: -219.336742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.336742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.577544 (E_RNA)
where:
Base-Base interactions energy: -149.142
where: short stacking energy: -70.374
Base-Backbone interact. energy: -0.633
local terms energy: -75.802834
where:
bonds (distance) C4'-P energy: -14.810
bonds (distance) P-C4' energy: -17.562
flat angles C4'-P-C4' energy: -20.994
flat angles P-C4'-P energy: -8.574
tors. eta vs tors. theta energy: -13.863
Dist. restrs. and SS energy: 6.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 298
Temperature: 1.350000
Total energy: -261.057063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.057063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.342094 (E_RNA)
where:
Base-Base interactions energy: -191.503
where: short stacking energy: -69.869
Base-Backbone interact. energy: -0.956
local terms energy: -68.883393
where:
bonds (distance) C4'-P energy: -13.869
bonds (distance) P-C4' energy: -14.342
flat angles C4'-P-C4' energy: -13.094
flat angles P-C4'-P energy: -10.711
tors. eta vs tors. theta energy: -16.867
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -339.872817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.872817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.983740 (E_RNA)
where:
Base-Base interactions energy: -243.570
where: short stacking energy: -91.042
Base-Backbone interact. energy: 1.439
local terms energy: -97.852838
where:
bonds (distance) C4'-P energy: -20.181
bonds (distance) P-C4' energy: -19.627
flat angles C4'-P-C4' energy: -20.165
flat angles P-C4'-P energy: -15.535
tors. eta vs tors. theta energy: -22.345
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 299
Temperature: 0.964286
Total energy: -332.811180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.811180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.853923 (E_RNA)
where:
Base-Base interactions energy: -240.759
where: short stacking energy: -93.122
Base-Backbone interact. energy: -1.046
local terms energy: -91.048703
where:
bonds (distance) C4'-P energy: -17.910
bonds (distance) P-C4' energy: -17.373
flat angles C4'-P-C4' energy: -16.622
flat angles P-C4'-P energy: -18.322
tors. eta vs tors. theta energy: -20.822
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 299
Temperature: 1.028571
Total energy: -325.641884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.641884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.898102 (E_RNA)
where:
Base-Base interactions energy: -234.681
where: short stacking energy: -96.327
Base-Backbone interact. energy: 0.860
local terms energy: -92.076906
where:
bonds (distance) C4'-P energy: -20.197
bonds (distance) P-C4' energy: -16.497
flat angles C4'-P-C4' energy: -17.709
flat angles P-C4'-P energy: -13.372
tors. eta vs tors. theta energy: -24.302
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 299
Temperature: 1.092857
Total energy: -307.764413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.764413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.115203 (E_RNA)
where:
Base-Base interactions energy: -216.972
where: short stacking energy: -79.672
Base-Backbone interact. energy: 1.461
local terms energy: -92.604295
where:
bonds (distance) C4'-P energy: -21.488
bonds (distance) P-C4' energy: -19.482
flat angles C4'-P-C4' energy: -17.964
flat angles P-C4'-P energy: -13.667
tors. eta vs tors. theta energy: -20.004
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 299
Temperature: 1.157143
Total energy: -270.684655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.684655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.609415 (E_RNA)
where:
Base-Base interactions energy: -193.042
where: short stacking energy: -73.547
Base-Backbone interact. energy: -0.887
local terms energy: -83.680317
where:
bonds (distance) C4'-P energy: -12.036
bonds (distance) P-C4' energy: -16.956
flat angles C4'-P-C4' energy: -21.452
flat angles P-C4'-P energy: -10.312
tors. eta vs tors. theta energy: -22.925
Dist. restrs. and SS energy: 6.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 299
Temperature: 1.221429
Total energy: -268.534660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.534660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.792319 (E_RNA)
where:
Base-Base interactions energy: -198.173
where: short stacking energy: -74.348
Base-Backbone interact. energy: -0.073
local terms energy: -70.545509
where:
bonds (distance) C4'-P energy: -13.224
bonds (distance) P-C4' energy: -13.589
flat angles C4'-P-C4' energy: -18.275
flat angles P-C4'-P energy: -13.534
tors. eta vs tors. theta energy: -11.923
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 299
Temperature: 1.285714
Total energy: -226.210711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.210711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.351850 (E_RNA)
where:
Base-Base interactions energy: -162.891
where: short stacking energy: -70.494
Base-Backbone interact. energy: 1.009
local terms energy: -69.469977
where:
bonds (distance) C4'-P energy: -11.564
bonds (distance) P-C4' energy: -15.369
flat angles C4'-P-C4' energy: -20.123
flat angles P-C4'-P energy: -6.349
tors. eta vs tors. theta energy: -16.065
Dist. restrs. and SS energy: 5.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -261.238509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.238509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.479733 (E_RNA)
where:
Base-Base interactions energy: -188.181
where: short stacking energy: -73.729
Base-Backbone interact. energy: 0.089
local terms energy: -73.387736
where:
bonds (distance) C4'-P energy: -12.047
bonds (distance) P-C4' energy: -21.239
flat angles C4'-P-C4' energy: -13.783
flat angles P-C4'-P energy: -8.282
tors. eta vs tors. theta energy: -18.038
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -331.616332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.616332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.639042 (E_RNA)
where:
Base-Base interactions energy: -241.953
where: short stacking energy: -89.992
Base-Backbone interact. energy: -0.347
local terms energy: -89.338559
where:
bonds (distance) C4'-P energy: -16.131
bonds (distance) P-C4' energy: -21.500
flat angles C4'-P-C4' energy: -17.214
flat angles P-C4'-P energy: -14.375
tors. eta vs tors. theta energy: -20.118
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 300
Temperature: 0.964286
Total energy: -337.663796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.663796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.767372 (E_RNA)
where:
Base-Base interactions energy: -240.284
where: short stacking energy: -96.674
Base-Backbone interact. energy: -0.144
local terms energy: -97.339475
where:
bonds (distance) C4'-P energy: -20.089
bonds (distance) P-C4' energy: -18.138
flat angles C4'-P-C4' energy: -18.067
flat angles P-C4'-P energy: -14.961
tors. eta vs tors. theta energy: -26.084
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 300
Temperature: 1.028571
Total energy: -332.065228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.065228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.169259 (E_RNA)
where:
Base-Base interactions energy: -233.137
where: short stacking energy: -97.056
Base-Backbone interact. energy: -0.781
local terms energy: -98.251938
where:
bonds (distance) C4'-P energy: -18.395
bonds (distance) P-C4' energy: -17.720
flat angles C4'-P-C4' energy: -20.358
flat angles P-C4'-P energy: -15.678
tors. eta vs tors. theta energy: -26.100
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 300
Temperature: 1.092857
Total energy: -318.647914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.647914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.647914 (E_RNA)
where:
Base-Base interactions energy: -224.180
where: short stacking energy: -91.404
Base-Backbone interact. energy: -0.271
local terms energy: -94.196572
where:
bonds (distance) C4'-P energy: -18.105
bonds (distance) P-C4' energy: -21.609
flat angles C4'-P-C4' energy: -21.500
flat angles P-C4'-P energy: -9.388
tors. eta vs tors. theta energy: -23.594
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 300
Temperature: 1.157143
Total energy: -268.544153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.544153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.710895 (E_RNA)
where:
Base-Base interactions energy: -209.835
where: short stacking energy: -78.989
Base-Backbone interact. energy: -0.407
local terms energy: -66.468224
where:
bonds (distance) C4'-P energy: -12.820
bonds (distance) P-C4' energy: -6.153
flat angles C4'-P-C4' energy: -19.872
flat angles P-C4'-P energy: -4.606
tors. eta vs tors. theta energy: -23.017
Dist. restrs. and SS energy: 8.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 300
Temperature: 1.221429
Total energy: -246.325328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.325328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.418823 (E_RNA)
where:
Base-Base interactions energy: -179.356
where: short stacking energy: -59.570
Base-Backbone interact. energy: 2.766
local terms energy: -69.828286
where:
bonds (distance) C4'-P energy: -12.892
bonds (distance) P-C4' energy: -19.230
flat angles C4'-P-C4' energy: -17.378
flat angles P-C4'-P energy: -9.301
tors. eta vs tors. theta energy: -11.027
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 300
Temperature: 1.285714
Total energy: -265.193754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.193754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.381452 (E_RNA)
where:
Base-Base interactions energy: -192.373
where: short stacking energy: -70.678
Base-Backbone interact. energy: -0.278
local terms energy: -72.730608
where:
bonds (distance) C4'-P energy: -10.559
bonds (distance) P-C4' energy: -20.758
flat angles C4'-P-C4' energy: -18.215
flat angles P-C4'-P energy: -10.756
tors. eta vs tors. theta energy: -12.442
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -221.395058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.395058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.910355 (E_RNA)
where:
Base-Base interactions energy: -157.918
where: short stacking energy: -64.822
Base-Backbone interact. energy: -1.219
local terms energy: -67.773540
where:
bonds (distance) C4'-P energy: -14.545
bonds (distance) P-C4' energy: -16.406
flat angles C4'-P-C4' energy: -7.578
flat angles P-C4'-P energy: -11.071
tors. eta vs tors. theta energy: -18.173
Dist. restrs. and SS energy: 5.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 301
Temperature: 0.900000
Total energy: -343.673595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.673595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.676991 (E_RNA)
where:
Base-Base interactions energy: -250.559
where: short stacking energy: -94.522
Base-Backbone interact. energy: 0.366
local terms energy: -93.484423
where:
bonds (distance) C4'-P energy: -20.429
bonds (distance) P-C4' energy: -19.231
flat angles C4'-P-C4' energy: -18.706
flat angles P-C4'-P energy: -13.253
tors. eta vs tors. theta energy: -21.866
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 301
Temperature: 0.964286
Total energy: -341.271891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.271891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.347230 (E_RNA)
where:
Base-Base interactions energy: -247.525
where: short stacking energy: -102.224
Base-Backbone interact. energy: 0.686
local terms energy: -94.508697
where:
bonds (distance) C4'-P energy: -16.243
bonds (distance) P-C4' energy: -21.637
flat angles C4'-P-C4' energy: -16.406
flat angles P-C4'-P energy: -15.884
tors. eta vs tors. theta energy: -24.340
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 301
Temperature: 1.028571
Total energy: -316.646769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.646769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.744433 (E_RNA)
where:
Base-Base interactions energy: -229.335
where: short stacking energy: -78.816
Base-Backbone interact. energy: 0.219
local terms energy: -87.628663
where:
bonds (distance) C4'-P energy: -16.369
bonds (distance) P-C4' energy: -16.559
flat angles C4'-P-C4' energy: -18.312
flat angles P-C4'-P energy: -13.754
tors. eta vs tors. theta energy: -22.634
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 301
Temperature: 1.092857
Total energy: -309.891472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.891472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.891472 (E_RNA)
where:
Base-Base interactions energy: -218.522
where: short stacking energy: -89.046
Base-Backbone interact. energy: -0.277
local terms energy: -91.093169
where:
bonds (distance) C4'-P energy: -18.648
bonds (distance) P-C4' energy: -19.589
flat angles C4'-P-C4' energy: -19.659
flat angles P-C4'-P energy: -10.504
tors. eta vs tors. theta energy: -22.693
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 301
Temperature: 1.157143
Total energy: -275.971576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.971576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.491075 (E_RNA)
where:
Base-Base interactions energy: -189.457
where: short stacking energy: -77.096
Base-Backbone interact. energy: -0.331
local terms energy: -93.702716
where:
bonds (distance) C4'-P energy: -18.362
bonds (distance) P-C4' energy: -18.019
flat angles C4'-P-C4' energy: -23.325
flat angles P-C4'-P energy: -11.804
tors. eta vs tors. theta energy: -22.193
Dist. restrs. and SS energy: 7.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 301
Temperature: 1.221429
Total energy: -275.891617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.891617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.133668 (E_RNA)
where:
Base-Base interactions energy: -193.676
where: short stacking energy: -69.249
Base-Backbone interact. energy: -0.263
local terms energy: -82.194120
where:
bonds (distance) C4'-P energy: -17.869
bonds (distance) P-C4' energy: -16.971
flat angles C4'-P-C4' energy: -22.042
flat angles P-C4'-P energy: -14.638
tors. eta vs tors. theta energy: -10.674
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 301
Temperature: 1.285714
Total energy: -249.015267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.015267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.201313 (E_RNA)
where:
Base-Base interactions energy: -180.992
where: short stacking energy: -70.982
Base-Backbone interact. energy: 6.224
local terms energy: -74.433176
where:
bonds (distance) C4'-P energy: -15.142
bonds (distance) P-C4' energy: -15.202
flat angles C4'-P-C4' energy: -15.910
flat angles P-C4'-P energy: -12.764
tors. eta vs tors. theta energy: -15.416
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 301
Temperature: 1.350000
Total energy: -226.692611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.692611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.359678 (E_RNA)
where:
Base-Base interactions energy: -150.705
where: short stacking energy: -71.452
Base-Backbone interact. energy: 3.313
local terms energy: -82.967811
where:
bonds (distance) C4'-P energy: -19.388
bonds (distance) P-C4' energy: -7.623
flat angles C4'-P-C4' energy: -20.832
flat angles P-C4'-P energy: -11.533
tors. eta vs tors. theta energy: -23.592
Dist. restrs. and SS energy: 3.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -345.846834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.846834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.896289 (E_RNA)
where:
Base-Base interactions energy: -253.822
where: short stacking energy: -101.818
Base-Backbone interact. energy: -0.399
local terms energy: -91.675585
where:
bonds (distance) C4'-P energy: -17.810
bonds (distance) P-C4' energy: -16.564
flat angles C4'-P-C4' energy: -17.416
flat angles P-C4'-P energy: -16.601
tors. eta vs tors. theta energy: -23.284
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 302
Temperature: 0.964286
Total energy: -337.685447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.685447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.685447 (E_RNA)
where:
Base-Base interactions energy: -240.533
where: short stacking energy: -92.873
Base-Backbone interact. energy: -0.178
local terms energy: -96.974321
where:
bonds (distance) C4'-P energy: -19.960
bonds (distance) P-C4' energy: -18.939
flat angles C4'-P-C4' energy: -20.129
flat angles P-C4'-P energy: -17.400
tors. eta vs tors. theta energy: -20.546
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 302
Temperature: 1.028571
Total energy: -320.611664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.611664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.637229 (E_RNA)
where:
Base-Base interactions energy: -222.377
where: short stacking energy: -83.763
Base-Backbone interact. energy: -0.398
local terms energy: -97.861985
where:
bonds (distance) C4'-P energy: -18.018
bonds (distance) P-C4' energy: -22.417
flat angles C4'-P-C4' energy: -22.037
flat angles P-C4'-P energy: -13.903
tors. eta vs tors. theta energy: -21.487
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 302
Temperature: 1.092857
Total energy: -325.726562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.726562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.968803 (E_RNA)
where:
Base-Base interactions energy: -235.613
where: short stacking energy: -85.396
Base-Backbone interact. energy: 0.510
local terms energy: -90.866011
where:
bonds (distance) C4'-P energy: -21.765
bonds (distance) P-C4' energy: -17.363
flat angles C4'-P-C4' energy: -19.405
flat angles P-C4'-P energy: -11.811
tors. eta vs tors. theta energy: -20.521
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 302
Temperature: 1.157143
Total energy: -281.233816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.233816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.302842 (E_RNA)
where:
Base-Base interactions energy: -206.913
where: short stacking energy: -76.563
Base-Backbone interact. energy: -0.206
local terms energy: -74.183456
where:
bonds (distance) C4'-P energy: -6.491
bonds (distance) P-C4' energy: -15.312
flat angles C4'-P-C4' energy: -19.802
flat angles P-C4'-P energy: -16.313
tors. eta vs tors. theta energy: -16.265
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 302
Temperature: 1.221429
Total energy: -267.140126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.140126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.196458 (E_RNA)
where:
Base-Base interactions energy: -190.052
where: short stacking energy: -77.173
Base-Backbone interact. energy: 0.005
local terms energy: -85.149552
where:
bonds (distance) C4'-P energy: -11.191
bonds (distance) P-C4' energy: -19.074
flat angles C4'-P-C4' energy: -19.180
flat angles P-C4'-P energy: -14.451
tors. eta vs tors. theta energy: -21.253
Dist. restrs. and SS energy: 8.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 302
Temperature: 1.285714
Total energy: -242.569651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.569651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.193688 (E_RNA)
where:
Base-Base interactions energy: -171.229
where: short stacking energy: -68.533
Base-Backbone interact. energy: -0.130
local terms energy: -74.834988
where:
bonds (distance) C4'-P energy: -14.597
bonds (distance) P-C4' energy: -17.063
flat angles C4'-P-C4' energy: -17.228
flat angles P-C4'-P energy: -11.298
tors. eta vs tors. theta energy: -14.647
Dist. restrs. and SS energy: 3.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -243.876390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.876390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.129824 (E_RNA)
where:
Base-Base interactions energy: -169.680
where: short stacking energy: -60.171
Base-Backbone interact. energy: 1.118
local terms energy: -75.566989
where:
bonds (distance) C4'-P energy: -16.288
bonds (distance) P-C4' energy: -17.360
flat angles C4'-P-C4' energy: -18.636
flat angles P-C4'-P energy: -9.068
tors. eta vs tors. theta energy: -14.214
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 303
Temperature: 0.900000
Total energy: -347.399938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.399938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.418348 (E_RNA)
where:
Base-Base interactions energy: -250.144
where: short stacking energy: -105.091
Base-Backbone interact. energy: -0.597
local terms energy: -96.676815
where:
bonds (distance) C4'-P energy: -18.258
bonds (distance) P-C4' energy: -20.800
flat angles C4'-P-C4' energy: -17.293
flat angles P-C4'-P energy: -15.911
tors. eta vs tors. theta energy: -24.415
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 303
Temperature: 0.964286
Total energy: -325.745007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.745007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.843797 (E_RNA)
where:
Base-Base interactions energy: -235.968
where: short stacking energy: -91.004
Base-Backbone interact. energy: -0.539
local terms energy: -89.336530
where:
bonds (distance) C4'-P energy: -18.319
bonds (distance) P-C4' energy: -19.601
flat angles C4'-P-C4' energy: -14.578
flat angles P-C4'-P energy: -13.574
tors. eta vs tors. theta energy: -23.265
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 303
Temperature: 1.028571
Total energy: -316.640098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.640098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.712771 (E_RNA)
where:
Base-Base interactions energy: -227.517
where: short stacking energy: -95.632
Base-Backbone interact. energy: -0.733
local terms energy: -88.462503
where:
bonds (distance) C4'-P energy: -17.836
bonds (distance) P-C4' energy: -19.612
flat angles C4'-P-C4' energy: -18.773
flat angles P-C4'-P energy: -11.565
tors. eta vs tors. theta energy: -20.677
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 303
Temperature: 1.092857
Total energy: -324.973086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.973086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.973086 (E_RNA)
where:
Base-Base interactions energy: -229.673
where: short stacking energy: -90.580
Base-Backbone interact. energy: -0.715
local terms energy: -94.584536
where:
bonds (distance) C4'-P energy: -19.079
bonds (distance) P-C4' energy: -16.449
flat angles C4'-P-C4' energy: -20.180
flat angles P-C4'-P energy: -14.712
tors. eta vs tors. theta energy: -24.164
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 303
Temperature: 1.157143
Total energy: -286.896364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.896364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.296853 (E_RNA)
where:
Base-Base interactions energy: -200.354
where: short stacking energy: -73.973
Base-Backbone interact. energy: -0.613
local terms energy: -86.329621
where:
bonds (distance) C4'-P energy: -17.763
bonds (distance) P-C4' energy: -17.744
flat angles C4'-P-C4' energy: -20.855
flat angles P-C4'-P energy: -13.732
tors. eta vs tors. theta energy: -16.236
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 303
Temperature: 1.221429
Total energy: -268.246309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.246309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.563351 (E_RNA)
where:
Base-Base interactions energy: -191.019
where: short stacking energy: -82.310
Base-Backbone interact. energy: -0.239
local terms energy: -85.306187
where:
bonds (distance) C4'-P energy: -14.901
bonds (distance) P-C4' energy: -16.142
flat angles C4'-P-C4' energy: -19.953
flat angles P-C4'-P energy: -12.850
tors. eta vs tors. theta energy: -21.460
Dist. restrs. and SS energy: 8.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 303
Temperature: 1.285714
Total energy: -237.145790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.145790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.307235 (E_RNA)
where:
Base-Base interactions energy: -158.967
where: short stacking energy: -68.348
Base-Backbone interact. energy: -0.342
local terms energy: -80.998182
where:
bonds (distance) C4'-P energy: -17.419
bonds (distance) P-C4' energy: -22.861
flat angles C4'-P-C4' energy: -14.391
flat angles P-C4'-P energy: -10.233
tors. eta vs tors. theta energy: -16.094
Dist. restrs. and SS energy: 3.161 (S_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: 303
Temperature: 1.350000
Total energy: -245.497120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.497120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.915224 (E_RNA)
where:
Base-Base interactions energy: -178.913
where: short stacking energy: -61.485
Base-Backbone interact. energy: 1.728
local terms energy: -68.730524
where:
bonds (distance) C4'-P energy: -17.187
bonds (distance) P-C4' energy: -13.545
flat angles C4'-P-C4' energy: -15.199
flat angles P-C4'-P energy: -10.106
tors. eta vs tors. theta energy: -12.694
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -347.052807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.052807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.108341 (E_RNA)
where:
Base-Base interactions energy: -248.394
where: short stacking energy: -110.163
Base-Backbone interact. energy: -0.645
local terms energy: -98.068696
where:
bonds (distance) C4'-P energy: -19.704
bonds (distance) P-C4' energy: -16.970
flat angles C4'-P-C4' energy: -22.322
flat angles P-C4'-P energy: -14.719
tors. eta vs tors. theta energy: -24.354
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 304
Temperature: 0.964286
Total energy: -335.617955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.617955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.703093 (E_RNA)
where:
Base-Base interactions energy: -237.380
where: short stacking energy: -95.591
Base-Backbone interact. energy: -0.916
local terms energy: -97.406534
where:
bonds (distance) C4'-P energy: -16.929
bonds (distance) P-C4' energy: -19.187
flat angles C4'-P-C4' energy: -24.074
flat angles P-C4'-P energy: -14.066
tors. eta vs tors. theta energy: -23.150
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 304
Temperature: 1.028571
Total energy: -312.754978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.754978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.940761 (E_RNA)
where:
Base-Base interactions energy: -217.702
where: short stacking energy: -77.310
Base-Backbone interact. energy: -0.238
local terms energy: -95.000665
where:
bonds (distance) C4'-P energy: -23.111
bonds (distance) P-C4' energy: -21.405
flat angles C4'-P-C4' energy: -16.474
flat angles P-C4'-P energy: -14.884
tors. eta vs tors. theta energy: -19.127
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 304
Temperature: 1.092857
Total energy: -301.021109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.021109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.078805 (E_RNA)
where:
Base-Base interactions energy: -213.313
where: short stacking energy: -77.482
Base-Backbone interact. energy: 2.180
local terms energy: -89.945531
where:
bonds (distance) C4'-P energy: -22.489
bonds (distance) P-C4' energy: -17.715
flat angles C4'-P-C4' energy: -20.689
flat angles P-C4'-P energy: -12.182
tors. eta vs tors. theta energy: -16.871
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 304
Temperature: 1.157143
Total energy: -280.837427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.837427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.374857 (E_RNA)
where:
Base-Base interactions energy: -211.455
where: short stacking energy: -91.907
Base-Backbone interact. energy: -2.282
local terms energy: -80.637778
where:
bonds (distance) C4'-P energy: -8.883
bonds (distance) P-C4' energy: -17.318
flat angles C4'-P-C4' energy: -17.521
flat angles P-C4'-P energy: -12.371
tors. eta vs tors. theta energy: -24.545
Dist. restrs. and SS energy: 13.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 304
Temperature: 1.221429
Total energy: -291.112227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.112227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.482588 (E_RNA)
where:
Base-Base interactions energy: -209.178
where: short stacking energy: -86.970
Base-Backbone interact. energy: -0.301
local terms energy: -82.003704
where:
bonds (distance) C4'-P energy: -12.276
bonds (distance) P-C4' energy: -17.277
flat angles C4'-P-C4' energy: -19.064
flat angles P-C4'-P energy: -15.087
tors. eta vs tors. theta energy: -18.299
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 304
Temperature: 1.285714
Total energy: -264.345562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.345562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.442432 (E_RNA)
where:
Base-Base interactions energy: -179.774
where: short stacking energy: -62.448
Base-Backbone interact. energy: 0.030
local terms energy: -84.697768
where:
bonds (distance) C4'-P energy: -20.489
bonds (distance) P-C4' energy: -16.638
flat angles C4'-P-C4' energy: -21.104
flat angles P-C4'-P energy: -17.896
tors. eta vs tors. theta energy: -8.571
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 304
Temperature: 1.350000
Total energy: -229.160193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.160193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.551465 (E_RNA)
where:
Base-Base interactions energy: -156.790
where: short stacking energy: -59.791
Base-Backbone interact. energy: -0.462
local terms energy: -75.300078
where:
bonds (distance) C4'-P energy: -11.236
bonds (distance) P-C4' energy: -15.853
flat angles C4'-P-C4' energy: -20.763
flat angles P-C4'-P energy: -14.047
tors. eta vs tors. theta energy: -13.401
Dist. restrs. and SS energy: 3.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -336.358252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.358252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.376790 (E_RNA)
where:
Base-Base interactions energy: -241.620
where: short stacking energy: -97.790
Base-Backbone interact. energy: -0.665
local terms energy: -94.091328
where:
bonds (distance) C4'-P energy: -17.802
bonds (distance) P-C4' energy: -17.179
flat angles C4'-P-C4' energy: -22.012
flat angles P-C4'-P energy: -14.764
tors. eta vs tors. theta energy: -22.334
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 305
Temperature: 0.964286
Total energy: -331.034960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.034960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.110573 (E_RNA)
where:
Base-Base interactions energy: -239.244
where: short stacking energy: -89.640
Base-Backbone interact. energy: 0.416
local terms energy: -92.282391
where:
bonds (distance) C4'-P energy: -15.440
bonds (distance) P-C4' energy: -19.974
flat angles C4'-P-C4' energy: -20.624
flat angles P-C4'-P energy: -14.777
tors. eta vs tors. theta energy: -21.468
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 305
Temperature: 1.028571
Total energy: -326.937109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.937109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.263027 (E_RNA)
where:
Base-Base interactions energy: -243.002
where: short stacking energy: -95.355
Base-Backbone interact. energy: -0.659
local terms energy: -83.602198
where:
bonds (distance) C4'-P energy: -21.501
bonds (distance) P-C4' energy: -11.007
flat angles C4'-P-C4' energy: -13.655
flat angles P-C4'-P energy: -15.382
tors. eta vs tors. theta energy: -22.057
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 305
Temperature: 1.092857
Total energy: -319.355387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.355387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.559357 (E_RNA)
where:
Base-Base interactions energy: -229.249
where: short stacking energy: -91.779
Base-Backbone interact. energy: 1.166
local terms energy: -91.476249
where:
bonds (distance) C4'-P energy: -15.531
bonds (distance) P-C4' energy: -19.624
flat angles C4'-P-C4' energy: -19.511
flat angles P-C4'-P energy: -14.064
tors. eta vs tors. theta energy: -22.746
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 305
Temperature: 1.157143
Total energy: -269.973269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.973269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.274591 (E_RNA)
where:
Base-Base interactions energy: -200.511
where: short stacking energy: -81.419
Base-Backbone interact. energy: -1.026
local terms energy: -81.737712
where:
bonds (distance) C4'-P energy: -13.208
bonds (distance) P-C4' energy: -13.410
flat angles C4'-P-C4' energy: -19.476
flat angles P-C4'-P energy: -12.817
tors. eta vs tors. theta energy: -22.827
Dist. restrs. and SS energy: 13.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 305
Temperature: 1.221429
Total energy: -287.552694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.552694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.708993 (E_RNA)
where:
Base-Base interactions energy: -205.781
where: short stacking energy: -83.530
Base-Backbone interact. energy: -1.661
local terms energy: -80.266754
where:
bonds (distance) C4'-P energy: -16.441
bonds (distance) P-C4' energy: -19.831
flat angles C4'-P-C4' energy: -15.243
flat angles P-C4'-P energy: -9.582
tors. eta vs tors. theta energy: -19.170
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 305
Temperature: 1.285714
Total energy: -254.111963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.111963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.376632 (E_RNA)
where:
Base-Base interactions energy: -186.149
where: short stacking energy: -63.273
Base-Backbone interact. energy: 0.941
local terms energy: -69.168980
where:
bonds (distance) C4'-P energy: -11.286
bonds (distance) P-C4' energy: -13.066
flat angles C4'-P-C4' energy: -16.102
flat angles P-C4'-P energy: -15.966
tors. eta vs tors. theta energy: -12.749
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 305
Temperature: 1.350000
Total energy: -236.828630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.828630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.106458 (E_RNA)
where:
Base-Base interactions energy: -166.900
where: short stacking energy: -60.539
Base-Backbone interact. energy: -0.285
local terms energy: -72.921249
where:
bonds (distance) C4'-P energy: -14.561
bonds (distance) P-C4' energy: -16.948
flat angles C4'-P-C4' energy: -16.198
flat angles P-C4'-P energy: -8.946
tors. eta vs tors. theta energy: -16.268
Dist. restrs. and SS energy: 3.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 306
Temperature: 0.900000
Total energy: -347.697667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.697667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.883161 (E_RNA)
where:
Base-Base interactions energy: -243.236
where: short stacking energy: -95.587
Base-Backbone interact. energy: -0.533
local terms energy: -104.114043
where:
bonds (distance) C4'-P energy: -21.612
bonds (distance) P-C4' energy: -19.486
flat angles C4'-P-C4' energy: -19.482
flat angles P-C4'-P energy: -17.536
tors. eta vs tors. theta energy: -25.998
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 306
Temperature: 0.964286
Total energy: -329.547851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.547851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.720868 (E_RNA)
where:
Base-Base interactions energy: -231.780
where: short stacking energy: -86.447
Base-Backbone interact. energy: 0.292
local terms energy: -98.232231
where:
bonds (distance) C4'-P energy: -17.979
bonds (distance) P-C4' energy: -22.433
flat angles C4'-P-C4' energy: -21.694
flat angles P-C4'-P energy: -16.636
tors. eta vs tors. theta energy: -19.490
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 306
Temperature: 1.028571
Total energy: -323.024669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.024669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.477944 (E_RNA)
where:
Base-Base interactions energy: -235.546
where: short stacking energy: -96.269
Base-Backbone interact. energy: -0.560
local terms energy: -87.372367
where:
bonds (distance) C4'-P energy: -18.369
bonds (distance) P-C4' energy: -18.605
flat angles C4'-P-C4' energy: -16.955
flat angles P-C4'-P energy: -11.631
tors. eta vs tors. theta energy: -21.813
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 306
Temperature: 1.092857
Total energy: -327.204320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.204320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.389737 (E_RNA)
where:
Base-Base interactions energy: -235.785
where: short stacking energy: -88.707
Base-Backbone interact. energy: -0.513
local terms energy: -91.091260
where:
bonds (distance) C4'-P energy: -19.151
bonds (distance) P-C4' energy: -14.559
flat angles C4'-P-C4' energy: -17.551
flat angles P-C4'-P energy: -16.712
tors. eta vs tors. theta energy: -23.117
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 306
Temperature: 1.157143
Total energy: -284.973177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.973177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.347448 (E_RNA)
where:
Base-Base interactions energy: -190.308
where: short stacking energy: -82.368
Base-Backbone interact. energy: -0.403
local terms energy: -94.635736
where:
bonds (distance) C4'-P energy: -20.966
bonds (distance) P-C4' energy: -22.406
flat angles C4'-P-C4' energy: -19.932
flat angles P-C4'-P energy: -11.138
tors. eta vs tors. theta energy: -20.193
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 306
Temperature: 1.221429
Total energy: -254.798157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.798157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.206426 (E_RNA)
where:
Base-Base interactions energy: -177.445
where: short stacking energy: -77.573
Base-Backbone interact. energy: -0.350
local terms energy: -88.411293
where:
bonds (distance) C4'-P energy: -16.141
bonds (distance) P-C4' energy: -18.150
flat angles C4'-P-C4' energy: -20.755
flat angles P-C4'-P energy: -13.420
tors. eta vs tors. theta energy: -19.945
Dist. restrs. and SS energy: 11.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 306
Temperature: 1.285714
Total energy: -258.139687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.139687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.151479 (E_RNA)
where:
Base-Base interactions energy: -189.653
where: short stacking energy: -68.370
Base-Backbone interact. energy: -0.518
local terms energy: -67.980367
where:
bonds (distance) C4'-P energy: -10.624
bonds (distance) P-C4' energy: -20.183
flat angles C4'-P-C4' energy: -13.881
flat angles P-C4'-P energy: -9.532
tors. eta vs tors. theta energy: -13.760
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -218.537001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.537001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.815892 (E_RNA)
where:
Base-Base interactions energy: -159.618
where: short stacking energy: -58.978
Base-Backbone interact. energy: -0.355
local terms energy: -60.843584
where:
bonds (distance) C4'-P energy: -15.421
bonds (distance) P-C4' energy: -17.019
flat angles C4'-P-C4' energy: -12.790
flat angles P-C4'-P energy: -2.656
tors. eta vs tors. theta energy: -12.957
Dist. restrs. and SS energy: 2.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 307
Temperature: 0.900000
Total energy: -339.562907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.562907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.562907 (E_RNA)
where:
Base-Base interactions energy: -240.535
where: short stacking energy: -95.406
Base-Backbone interact. energy: -0.675
local terms energy: -98.353106
where:
bonds (distance) C4'-P energy: -16.689
bonds (distance) P-C4' energy: -21.492
flat angles C4'-P-C4' energy: -18.152
flat angles P-C4'-P energy: -17.858
tors. eta vs tors. theta energy: -24.162
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 307
Temperature: 0.964286
Total energy: -324.257634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.257634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.424347 (E_RNA)
where:
Base-Base interactions energy: -229.592
where: short stacking energy: -83.045
Base-Backbone interact. energy: -0.189
local terms energy: -94.643891
where:
bonds (distance) C4'-P energy: -17.716
bonds (distance) P-C4' energy: -22.052
flat angles C4'-P-C4' energy: -18.331
flat angles P-C4'-P energy: -14.332
tors. eta vs tors. theta energy: -22.214
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 307
Temperature: 1.028571
Total energy: -323.066838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.066838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.298445 (E_RNA)
where:
Base-Base interactions energy: -234.630
where: short stacking energy: -95.213
Base-Backbone interact. energy: -0.390
local terms energy: -88.278340
where:
bonds (distance) C4'-P energy: -13.981
bonds (distance) P-C4' energy: -16.751
flat angles C4'-P-C4' energy: -18.261
flat angles P-C4'-P energy: -14.784
tors. eta vs tors. theta energy: -24.502
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 307
Temperature: 1.092857
Total energy: -323.497765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.497765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.589310 (E_RNA)
where:
Base-Base interactions energy: -235.347
where: short stacking energy: -94.455
Base-Backbone interact. energy: -0.567
local terms energy: -87.675966
where:
bonds (distance) C4'-P energy: -20.324
bonds (distance) P-C4' energy: -18.290
flat angles C4'-P-C4' energy: -16.702
flat angles P-C4'-P energy: -12.269
tors. eta vs tors. theta energy: -20.092
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 307
Temperature: 1.157143
Total energy: -293.274462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.274462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.282663 (E_RNA)
where:
Base-Base interactions energy: -215.695
where: short stacking energy: -83.157
Base-Backbone interact. energy: 1.840
local terms energy: -79.428010
where:
bonds (distance) C4'-P energy: -13.620
bonds (distance) P-C4' energy: -19.092
flat angles C4'-P-C4' energy: -14.777
flat angles P-C4'-P energy: -12.328
tors. eta vs tors. theta energy: -19.611
Dist. restrs. and SS energy: 0.008 (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: 2
=====================================
Write number: 307
Temperature: 1.221429
Total energy: -253.128428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.128428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.177888 (E_RNA)
where:
Base-Base interactions energy: -180.049
where: short stacking energy: -67.169
Base-Backbone interact. energy: 3.078
local terms energy: -76.207025
where:
bonds (distance) C4'-P energy: -15.038
bonds (distance) P-C4' energy: -15.548
flat angles C4'-P-C4' energy: -20.011
flat angles P-C4'-P energy: -12.348
tors. eta vs tors. theta energy: -13.262
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 307
Temperature: 1.285714
Total energy: -239.444896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.444896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.609212 (E_RNA)
where:
Base-Base interactions energy: -169.170
where: short stacking energy: -74.380
Base-Backbone interact. energy: -0.813
local terms energy: -79.626805
where:
bonds (distance) C4'-P energy: -18.116
bonds (distance) P-C4' energy: -14.102
flat angles C4'-P-C4' energy: -17.491
flat angles P-C4'-P energy: -7.828
tors. eta vs tors. theta energy: -22.089
Dist. restrs. and SS energy: 10.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -196.921040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.921040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.759384 (E_RNA)
where:
Base-Base interactions energy: -133.315
where: short stacking energy: -59.729
Base-Backbone interact. energy: -0.709
local terms energy: -69.735807
where:
bonds (distance) C4'-P energy: -16.479
bonds (distance) P-C4' energy: -13.240
flat angles C4'-P-C4' energy: -16.079
flat angles P-C4'-P energy: -14.434
tors. eta vs tors. theta energy: -9.504
Dist. restrs. and SS energy: 6.838 (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: 5
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -327.831245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.831245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.064717 (E_RNA)
where:
Base-Base interactions energy: -239.157
where: short stacking energy: -93.165
Base-Backbone interact. energy: 1.090
local terms energy: -89.996945
where:
bonds (distance) C4'-P energy: -15.553
bonds (distance) P-C4' energy: -16.813
flat angles C4'-P-C4' energy: -23.318
flat angles P-C4'-P energy: -13.404
tors. eta vs tors. theta energy: -20.908
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 308
Temperature: 0.964286
Total energy: -352.607280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.607280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.607280 (E_RNA)
where:
Base-Base interactions energy: -253.409
where: short stacking energy: -98.096
Base-Backbone interact. energy: -0.958
local terms energy: -98.240261
where:
bonds (distance) C4'-P energy: -18.085
bonds (distance) P-C4' energy: -18.182
flat angles C4'-P-C4' energy: -22.721
flat angles P-C4'-P energy: -14.190
tors. eta vs tors. theta energy: -25.062
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 308
Temperature: 1.028571
Total energy: -333.130571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.130571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.167645 (E_RNA)
where:
Base-Base interactions energy: -234.717
where: short stacking energy: -97.074
Base-Backbone interact. energy: -0.858
local terms energy: -97.593030
where:
bonds (distance) C4'-P energy: -17.281
bonds (distance) P-C4' energy: -20.355
flat angles C4'-P-C4' energy: -20.470
flat angles P-C4'-P energy: -14.817
tors. eta vs tors. theta energy: -24.671
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 308
Temperature: 1.092857
Total energy: -316.410885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.410885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.440757 (E_RNA)
where:
Base-Base interactions energy: -233.721
where: short stacking energy: -94.064
Base-Backbone interact. energy: 1.341
local terms energy: -84.060317
where:
bonds (distance) C4'-P energy: -12.573
bonds (distance) P-C4' energy: -21.516
flat angles C4'-P-C4' energy: -18.427
flat angles P-C4'-P energy: -8.382
tors. eta vs tors. theta energy: -23.162
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 308
Temperature: 1.157143
Total energy: -299.443676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.443676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.608675 (E_RNA)
where:
Base-Base interactions energy: -212.092
where: short stacking energy: -85.376
Base-Backbone interact. energy: -0.903
local terms energy: -86.613667
where:
bonds (distance) C4'-P energy: -18.552
bonds (distance) P-C4' energy: -17.128
flat angles C4'-P-C4' energy: -16.658
flat angles P-C4'-P energy: -12.762
tors. eta vs tors. theta energy: -21.514
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 308
Temperature: 1.221429
Total energy: -255.299395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.299395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.337190 (E_RNA)
where:
Base-Base interactions energy: -185.552
where: short stacking energy: -71.545
Base-Backbone interact. energy: 3.316
local terms energy: -73.100614
where:
bonds (distance) C4'-P energy: -15.606
bonds (distance) P-C4' energy: -20.553
flat angles C4'-P-C4' energy: -9.078
flat angles P-C4'-P energy: -10.894
tors. eta vs tors. theta energy: -16.969
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 308
Temperature: 1.285714
Total energy: -267.856662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.856662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.506808 (E_RNA)
where:
Base-Base interactions energy: -200.354
where: short stacking energy: -83.642
Base-Backbone interact. energy: -0.683
local terms energy: -74.470587
where:
bonds (distance) C4'-P energy: -12.769
bonds (distance) P-C4' energy: -15.503
flat angles C4'-P-C4' energy: -16.250
flat angles P-C4'-P energy: -8.228
tors. eta vs tors. theta energy: -21.721
Dist. restrs. and SS energy: 7.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -203.584713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.584713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.744409 (E_RNA)
where:
Base-Base interactions energy: -140.000
where: short stacking energy: -60.355
Base-Backbone interact. energy: 3.527
local terms energy: -74.271560
where:
bonds (distance) C4'-P energy: -14.206
bonds (distance) P-C4' energy: -15.561
flat angles C4'-P-C4' energy: -15.487
flat angles P-C4'-P energy: -12.969
tors. eta vs tors. theta energy: -16.049
Dist. restrs. and SS energy: 7.160 (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: 5
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -338.263516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.263516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.264076 (E_RNA)
where:
Base-Base interactions energy: -246.497
where: short stacking energy: -95.367
Base-Backbone interact. energy: 0.596
local terms energy: -92.363605
where:
bonds (distance) C4'-P energy: -19.400
bonds (distance) P-C4' energy: -16.085
flat angles C4'-P-C4' energy: -21.278
flat angles P-C4'-P energy: -15.335
tors. eta vs tors. theta energy: -20.265
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 309
Temperature: 0.964286
Total energy: -338.751736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.751736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.061748 (E_RNA)
where:
Base-Base interactions energy: -239.861
where: short stacking energy: -98.879
Base-Backbone interact. energy: -1.656
local terms energy: -97.544655
where:
bonds (distance) C4'-P energy: -13.787
bonds (distance) P-C4' energy: -20.651
flat angles C4'-P-C4' energy: -24.136
flat angles P-C4'-P energy: -14.714
tors. eta vs tors. theta energy: -24.256
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 309
Temperature: 1.028571
Total energy: -319.199636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.199636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.369349 (E_RNA)
where:
Base-Base interactions energy: -223.110
where: short stacking energy: -84.292
Base-Backbone interact. energy: -0.685
local terms energy: -95.574362
where:
bonds (distance) C4'-P energy: -22.241
bonds (distance) P-C4' energy: -20.886
flat angles C4'-P-C4' energy: -17.733
flat angles P-C4'-P energy: -12.091
tors. eta vs tors. theta energy: -22.623
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 309
Temperature: 1.092857
Total energy: -314.911936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.911936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.945945 (E_RNA)
where:
Base-Base interactions energy: -224.283
where: short stacking energy: -85.019
Base-Backbone interact. energy: -0.761
local terms energy: -89.902001
where:
bonds (distance) C4'-P energy: -15.692
bonds (distance) P-C4' energy: -20.440
flat angles C4'-P-C4' energy: -17.784
flat angles P-C4'-P energy: -12.773
tors. eta vs tors. theta energy: -23.214
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 309
Temperature: 1.157143
Total energy: -290.476913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.476913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.613982 (E_RNA)
where:
Base-Base interactions energy: -201.371
where: short stacking energy: -81.529
Base-Backbone interact. energy: -0.970
local terms energy: -88.273037
where:
bonds (distance) C4'-P energy: -17.269
bonds (distance) P-C4' energy: -17.698
flat angles C4'-P-C4' energy: -18.310
flat angles P-C4'-P energy: -12.479
tors. eta vs tors. theta energy: -22.516
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 309
Temperature: 1.221429
Total energy: -272.111689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.111689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.596822 (E_RNA)
where:
Base-Base interactions energy: -196.972
where: short stacking energy: -83.819
Base-Backbone interact. energy: 0.691
local terms energy: -83.314869
where:
bonds (distance) C4'-P energy: -19.426
bonds (distance) P-C4' energy: -17.086
flat angles C4'-P-C4' energy: -15.221
flat angles P-C4'-P energy: -5.724
tors. eta vs tors. theta energy: -25.858
Dist. restrs. and SS energy: 7.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 309
Temperature: 1.285714
Total energy: -233.137876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.137876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.161217 (E_RNA)
where:
Base-Base interactions energy: -165.992
where: short stacking energy: -62.529
Base-Backbone interact. energy: 0.697
local terms energy: -67.866980
where:
bonds (distance) C4'-P energy: -8.954
bonds (distance) P-C4' energy: -15.385
flat angles C4'-P-C4' energy: -16.881
flat angles P-C4'-P energy: -11.325
tors. eta vs tors. theta energy: -15.322
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -210.679635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.679635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.722329 (E_RNA)
where:
Base-Base interactions energy: -149.874
where: short stacking energy: -58.087
Base-Backbone interact. energy: -0.496
local terms energy: -67.352197
where:
bonds (distance) C4'-P energy: -16.555
bonds (distance) P-C4' energy: -18.211
flat angles C4'-P-C4' energy: -16.528
flat angles P-C4'-P energy: -5.871
tors. eta vs tors. theta energy: -10.187
Dist. restrs. and SS energy: 7.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -338.543881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.543881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.644905 (E_RNA)
where:
Base-Base interactions energy: -240.935
where: short stacking energy: -93.399
Base-Backbone interact. energy: -0.405
local terms energy: -97.304435
where:
bonds (distance) C4'-P energy: -21.119
bonds (distance) P-C4' energy: -16.535
flat angles C4'-P-C4' energy: -22.615
flat angles P-C4'-P energy: -11.853
tors. eta vs tors. theta energy: -25.183
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 310
Temperature: 0.964286
Total energy: -324.657746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.657746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.895522 (E_RNA)
where:
Base-Base interactions energy: -232.902
where: short stacking energy: -87.219
Base-Backbone interact. energy: 1.236
local terms energy: -93.229182
where:
bonds (distance) C4'-P energy: -17.786
bonds (distance) P-C4' energy: -19.202
flat angles C4'-P-C4' energy: -18.147
flat angles P-C4'-P energy: -17.043
tors. eta vs tors. theta energy: -21.051
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 310
Temperature: 1.028571
Total energy: -330.145419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.145419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.166265 (E_RNA)
where:
Base-Base interactions energy: -230.301
where: short stacking energy: -94.801
Base-Backbone interact. energy: -0.753
local terms energy: -99.111835
where:
bonds (distance) C4'-P energy: -20.117
bonds (distance) P-C4' energy: -16.777
flat angles C4'-P-C4' energy: -19.816
flat angles P-C4'-P energy: -15.448
tors. eta vs tors. theta energy: -26.953
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 310
Temperature: 1.092857
Total energy: -321.563663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.563663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.644593 (E_RNA)
where:
Base-Base interactions energy: -220.324
where: short stacking energy: -90.094
Base-Backbone interact. energy: -1.235
local terms energy: -100.085019
where:
bonds (distance) C4'-P energy: -21.026
bonds (distance) P-C4' energy: -20.463
flat angles C4'-P-C4' energy: -19.121
flat angles P-C4'-P energy: -15.312
tors. eta vs tors. theta energy: -24.164
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 310
Temperature: 1.157143
Total energy: -300.383940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.383940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.562912 (E_RNA)
where:
Base-Base interactions energy: -206.323
where: short stacking energy: -79.402
Base-Backbone interact. energy: -0.485
local terms energy: -93.754771
where:
bonds (distance) C4'-P energy: -21.521
bonds (distance) P-C4' energy: -18.410
flat angles C4'-P-C4' energy: -17.588
flat angles P-C4'-P energy: -17.001
tors. eta vs tors. theta energy: -19.235
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 310
Temperature: 1.221429
Total energy: -283.336960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.336960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.398402 (E_RNA)
where:
Base-Base interactions energy: -201.476
where: short stacking energy: -79.124
Base-Backbone interact. energy: -1.039
local terms energy: -85.882987
where:
bonds (distance) C4'-P energy: -16.916
bonds (distance) P-C4' energy: -21.333
flat angles C4'-P-C4' energy: -16.954
flat angles P-C4'-P energy: -9.792
tors. eta vs tors. theta energy: -20.887
Dist. restrs. and SS energy: 5.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 310
Temperature: 1.285714
Total energy: -245.596874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.596874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.710497 (E_RNA)
where:
Base-Base interactions energy: -182.897
where: short stacking energy: -68.920
Base-Backbone interact. energy: -0.121
local terms energy: -62.692016
where:
bonds (distance) C4'-P energy: -11.947
bonds (distance) P-C4' energy: -15.550
flat angles C4'-P-C4' energy: -15.606
flat angles P-C4'-P energy: -9.634
tors. eta vs tors. theta energy: -9.954
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -236.402186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.402186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.078347 (E_RNA)
where:
Base-Base interactions energy: -170.747
where: short stacking energy: -59.996
Base-Backbone interact. energy: 2.615
local terms energy: -68.946398
where:
bonds (distance) C4'-P energy: -12.098
bonds (distance) P-C4' energy: -16.273
flat angles C4'-P-C4' energy: -16.258
flat angles P-C4'-P energy: -11.032
tors. eta vs tors. theta energy: -13.286
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -334.600348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.600348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.654427 (E_RNA)
where:
Base-Base interactions energy: -244.303
where: short stacking energy: -96.327
Base-Backbone interact. energy: -0.560
local terms energy: -89.792043
where:
bonds (distance) C4'-P energy: -20.396
bonds (distance) P-C4' energy: -16.432
flat angles C4'-P-C4' energy: -20.520
flat angles P-C4'-P energy: -8.455
tors. eta vs tors. theta energy: -23.990
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 311
Temperature: 0.964286
Total energy: -329.656288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.656288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.662875 (E_RNA)
where:
Base-Base interactions energy: -239.014
where: short stacking energy: -92.069
Base-Backbone interact. energy: -0.436
local terms energy: -90.212839
where:
bonds (distance) C4'-P energy: -16.694
bonds (distance) P-C4' energy: -17.479
flat angles C4'-P-C4' energy: -19.404
flat angles P-C4'-P energy: -15.295
tors. eta vs tors. theta energy: -21.340
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 311
Temperature: 1.028571
Total energy: -313.241906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.241906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.591633 (E_RNA)
where:
Base-Base interactions energy: -220.018
where: short stacking energy: -83.826
Base-Backbone interact. energy: 0.055
local terms energy: -93.628954
where:
bonds (distance) C4'-P energy: -18.913
bonds (distance) P-C4' energy: -18.148
flat angles C4'-P-C4' energy: -17.342
flat angles P-C4'-P energy: -16.750
tors. eta vs tors. theta energy: -22.476
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 311
Temperature: 1.092857
Total energy: -307.084809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.084809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.167146 (E_RNA)
where:
Base-Base interactions energy: -223.337
where: short stacking energy: -89.232
Base-Backbone interact. energy: -0.752
local terms energy: -83.077756
where:
bonds (distance) C4'-P energy: -15.064
bonds (distance) P-C4' energy: -17.769
flat angles C4'-P-C4' energy: -15.939
flat angles P-C4'-P energy: -12.485
tors. eta vs tors. theta energy: -21.821
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 311
Temperature: 1.157143
Total energy: -301.929817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.929817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.965147 (E_RNA)
where:
Base-Base interactions energy: -207.899
where: short stacking energy: -80.260
Base-Backbone interact. energy: -1.147
local terms energy: -92.918736
where:
bonds (distance) C4'-P energy: -17.836
bonds (distance) P-C4' energy: -20.396
flat angles C4'-P-C4' energy: -18.679
flat angles P-C4'-P energy: -18.739
tors. eta vs tors. theta energy: -17.269
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 311
Temperature: 1.221429
Total energy: -275.350529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.350529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.301581 (E_RNA)
where:
Base-Base interactions energy: -195.070
where: short stacking energy: -88.291
Base-Backbone interact. energy: -0.363
local terms energy: -88.868440
where:
bonds (distance) C4'-P energy: -10.765
bonds (distance) P-C4' energy: -16.843
flat angles C4'-P-C4' energy: -21.504
flat angles P-C4'-P energy: -14.181
tors. eta vs tors. theta energy: -25.575
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: 7, replica: 2
=====================================
Write number: 311
Temperature: 1.285714
Total energy: -268.328265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.328265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.397756 (E_RNA)
where:
Base-Base interactions energy: -191.619
where: short stacking energy: -70.697
Base-Backbone interact. energy: 1.935
local terms energy: -78.713160
where:
bonds (distance) C4'-P energy: -21.376
bonds (distance) P-C4' energy: -14.600
flat angles C4'-P-C4' energy: -14.780
flat angles P-C4'-P energy: -12.487
tors. eta vs tors. theta energy: -15.471
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -227.147691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.147691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.121576 (E_RNA)
where:
Base-Base interactions energy: -163.344
where: short stacking energy: -57.860
Base-Backbone interact. energy: -0.361
local terms energy: -64.416641
where:
bonds (distance) C4'-P energy: -10.127
bonds (distance) P-C4' energy: -17.635
flat angles C4'-P-C4' energy: -10.215
flat angles P-C4'-P energy: -12.192
tors. eta vs tors. theta energy: -14.247
Dist. restrs. and SS energy: 0.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -345.825080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.825080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.850668 (E_RNA)
where:
Base-Base interactions energy: -247.138
where: short stacking energy: -95.568
Base-Backbone interact. energy: -0.292
local terms energy: -98.421324
where:
bonds (distance) C4'-P energy: -15.927
bonds (distance) P-C4' energy: -18.090
flat angles C4'-P-C4' energy: -23.149
flat angles P-C4'-P energy: -17.696
tors. eta vs tors. theta energy: -23.560
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 312
Temperature: 0.964286
Total energy: -335.401739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.401739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.521689 (E_RNA)
where:
Base-Base interactions energy: -238.375
where: short stacking energy: -99.523
Base-Backbone interact. energy: -0.790
local terms energy: -96.356537
where:
bonds (distance) C4'-P energy: -13.575
bonds (distance) P-C4' energy: -18.264
flat angles C4'-P-C4' energy: -21.131
flat angles P-C4'-P energy: -15.096
tors. eta vs tors. theta energy: -28.290
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 312
Temperature: 1.028571
Total energy: -304.516825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.516825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.625354 (E_RNA)
where:
Base-Base interactions energy: -223.278
where: short stacking energy: -82.522
Base-Backbone interact. energy: -0.418
local terms energy: -80.930056
where:
bonds (distance) C4'-P energy: -13.440
bonds (distance) P-C4' energy: -11.870
flat angles C4'-P-C4' energy: -19.755
flat angles P-C4'-P energy: -13.711
tors. eta vs tors. theta energy: -22.154
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 312
Temperature: 1.092857
Total energy: -305.394431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.394431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.406963 (E_RNA)
where:
Base-Base interactions energy: -218.729
where: short stacking energy: -80.954
Base-Backbone interact. energy: 0.337
local terms energy: -87.015082
where:
bonds (distance) C4'-P energy: -18.674
bonds (distance) P-C4' energy: -17.909
flat angles C4'-P-C4' energy: -16.341
flat angles P-C4'-P energy: -11.668
tors. eta vs tors. theta energy: -22.422
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 312
Temperature: 1.157143
Total energy: -280.599673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.599673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.837383 (E_RNA)
where:
Base-Base interactions energy: -202.976
where: short stacking energy: -87.627
Base-Backbone interact. energy: -1.486
local terms energy: -83.375790
where:
bonds (distance) C4'-P energy: -15.769
bonds (distance) P-C4' energy: -13.265
flat angles C4'-P-C4' energy: -19.021
flat angles P-C4'-P energy: -10.269
tors. eta vs tors. theta energy: -25.051
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: 6, replica: 4
=====================================
Write number: 312
Temperature: 1.221429
Total energy: -291.670732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.670732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.184597 (E_RNA)
where:
Base-Base interactions energy: -215.069
where: short stacking energy: -78.765
Base-Backbone interact. energy: -0.510
local terms energy: -76.604910
where:
bonds (distance) C4'-P energy: -21.421
bonds (distance) P-C4' energy: -16.160
flat angles C4'-P-C4' energy: -13.267
flat angles P-C4'-P energy: -9.524
tors. eta vs tors. theta energy: -16.233
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 312
Temperature: 1.285714
Total energy: -258.068877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.068877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.379384 (E_RNA)
where:
Base-Base interactions energy: -185.259
where: short stacking energy: -69.492
Base-Backbone interact. energy: 1.552
local terms energy: -74.673131
where:
bonds (distance) C4'-P energy: -20.325
bonds (distance) P-C4' energy: -16.191
flat angles C4'-P-C4' energy: -16.715
flat angles P-C4'-P energy: -10.492
tors. eta vs tors. theta energy: -10.950
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 312
Temperature: 1.350000
Total energy: -219.009871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.009871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.429462 (E_RNA)
where:
Base-Base interactions energy: -156.068
where: short stacking energy: -63.719
Base-Backbone interact. energy: 0.560
local terms energy: -64.921421
where:
bonds (distance) C4'-P energy: -12.144
bonds (distance) P-C4' energy: -19.153
flat angles C4'-P-C4' energy: -11.038
flat angles P-C4'-P energy: -11.034
tors. eta vs tors. theta energy: -11.553
Dist. restrs. and SS energy: 1.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -342.371607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.371607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.428208 (E_RNA)
where:
Base-Base interactions energy: -242.577
where: short stacking energy: -98.781
Base-Backbone interact. energy: -0.845
local terms energy: -99.005990
where:
bonds (distance) C4'-P energy: -19.057
bonds (distance) P-C4' energy: -17.003
flat angles C4'-P-C4' energy: -22.065
flat angles P-C4'-P energy: -17.426
tors. eta vs tors. theta energy: -23.455
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 313
Temperature: 0.964286
Total energy: -324.061856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.061856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.128453 (E_RNA)
where:
Base-Base interactions energy: -226.921
where: short stacking energy: -92.912
Base-Backbone interact. energy: 2.766
local terms energy: -99.972830
where:
bonds (distance) C4'-P energy: -19.153
bonds (distance) P-C4' energy: -22.430
flat angles C4'-P-C4' energy: -19.532
flat angles P-C4'-P energy: -15.146
tors. eta vs tors. theta energy: -23.712
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 313
Temperature: 1.028571
Total energy: -329.798857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.798857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.881484 (E_RNA)
where:
Base-Base interactions energy: -236.499
where: short stacking energy: -93.746
Base-Backbone interact. energy: 0.650
local terms energy: -94.032620
where:
bonds (distance) C4'-P energy: -17.875
bonds (distance) P-C4' energy: -17.560
flat angles C4'-P-C4' energy: -20.476
flat angles P-C4'-P energy: -12.920
tors. eta vs tors. theta energy: -25.201
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 313
Temperature: 1.092857
Total energy: -314.626968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.626968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.645518 (E_RNA)
where:
Base-Base interactions energy: -223.552
where: short stacking energy: -77.566
Base-Backbone interact. energy: -0.109
local terms energy: -90.984938
where:
bonds (distance) C4'-P energy: -17.981
bonds (distance) P-C4' energy: -18.139
flat angles C4'-P-C4' energy: -21.642
flat angles P-C4'-P energy: -14.752
tors. eta vs tors. theta energy: -18.470
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 313
Temperature: 1.157143
Total energy: -289.944506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.944506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.214805 (E_RNA)
where:
Base-Base interactions energy: -215.487
where: short stacking energy: -88.182
Base-Backbone interact. energy: -1.658
local terms energy: -81.069809
where:
bonds (distance) C4'-P energy: -20.015
bonds (distance) P-C4' energy: -16.727
flat angles C4'-P-C4' energy: -9.253
flat angles P-C4'-P energy: -10.631
tors. eta vs tors. theta energy: -24.443
Dist. restrs. and SS energy: 8.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 313
Temperature: 1.221429
Total energy: -264.714887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.714887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.940288 (E_RNA)
where:
Base-Base interactions energy: -181.151
where: short stacking energy: -61.706
Base-Backbone interact. energy: -0.146
local terms energy: -83.642472
where:
bonds (distance) C4'-P energy: -16.876
bonds (distance) P-C4' energy: -16.583
flat angles C4'-P-C4' energy: -18.623
flat angles P-C4'-P energy: -16.451
tors. eta vs tors. theta energy: -15.110
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 313
Temperature: 1.285714
Total energy: -287.306474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.306474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.471237 (E_RNA)
where:
Base-Base interactions energy: -209.745
where: short stacking energy: -79.244
Base-Backbone interact. energy: -0.535
local terms energy: -77.190614
where:
bonds (distance) C4'-P energy: -10.906
bonds (distance) P-C4' energy: -17.233
flat angles C4'-P-C4' energy: -18.248
flat angles P-C4'-P energy: -9.937
tors. eta vs tors. theta energy: -20.867
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -219.885569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.885569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.005430 (E_RNA)
where:
Base-Base interactions energy: -158.557
where: short stacking energy: -64.624
Base-Backbone interact. energy: -0.048
local terms energy: -63.400248
where:
bonds (distance) C4'-P energy: -9.884
bonds (distance) P-C4' energy: -18.944
flat angles C4'-P-C4' energy: -15.268
flat angles P-C4'-P energy: -5.569
tors. eta vs tors. theta energy: -13.735
Dist. restrs. and SS energy: 2.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -341.040784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.040784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.073645 (E_RNA)
where:
Base-Base interactions energy: -238.814
where: short stacking energy: -93.098
Base-Backbone interact. energy: -0.668
local terms energy: -101.591820
where:
bonds (distance) C4'-P energy: -21.770
bonds (distance) P-C4' energy: -21.545
flat angles C4'-P-C4' energy: -18.731
flat angles P-C4'-P energy: -14.946
tors. eta vs tors. theta energy: -24.600
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 314
Temperature: 0.964286
Total energy: -330.269094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.269094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.322147 (E_RNA)
where:
Base-Base interactions energy: -231.425
where: short stacking energy: -89.386
Base-Backbone interact. energy: -0.682
local terms energy: -98.214907
where:
bonds (distance) C4'-P energy: -21.074
bonds (distance) P-C4' energy: -21.092
flat angles C4'-P-C4' energy: -23.568
flat angles P-C4'-P energy: -11.788
tors. eta vs tors. theta energy: -20.693
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 314
Temperature: 1.028571
Total energy: -319.382952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.382952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.509041 (E_RNA)
where:
Base-Base interactions energy: -225.324
where: short stacking energy: -92.129
Base-Backbone interact. energy: 0.056
local terms energy: -94.241292
where:
bonds (distance) C4'-P energy: -15.613
bonds (distance) P-C4' energy: -21.535
flat angles C4'-P-C4' energy: -20.705
flat angles P-C4'-P energy: -14.696
tors. eta vs tors. theta energy: -21.692
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 314
Temperature: 1.092857
Total energy: -310.944386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.944386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.110244 (E_RNA)
where:
Base-Base interactions energy: -231.074
where: short stacking energy: -96.688
Base-Backbone interact. energy: -0.873
local terms energy: -79.162648
where:
bonds (distance) C4'-P energy: -19.119
bonds (distance) P-C4' energy: -9.164
flat angles C4'-P-C4' energy: -15.691
flat angles P-C4'-P energy: -12.558
tors. eta vs tors. theta energy: -22.631
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 314
Temperature: 1.157143
Total energy: -289.682398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.682398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.904561 (E_RNA)
where:
Base-Base interactions energy: -219.063
where: short stacking energy: -87.471
Base-Backbone interact. energy: 1.680
local terms energy: -80.521184
where:
bonds (distance) C4'-P energy: -15.187
bonds (distance) P-C4' energy: -13.255
flat angles C4'-P-C4' energy: -17.191
flat angles P-C4'-P energy: -10.070
tors. eta vs tors. theta energy: -24.818
Dist. restrs. and SS energy: 8.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 314
Temperature: 1.221429
Total energy: -263.339929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.339929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.661279 (E_RNA)
where:
Base-Base interactions energy: -191.655
where: short stacking energy: -71.802
Base-Backbone interact. energy: -0.670
local terms energy: -71.336513
where:
bonds (distance) C4'-P energy: -13.062
bonds (distance) P-C4' energy: -17.514
flat angles C4'-P-C4' energy: -17.276
flat angles P-C4'-P energy: -11.141
tors. eta vs tors. theta energy: -12.344
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 314
Temperature: 1.285714
Total energy: -246.360758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.360758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.133530 (E_RNA)
where:
Base-Base interactions energy: -171.643
where: short stacking energy: -55.563
Base-Backbone interact. energy: -0.455
local terms energy: -75.035388
where:
bonds (distance) C4'-P energy: -8.293
bonds (distance) P-C4' energy: -19.339
flat angles C4'-P-C4' energy: -17.387
flat angles P-C4'-P energy: -8.813
tors. eta vs tors. theta energy: -21.204
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 314
Temperature: 1.350000
Total energy: -275.131267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.131267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.137321 (E_RNA)
where:
Base-Base interactions energy: -197.518
where: short stacking energy: -67.098
Base-Backbone interact. energy: -0.404
local terms energy: -77.214516
where:
bonds (distance) C4'-P energy: -16.401
bonds (distance) P-C4' energy: -18.375
flat angles C4'-P-C4' energy: -16.558
flat angles P-C4'-P energy: -7.355
tors. eta vs tors. theta energy: -18.526
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -331.402376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.402376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.563012 (E_RNA)
where:
Base-Base interactions energy: -239.314
where: short stacking energy: -92.495
Base-Backbone interact. energy: -0.613
local terms energy: -91.636454
where:
bonds (distance) C4'-P energy: -13.551
bonds (distance) P-C4' energy: -19.914
flat angles C4'-P-C4' energy: -18.779
flat angles P-C4'-P energy: -14.446
tors. eta vs tors. theta energy: -24.946
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 315
Temperature: 0.964286
Total energy: -338.238243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.238243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.241953 (E_RNA)
where:
Base-Base interactions energy: -244.371
where: short stacking energy: -88.220
Base-Backbone interact. energy: 3.860
local terms energy: -97.730727
where:
bonds (distance) C4'-P energy: -13.526
bonds (distance) P-C4' energy: -19.163
flat angles C4'-P-C4' energy: -20.884
flat angles P-C4'-P energy: -17.743
tors. eta vs tors. theta energy: -26.416
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 315
Temperature: 1.028571
Total energy: -322.184689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.184689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.277510 (E_RNA)
where:
Base-Base interactions energy: -236.028
where: short stacking energy: -96.995
Base-Backbone interact. energy: -0.407
local terms energy: -85.842131
where:
bonds (distance) C4'-P energy: -10.918
bonds (distance) P-C4' energy: -20.139
flat angles C4'-P-C4' energy: -18.273
flat angles P-C4'-P energy: -11.683
tors. eta vs tors. theta energy: -24.830
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 315
Temperature: 1.092857
Total energy: -293.648955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.648955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.764727 (E_RNA)
where:
Base-Base interactions energy: -210.708
where: short stacking energy: -86.568
Base-Backbone interact. energy: -0.616
local terms energy: -87.441161
where:
bonds (distance) C4'-P energy: -14.749
bonds (distance) P-C4' energy: -17.958
flat angles C4'-P-C4' energy: -19.682
flat angles P-C4'-P energy: -8.571
tors. eta vs tors. theta energy: -26.482
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: 5, replica: 6
=====================================
Write number: 315
Temperature: 1.157143
Total energy: -290.729323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.729323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.819874 (E_RNA)
where:
Base-Base interactions energy: -212.143
where: short stacking energy: -88.853
Base-Backbone interact. energy: -0.270
local terms energy: -78.407185
where:
bonds (distance) C4'-P energy: -14.248
bonds (distance) P-C4' energy: -14.350
flat angles C4'-P-C4' energy: -19.555
flat angles P-C4'-P energy: -10.329
tors. eta vs tors. theta energy: -19.926
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 315
Temperature: 1.221429
Total energy: -244.801992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.801992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.368306 (E_RNA)
where:
Base-Base interactions energy: -164.133
where: short stacking energy: -64.648
Base-Backbone interact. energy: -0.744
local terms energy: -81.491236
where:
bonds (distance) C4'-P energy: -14.250
bonds (distance) P-C4' energy: -18.224
flat angles C4'-P-C4' energy: -20.824
flat angles P-C4'-P energy: -9.650
tors. eta vs tors. theta energy: -18.544
Dist. restrs. and SS energy: 1.566 (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: 315
Temperature: 1.285714
Total energy: -267.868830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.868830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.965678 (E_RNA)
where:
Base-Base interactions energy: -194.983
where: short stacking energy: -81.769
Base-Backbone interact. energy: 1.922
local terms energy: -74.904204
where:
bonds (distance) C4'-P energy: -18.112
bonds (distance) P-C4' energy: -15.689
flat angles C4'-P-C4' energy: -14.462
flat angles P-C4'-P energy: -13.184
tors. eta vs tors. theta energy: -13.457
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 315
Temperature: 1.350000
Total energy: -282.587171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.587171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.643294 (E_RNA)
where:
Base-Base interactions energy: -199.220
where: short stacking energy: -69.431
Base-Backbone interact. energy: -0.771
local terms energy: -82.652003
where:
bonds (distance) C4'-P energy: -18.285
bonds (distance) P-C4' energy: -18.303
flat angles C4'-P-C4' energy: -17.154
flat angles P-C4'-P energy: -10.370
tors. eta vs tors. theta energy: -18.540
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -342.077783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.077783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.175647 (E_RNA)
where:
Base-Base interactions energy: -244.127
where: short stacking energy: -92.405
Base-Backbone interact. energy: -0.097
local terms energy: -97.951773
where:
bonds (distance) C4'-P energy: -21.894
bonds (distance) P-C4' energy: -17.506
flat angles C4'-P-C4' energy: -17.076
flat angles P-C4'-P energy: -15.091
tors. eta vs tors. theta energy: -26.386
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 316
Temperature: 0.964286
Total energy: -322.527152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.527152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.936474 (E_RNA)
where:
Base-Base interactions energy: -232.912
where: short stacking energy: -86.727
Base-Backbone interact. energy: 0.087
local terms energy: -90.110928
where:
bonds (distance) C4'-P energy: -19.977
bonds (distance) P-C4' energy: -20.989
flat angles C4'-P-C4' energy: -19.990
flat angles P-C4'-P energy: -8.585
tors. eta vs tors. theta energy: -20.570
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 316
Temperature: 1.028571
Total energy: -324.071593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.071593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.163304 (E_RNA)
where:
Base-Base interactions energy: -233.153
where: short stacking energy: -93.265
Base-Backbone interact. energy: -0.512
local terms energy: -90.498175
where:
bonds (distance) C4'-P energy: -17.956
bonds (distance) P-C4' energy: -15.002
flat angles C4'-P-C4' energy: -19.358
flat angles P-C4'-P energy: -13.374
tors. eta vs tors. theta energy: -24.807
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 316
Temperature: 1.092857
Total energy: -295.379422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.379422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.765444 (E_RNA)
where:
Base-Base interactions energy: -217.441
where: short stacking energy: -85.894
Base-Backbone interact. energy: -1.210
local terms energy: -86.113975
where:
bonds (distance) C4'-P energy: -16.610
bonds (distance) P-C4' energy: -19.108
flat angles C4'-P-C4' energy: -19.411
flat angles P-C4'-P energy: -12.682
tors. eta vs tors. theta energy: -18.302
Dist. restrs. and SS energy: 9.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 316
Temperature: 1.157143
Total energy: -283.983269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.983269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.024278 (E_RNA)
where:
Base-Base interactions energy: -203.913
where: short stacking energy: -80.386
Base-Backbone interact. energy: -0.444
local terms energy: -79.667439
where:
bonds (distance) C4'-P energy: -9.110
bonds (distance) P-C4' energy: -20.688
flat angles C4'-P-C4' energy: -19.035
flat angles P-C4'-P energy: -13.441
tors. eta vs tors. theta energy: -17.394
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 316
Temperature: 1.221429
Total energy: -246.499183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.499183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.576776 (E_RNA)
where:
Base-Base interactions energy: -170.619
where: short stacking energy: -72.078
Base-Backbone interact. energy: -0.125
local terms energy: -77.832590
where:
bonds (distance) C4'-P energy: -12.209
bonds (distance) P-C4' energy: -15.889
flat angles C4'-P-C4' energy: -21.067
flat angles P-C4'-P energy: -11.950
tors. eta vs tors. theta energy: -16.717
Dist. restrs. and SS energy: 2.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 316
Temperature: 1.285714
Total energy: -302.569830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.569830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.757995 (E_RNA)
where:
Base-Base interactions energy: -222.006
where: short stacking energy: -91.171
Base-Backbone interact. energy: 1.561
local terms energy: -82.313291
where:
bonds (distance) C4'-P energy: -13.892
bonds (distance) P-C4' energy: -11.699
flat angles C4'-P-C4' energy: -19.664
flat angles P-C4'-P energy: -12.344
tors. eta vs tors. theta energy: -24.714
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -259.913582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.913582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.184754 (E_RNA)
where:
Base-Base interactions energy: -186.667
where: short stacking energy: -74.894
Base-Backbone interact. energy: 2.222
local terms energy: -75.739172
where:
bonds (distance) C4'-P energy: -7.970
bonds (distance) P-C4' energy: -21.454
flat angles C4'-P-C4' energy: -15.802
flat angles P-C4'-P energy: -12.429
tors. eta vs tors. theta energy: -18.084
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -342.139047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.139047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.139047 (E_RNA)
where:
Base-Base interactions energy: -247.297
where: short stacking energy: -99.580
Base-Backbone interact. energy: 0.376
local terms energy: -95.217962
where:
bonds (distance) C4'-P energy: -15.849
bonds (distance) P-C4' energy: -19.229
flat angles C4'-P-C4' energy: -20.741
flat angles P-C4'-P energy: -14.169
tors. eta vs tors. theta energy: -25.231
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 317
Temperature: 0.964286
Total energy: -321.562037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.562037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.626319 (E_RNA)
where:
Base-Base interactions energy: -225.951
where: short stacking energy: -88.328
Base-Backbone interact. energy: -0.466
local terms energy: -95.208432
where:
bonds (distance) C4'-P energy: -18.003
bonds (distance) P-C4' energy: -22.498
flat angles C4'-P-C4' energy: -17.513
flat angles P-C4'-P energy: -14.744
tors. eta vs tors. theta energy: -22.450
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 317
Temperature: 1.028571
Total energy: -309.057798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.057798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.221634 (E_RNA)
where:
Base-Base interactions energy: -226.888
where: short stacking energy: -88.598
Base-Backbone interact. energy: -0.987
local terms energy: -81.346165
where:
bonds (distance) C4'-P energy: -14.722
bonds (distance) P-C4' energy: -13.746
flat angles C4'-P-C4' energy: -20.932
flat angles P-C4'-P energy: -10.700
tors. eta vs tors. theta energy: -21.246
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 317
Temperature: 1.092857
Total energy: -283.883305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.883305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.783816 (E_RNA)
where:
Base-Base interactions energy: -200.761
where: short stacking energy: -89.738
Base-Backbone interact. energy: -1.062
local terms energy: -89.960841
where:
bonds (distance) C4'-P energy: -15.836
bonds (distance) P-C4' energy: -19.976
flat angles C4'-P-C4' energy: -18.266
flat angles P-C4'-P energy: -14.621
tors. eta vs tors. theta energy: -21.262
Dist. restrs. and SS energy: 7.901 (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: 6
=====================================
Write number: 317
Temperature: 1.157143
Total energy: -303.594386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.594386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.869458 (E_RNA)
where:
Base-Base interactions energy: -218.297
where: short stacking energy: -85.032
Base-Backbone interact. energy: -0.312
local terms energy: -85.260318
where:
bonds (distance) C4'-P energy: -20.143
bonds (distance) P-C4' energy: -12.913
flat angles C4'-P-C4' energy: -19.021
flat angles P-C4'-P energy: -12.626
tors. eta vs tors. theta energy: -20.557
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 317
Temperature: 1.221429
Total energy: -308.859715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.859715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.933149 (E_RNA)
where:
Base-Base interactions energy: -216.218
where: short stacking energy: -81.795
Base-Backbone interact. energy: 0.302
local terms energy: -93.017070
where:
bonds (distance) C4'-P energy: -17.870
bonds (distance) P-C4' energy: -17.248
flat angles C4'-P-C4' energy: -19.529
flat angles P-C4'-P energy: -13.531
tors. eta vs tors. theta energy: -24.838
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 317
Temperature: 1.285714
Total energy: -240.068993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.068993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.156480 (E_RNA)
where:
Base-Base interactions energy: -173.993
where: short stacking energy: -63.034
Base-Backbone interact. energy: 0.729
local terms energy: -67.891834
where:
bonds (distance) C4'-P energy: -10.748
bonds (distance) P-C4' energy: -12.090
flat angles C4'-P-C4' energy: -17.021
flat angles P-C4'-P energy: -13.506
tors. eta vs tors. theta energy: -14.526
Dist. restrs. and SS energy: 1.087 (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: 2
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -252.056173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.056173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.200250 (E_RNA)
where:
Base-Base interactions energy: -179.619
where: short stacking energy: -62.746
Base-Backbone interact. energy: -0.612
local terms energy: -71.968952
where:
bonds (distance) C4'-P energy: -17.720
bonds (distance) P-C4' energy: -15.833
flat angles C4'-P-C4' energy: -11.939
flat angles P-C4'-P energy: -13.130
tors. eta vs tors. theta energy: -13.346
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 318
Temperature: 0.900000
Total energy: -341.332512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.332512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.562723 (E_RNA)
where:
Base-Base interactions energy: -241.912
where: short stacking energy: -91.462
Base-Backbone interact. energy: -0.239
local terms energy: -99.411334
where:
bonds (distance) C4'-P energy: -17.653
bonds (distance) P-C4' energy: -20.489
flat angles C4'-P-C4' energy: -21.727
flat angles P-C4'-P energy: -16.073
tors. eta vs tors. theta energy: -23.469
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 318
Temperature: 0.964286
Total energy: -322.683748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.683748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.705925 (E_RNA)
where:
Base-Base interactions energy: -234.015
where: short stacking energy: -94.741
Base-Backbone interact. energy: -0.633
local terms energy: -88.057054
where:
bonds (distance) C4'-P energy: -15.961
bonds (distance) P-C4' energy: -16.233
flat angles C4'-P-C4' energy: -22.077
flat angles P-C4'-P energy: -10.726
tors. eta vs tors. theta energy: -23.060
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 318
Temperature: 1.028571
Total energy: -323.476945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.476945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.525530 (E_RNA)
where:
Base-Base interactions energy: -228.662
where: short stacking energy: -86.986
Base-Backbone interact. energy: -0.284
local terms energy: -94.579713
where:
bonds (distance) C4'-P energy: -18.321
bonds (distance) P-C4' energy: -15.532
flat angles C4'-P-C4' energy: -20.102
flat angles P-C4'-P energy: -15.698
tors. eta vs tors. theta energy: -24.927
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 318
Temperature: 1.092857
Total energy: -286.893634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.893634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.210574 (E_RNA)
where:
Base-Base interactions energy: -210.501
where: short stacking energy: -88.120
Base-Backbone interact. energy: -0.477
local terms energy: -85.232205
where:
bonds (distance) C4'-P energy: -18.007
bonds (distance) P-C4' energy: -18.284
flat angles C4'-P-C4' energy: -19.480
flat angles P-C4'-P energy: -8.161
tors. eta vs tors. theta energy: -21.301
Dist. restrs. and SS energy: 9.317 (S_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: 318
Temperature: 1.157143
Total energy: -306.365432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.365432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.386899 (E_RNA)
where:
Base-Base interactions energy: -229.200
where: short stacking energy: -89.099
Base-Backbone interact. energy: -0.268
local terms energy: -76.919186
where:
bonds (distance) C4'-P energy: -16.904
bonds (distance) P-C4' energy: -10.610
flat angles C4'-P-C4' energy: -20.922
flat angles P-C4'-P energy: -7.125
tors. eta vs tors. theta energy: -21.359
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 318
Temperature: 1.221429
Total energy: -303.215137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.215137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.551212 (E_RNA)
where:
Base-Base interactions energy: -226.057
where: short stacking energy: -88.650
Base-Backbone interact. energy: -0.441
local terms energy: -77.052833
where:
bonds (distance) C4'-P energy: -11.659
bonds (distance) P-C4' energy: -17.519
flat angles C4'-P-C4' energy: -12.953
flat angles P-C4'-P energy: -15.662
tors. eta vs tors. theta energy: -19.259
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 318
Temperature: 1.285714
Total energy: -265.453746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.453746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.507583 (E_RNA)
where:
Base-Base interactions energy: -186.557
where: short stacking energy: -66.778
Base-Backbone interact. energy: -0.571
local terms energy: -78.380402
where:
bonds (distance) C4'-P energy: -16.785
bonds (distance) P-C4' energy: -10.919
flat angles C4'-P-C4' energy: -21.207
flat angles P-C4'-P energy: -16.074
tors. eta vs tors. theta energy: -13.396
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 318
Temperature: 1.350000
Total energy: -223.640461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.640461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.456528 (E_RNA)
where:
Base-Base interactions energy: -158.633
where: short stacking energy: -61.372
Base-Backbone interact. energy: -0.377
local terms energy: -70.446900
where:
bonds (distance) C4'-P energy: -18.520
bonds (distance) P-C4' energy: -10.078
flat angles C4'-P-C4' energy: -18.222
flat angles P-C4'-P energy: -9.016
tors. eta vs tors. theta energy: -14.612
Dist. restrs. and SS energy: 5.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -337.458546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.458546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.504481 (E_RNA)
where:
Base-Base interactions energy: -245.435
where: short stacking energy: -94.961
Base-Backbone interact. energy: 0.592
local terms energy: -92.660935
where:
bonds (distance) C4'-P energy: -11.816
bonds (distance) P-C4' energy: -20.991
flat angles C4'-P-C4' energy: -20.441
flat angles P-C4'-P energy: -15.583
tors. eta vs tors. theta energy: -23.830
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 319
Temperature: 0.964286
Total energy: -329.830981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.830981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.146736 (E_RNA)
where:
Base-Base interactions energy: -237.306
where: short stacking energy: -92.567
Base-Backbone interact. energy: -0.682
local terms energy: -92.158733
where:
bonds (distance) C4'-P energy: -18.751
bonds (distance) P-C4' energy: -19.345
flat angles C4'-P-C4' energy: -16.595
flat angles P-C4'-P energy: -15.521
tors. eta vs tors. theta energy: -21.948
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 319
Temperature: 1.028571
Total energy: -331.154237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.154237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.228311 (E_RNA)
where:
Base-Base interactions energy: -239.850
where: short stacking energy: -97.993
Base-Backbone interact. energy: -1.108
local terms energy: -90.270327
where:
bonds (distance) C4'-P energy: -16.231
bonds (distance) P-C4' energy: -18.750
flat angles C4'-P-C4' energy: -20.646
flat angles P-C4'-P energy: -9.683
tors. eta vs tors. theta energy: -24.961
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 319
Temperature: 1.092857
Total energy: -320.962473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.962473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.039310 (E_RNA)
where:
Base-Base interactions energy: -231.697
where: short stacking energy: -92.162
Base-Backbone interact. energy: -0.428
local terms energy: -88.915192
where:
bonds (distance) C4'-P energy: -18.340
bonds (distance) P-C4' energy: -9.237
flat angles C4'-P-C4' energy: -22.051
flat angles P-C4'-P energy: -16.663
tors. eta vs tors. theta energy: -22.623
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 319
Temperature: 1.157143
Total energy: -296.366143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.366143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.244312 (E_RNA)
where:
Base-Base interactions energy: -209.275
where: short stacking energy: -80.288
Base-Backbone interact. energy: -1.192
local terms energy: -93.777659
where:
bonds (distance) C4'-P energy: -21.926
bonds (distance) P-C4' energy: -19.019
flat angles C4'-P-C4' energy: -15.822
flat angles P-C4'-P energy: -12.574
tors. eta vs tors. theta energy: -24.436
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: 6, replica: 6
=====================================
Write number: 319
Temperature: 1.221429
Total energy: -286.553429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.553429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.753868 (E_RNA)
where:
Base-Base interactions energy: -214.602
where: short stacking energy: -81.093
Base-Backbone interact. energy: -0.488
local terms energy: -71.664014
where:
bonds (distance) C4'-P energy: -11.101
bonds (distance) P-C4' energy: -15.111
flat angles C4'-P-C4' energy: -15.537
flat angles P-C4'-P energy: -12.353
tors. eta vs tors. theta energy: -17.562
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 319
Temperature: 1.285714
Total energy: -257.019605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.019605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.243534 (E_RNA)
where:
Base-Base interactions energy: -182.727
where: short stacking energy: -64.224
Base-Backbone interact. energy: 1.169
local terms energy: -75.685297
where:
bonds (distance) C4'-P energy: -15.116
bonds (distance) P-C4' energy: -15.209
flat angles C4'-P-C4' energy: -20.327
flat angles P-C4'-P energy: -12.851
tors. eta vs tors. theta energy: -12.183
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -210.221886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.221886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.908841 (E_RNA)
where:
Base-Base interactions energy: -137.732
where: short stacking energy: -51.555
Base-Backbone interact. energy: 1.127
local terms energy: -76.303501
where:
bonds (distance) C4'-P energy: -16.723
bonds (distance) P-C4' energy: -22.152
flat angles C4'-P-C4' energy: -18.270
flat angles P-C4'-P energy: -11.019
tors. eta vs tors. theta energy: -8.140
Dist. restrs. and SS energy: 2.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 320
Temperature: 0.900000
Total energy: -343.307635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.307635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.385947 (E_RNA)
where:
Base-Base interactions energy: -253.712
where: short stacking energy: -101.054
Base-Backbone interact. energy: 0.586
local terms energy: -90.259321
where:
bonds (distance) C4'-P energy: -17.827
bonds (distance) P-C4' energy: -15.264
flat angles C4'-P-C4' energy: -21.276
flat angles P-C4'-P energy: -12.323
tors. eta vs tors. theta energy: -23.569
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 320
Temperature: 0.964286
Total energy: -319.662181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.662181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.987175 (E_RNA)
where:
Base-Base interactions energy: -233.810
where: short stacking energy: -91.129
Base-Backbone interact. energy: -0.260
local terms energy: -85.916922
where:
bonds (distance) C4'-P energy: -14.040
bonds (distance) P-C4' energy: -18.367
flat angles C4'-P-C4' energy: -19.518
flat angles P-C4'-P energy: -13.127
tors. eta vs tors. theta energy: -20.866
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 320
Temperature: 1.028571
Total energy: -305.461216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.461216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.831640 (E_RNA)
where:
Base-Base interactions energy: -213.116
where: short stacking energy: -80.475
Base-Backbone interact. energy: -1.742
local terms energy: -90.973338
where:
bonds (distance) C4'-P energy: -18.072
bonds (distance) P-C4' energy: -22.103
flat angles C4'-P-C4' energy: -19.536
flat angles P-C4'-P energy: -13.010
tors. eta vs tors. theta energy: -18.253
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 320
Temperature: 1.092857
Total energy: -327.706213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.706213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.258421 (E_RNA)
where:
Base-Base interactions energy: -236.372
where: short stacking energy: -98.690
Base-Backbone interact. energy: -0.970
local terms energy: -90.916474
where:
bonds (distance) C4'-P energy: -17.438
bonds (distance) P-C4' energy: -14.971
flat angles C4'-P-C4' energy: -20.059
flat angles P-C4'-P energy: -13.334
tors. eta vs tors. theta energy: -25.115
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 320
Temperature: 1.157143
Total energy: -308.660691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.660691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.921665 (E_RNA)
where:
Base-Base interactions energy: -221.207
where: short stacking energy: -84.349
Base-Backbone interact. energy: 2.515
local terms energy: -90.229886
where:
bonds (distance) C4'-P energy: -12.281
bonds (distance) P-C4' energy: -16.761
flat angles C4'-P-C4' energy: -22.820
flat angles P-C4'-P energy: -15.532
tors. eta vs tors. theta energy: -22.836
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 320
Temperature: 1.221429
Total energy: -271.391027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.391027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.021699 (E_RNA)
where:
Base-Base interactions energy: -198.912
where: short stacking energy: -79.262
Base-Backbone interact. energy: -0.326
local terms energy: -80.783250
where:
bonds (distance) C4'-P energy: -18.432
bonds (distance) P-C4' energy: -12.320
flat angles C4'-P-C4' energy: -19.856
flat angles P-C4'-P energy: -9.725
tors. eta vs tors. theta energy: -20.451
Dist. restrs. and SS energy: 8.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 320
Temperature: 1.285714
Total energy: -255.231348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.231348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.424926 (E_RNA)
where:
Base-Base interactions energy: -181.169
where: short stacking energy: -63.113
Base-Backbone interact. energy: 1.275
local terms energy: -75.531024
where:
bonds (distance) C4'-P energy: -17.146
bonds (distance) P-C4' energy: -18.573
flat angles C4'-P-C4' energy: -12.608
flat angles P-C4'-P energy: -15.330
tors. eta vs tors. theta energy: -11.875
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -215.105215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.105215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.055188 (E_RNA)
where:
Base-Base interactions energy: -150.146
where: short stacking energy: -62.064
Base-Backbone interact. energy: 2.412
local terms energy: -70.320429
where:
bonds (distance) C4'-P energy: -11.254
bonds (distance) P-C4' energy: -16.380
flat angles C4'-P-C4' energy: -15.990
flat angles P-C4'-P energy: -11.222
tors. eta vs tors. theta energy: -15.474
Dist. restrs. and SS energy: 2.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 321
Temperature: 0.900000
Total energy: -344.084884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.084884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.302021 (E_RNA)
where:
Base-Base interactions energy: -252.025
where: short stacking energy: -98.555
Base-Backbone interact. energy: 0.897
local terms energy: -93.173748
where:
bonds (distance) C4'-P energy: -18.896
bonds (distance) P-C4' energy: -18.220
flat angles C4'-P-C4' energy: -22.695
flat angles P-C4'-P energy: -11.889
tors. eta vs tors. theta energy: -21.473
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 321
Temperature: 0.964286
Total energy: -315.782309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.782309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.787655 (E_RNA)
where:
Base-Base interactions energy: -224.581
where: short stacking energy: -84.046
Base-Backbone interact. energy: -0.520
local terms energy: -90.687405
where:
bonds (distance) C4'-P energy: -18.082
bonds (distance) P-C4' energy: -13.774
flat angles C4'-P-C4' energy: -21.846
flat angles P-C4'-P energy: -15.571
tors. eta vs tors. theta energy: -21.415
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 321
Temperature: 1.028571
Total energy: -316.192766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.192766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.307566 (E_RNA)
where:
Base-Base interactions energy: -229.180
where: short stacking energy: -88.707
Base-Backbone interact. energy: -1.022
local terms energy: -86.105511
where:
bonds (distance) C4'-P energy: -19.400
bonds (distance) P-C4' energy: -17.441
flat angles C4'-P-C4' energy: -18.818
flat angles P-C4'-P energy: -10.007
tors. eta vs tors. theta energy: -20.439
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 321
Temperature: 1.092857
Total energy: -322.748900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.748900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.999145 (E_RNA)
where:
Base-Base interactions energy: -223.813
where: short stacking energy: -92.380
Base-Backbone interact. energy: -0.407
local terms energy: -98.778972
where:
bonds (distance) C4'-P energy: -17.534
bonds (distance) P-C4' energy: -23.042
flat angles C4'-P-C4' energy: -18.935
flat angles P-C4'-P energy: -15.330
tors. eta vs tors. theta energy: -23.937
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 321
Temperature: 1.157143
Total energy: -316.541474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.541474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.664760 (E_RNA)
where:
Base-Base interactions energy: -225.196
where: short stacking energy: -96.217
Base-Backbone interact. energy: -0.537
local terms energy: -90.932233
where:
bonds (distance) C4'-P energy: -16.734
bonds (distance) P-C4' energy: -16.025
flat angles C4'-P-C4' energy: -21.084
flat angles P-C4'-P energy: -13.145
tors. eta vs tors. theta energy: -23.944
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 321
Temperature: 1.221429
Total energy: -257.103105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.103105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.419497 (E_RNA)
where:
Base-Base interactions energy: -180.548
where: short stacking energy: -63.076
Base-Backbone interact. energy: -0.351
local terms energy: -76.520064
where:
bonds (distance) C4'-P energy: -16.984
bonds (distance) P-C4' energy: -19.001
flat angles C4'-P-C4' energy: -17.458
flat angles P-C4'-P energy: -14.056
tors. eta vs tors. theta energy: -9.022
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 321
Temperature: 1.285714
Total energy: -264.918470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.918470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.928535 (E_RNA)
where:
Base-Base interactions energy: -197.366
where: short stacking energy: -81.014
Base-Backbone interact. energy: 0.815
local terms energy: -73.377724
where:
bonds (distance) C4'-P energy: -12.198
bonds (distance) P-C4' energy: -15.470
flat angles C4'-P-C4' energy: -16.377
flat angles P-C4'-P energy: -6.917
tors. eta vs tors. theta energy: -22.416
Dist. restrs. and SS energy: 5.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -223.659586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.659586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.215448 (E_RNA)
where:
Base-Base interactions energy: -149.623
where: short stacking energy: -58.896
Base-Backbone interact. energy: -0.410
local terms energy: -75.182155
where:
bonds (distance) C4'-P energy: -18.793
bonds (distance) P-C4' energy: -21.680
flat angles C4'-P-C4' energy: -14.015
flat angles P-C4'-P energy: -5.036
tors. eta vs tors. theta energy: -15.658
Dist. restrs. and SS energy: 1.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -348.752258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.752258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.769480 (E_RNA)
where:
Base-Base interactions energy: -253.143
where: short stacking energy: -97.234
Base-Backbone interact. energy: -0.315
local terms energy: -95.311424
where:
bonds (distance) C4'-P energy: -15.460
bonds (distance) P-C4' energy: -15.912
flat angles C4'-P-C4' energy: -23.207
flat angles P-C4'-P energy: -14.382
tors. eta vs tors. theta energy: -26.350
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 322
Temperature: 0.964286
Total energy: -322.010311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.010311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.128621 (E_RNA)
where:
Base-Base interactions energy: -227.955
where: short stacking energy: -86.028
Base-Backbone interact. energy: 2.963
local terms energy: -97.135778
where:
bonds (distance) C4'-P energy: -19.261
bonds (distance) P-C4' energy: -19.146
flat angles C4'-P-C4' energy: -19.856
flat angles P-C4'-P energy: -13.820
tors. eta vs tors. theta energy: -25.054
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 322
Temperature: 1.028571
Total energy: -320.500460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.500460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.911956 (E_RNA)
where:
Base-Base interactions energy: -230.238
where: short stacking energy: -99.587
Base-Backbone interact. energy: -1.058
local terms energy: -89.616003
where:
bonds (distance) C4'-P energy: -11.733
bonds (distance) P-C4' energy: -19.484
flat angles C4'-P-C4' energy: -21.803
flat angles P-C4'-P energy: -10.440
tors. eta vs tors. theta energy: -26.156
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 322
Temperature: 1.092857
Total energy: -312.833186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.833186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.019483 (E_RNA)
where:
Base-Base interactions energy: -220.453
where: short stacking energy: -87.755
Base-Backbone interact. energy: -0.710
local terms energy: -91.856611
where:
bonds (distance) C4'-P energy: -14.438
bonds (distance) P-C4' energy: -23.875
flat angles C4'-P-C4' energy: -20.123
flat angles P-C4'-P energy: -9.361
tors. eta vs tors. theta energy: -24.059
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 322
Temperature: 1.157143
Total energy: -315.343912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.343912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.773673 (E_RNA)
where:
Base-Base interactions energy: -221.288
where: short stacking energy: -93.013
Base-Backbone interact. energy: -0.728
local terms energy: -93.757670
where:
bonds (distance) C4'-P energy: -14.267
bonds (distance) P-C4' energy: -20.947
flat angles C4'-P-C4' energy: -19.793
flat angles P-C4'-P energy: -9.195
tors. eta vs tors. theta energy: -29.556
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 322
Temperature: 1.221429
Total energy: -253.844734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.844734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.074662 (E_RNA)
where:
Base-Base interactions energy: -181.616
where: short stacking energy: -64.662
Base-Backbone interact. energy: -0.403
local terms energy: -72.055266
where:
bonds (distance) C4'-P energy: -15.752
bonds (distance) P-C4' energy: -16.163
flat angles C4'-P-C4' energy: -20.013
flat angles P-C4'-P energy: -9.170
tors. eta vs tors. theta energy: -10.957
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 322
Temperature: 1.285714
Total energy: -266.277535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.277535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.809105 (E_RNA)
where:
Base-Base interactions energy: -189.354
where: short stacking energy: -81.625
Base-Backbone interact. energy: -1.138
local terms energy: -80.316920
where:
bonds (distance) C4'-P energy: -14.886
bonds (distance) P-C4' energy: -18.372
flat angles C4'-P-C4' energy: -19.248
flat angles P-C4'-P energy: -7.122
tors. eta vs tors. theta energy: -20.689
Dist. restrs. and SS energy: 4.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 322
Temperature: 1.350000
Total energy: -238.814326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.814326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.120170 (E_RNA)
where:
Base-Base interactions energy: -161.276
where: short stacking energy: -72.059
Base-Backbone interact. energy: -0.913
local terms energy: -79.930973
where:
bonds (distance) C4'-P energy: -19.505
bonds (distance) P-C4' energy: -9.869
flat angles C4'-P-C4' energy: -17.599
flat angles P-C4'-P energy: -12.865
tors. eta vs tors. theta energy: -20.093
Dist. restrs. and SS energy: 3.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 323
Temperature: 0.900000
Total energy: -339.348427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.348427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.381653 (E_RNA)
where:
Base-Base interactions energy: -249.538
where: short stacking energy: -97.586
Base-Backbone interact. energy: 0.112
local terms energy: -89.956055
where:
bonds (distance) C4'-P energy: -16.417
bonds (distance) P-C4' energy: -18.314
flat angles C4'-P-C4' energy: -19.858
flat angles P-C4'-P energy: -10.279
tors. eta vs tors. theta energy: -25.088
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 323
Temperature: 0.964286
Total energy: -314.982602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.982602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.997832 (E_RNA)
where:
Base-Base interactions energy: -223.745
where: short stacking energy: -72.624
Base-Backbone interact. energy: -0.483
local terms energy: -90.770333
where:
bonds (distance) C4'-P energy: -18.917
bonds (distance) P-C4' energy: -18.425
flat angles C4'-P-C4' energy: -20.294
flat angles P-C4'-P energy: -14.989
tors. eta vs tors. theta energy: -18.145
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 323
Temperature: 1.028571
Total energy: -334.635431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.635431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.829944 (E_RNA)
where:
Base-Base interactions energy: -238.559
where: short stacking energy: -100.330
Base-Backbone interact. energy: -0.312
local terms energy: -95.958139
where:
bonds (distance) C4'-P energy: -19.181
bonds (distance) P-C4' energy: -16.375
flat angles C4'-P-C4' energy: -22.404
flat angles P-C4'-P energy: -15.670
tors. eta vs tors. theta energy: -22.328
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 323
Temperature: 1.092857
Total energy: -313.174035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.174035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.398455 (E_RNA)
where:
Base-Base interactions energy: -218.129
where: short stacking energy: -82.934
Base-Backbone interact. energy: -0.267
local terms energy: -95.002324
where:
bonds (distance) C4'-P energy: -20.299
bonds (distance) P-C4' energy: -20.492
flat angles C4'-P-C4' energy: -18.228
flat angles P-C4'-P energy: -11.888
tors. eta vs tors. theta energy: -24.095
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 323
Temperature: 1.157143
Total energy: -296.431032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.431032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.514253 (E_RNA)
where:
Base-Base interactions energy: -216.529
where: short stacking energy: -82.148
Base-Backbone interact. energy: -1.737
local terms energy: -78.248090
where:
bonds (distance) C4'-P energy: -9.755
bonds (distance) P-C4' energy: -17.434
flat angles C4'-P-C4' energy: -15.783
flat angles P-C4'-P energy: -11.863
tors. eta vs tors. theta energy: -23.413
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 323
Temperature: 1.221429
Total energy: -255.785889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.785889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.919473 (E_RNA)
where:
Base-Base interactions energy: -179.477
where: short stacking energy: -79.502
Base-Backbone interact. energy: -0.486
local terms energy: -80.957165
where:
bonds (distance) C4'-P energy: -15.174
bonds (distance) P-C4' energy: -11.696
flat angles C4'-P-C4' energy: -22.674
flat angles P-C4'-P energy: -11.513
tors. eta vs tors. theta energy: -19.901
Dist. restrs. and SS energy: 5.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 323
Temperature: 1.285714
Total energy: -253.078052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.078052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.126359 (E_RNA)
where:
Base-Base interactions energy: -188.132
where: short stacking energy: -68.846
Base-Backbone interact. energy: 2.359
local terms energy: -67.353228
where:
bonds (distance) C4'-P energy: -10.312
bonds (distance) P-C4' energy: -9.880
flat angles C4'-P-C4' energy: -19.581
flat angles P-C4'-P energy: -12.805
tors. eta vs tors. theta energy: -14.775
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -225.450365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.450365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.722325 (E_RNA)
where:
Base-Base interactions energy: -137.234
where: short stacking energy: -51.470
Base-Backbone interact. energy: -2.360
local terms energy: -90.128465
where:
bonds (distance) C4'-P energy: -21.255
bonds (distance) P-C4' energy: -21.187
flat angles C4'-P-C4' energy: -19.506
flat angles P-C4'-P energy: -12.930
tors. eta vs tors. theta energy: -15.250
Dist. restrs. and SS energy: 4.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -340.093639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.093639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.215072 (E_RNA)
where:
Base-Base interactions energy: -238.665
where: short stacking energy: -91.331
Base-Backbone interact. energy: 0.109
local terms energy: -101.658428
where:
bonds (distance) C4'-P energy: -18.176
bonds (distance) P-C4' energy: -22.309
flat angles C4'-P-C4' energy: -19.166
flat angles P-C4'-P energy: -16.610
tors. eta vs tors. theta energy: -25.398
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 324
Temperature: 0.964286
Total energy: -311.505236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.505236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.635725 (E_RNA)
where:
Base-Base interactions energy: -219.958
where: short stacking energy: -81.991
Base-Backbone interact. energy: 0.998
local terms energy: -92.676232
where:
bonds (distance) C4'-P energy: -14.831
bonds (distance) P-C4' energy: -18.880
flat angles C4'-P-C4' energy: -21.817
flat angles P-C4'-P energy: -13.773
tors. eta vs tors. theta energy: -23.376
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 324
Temperature: 1.028571
Total energy: -329.031407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.031407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.052534 (E_RNA)
where:
Base-Base interactions energy: -242.353
where: short stacking energy: -97.602
Base-Backbone interact. energy: 3.436
local terms energy: -90.135512
where:
bonds (distance) C4'-P energy: -15.025
bonds (distance) P-C4' energy: -19.377
flat angles C4'-P-C4' energy: -17.988
flat angles P-C4'-P energy: -17.517
tors. eta vs tors. theta energy: -20.229
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 324
Temperature: 1.092857
Total energy: -322.768268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.768268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.161405 (E_RNA)
where:
Base-Base interactions energy: -224.574
where: short stacking energy: -84.662
Base-Backbone interact. energy: -0.964
local terms energy: -97.623610
where:
bonds (distance) C4'-P energy: -18.648
bonds (distance) P-C4' energy: -18.264
flat angles C4'-P-C4' energy: -18.936
flat angles P-C4'-P energy: -14.010
tors. eta vs tors. theta energy: -27.766
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 324
Temperature: 1.157143
Total energy: -303.931524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.931524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.994061 (E_RNA)
where:
Base-Base interactions energy: -231.041
where: short stacking energy: -94.469
Base-Backbone interact. energy: -0.561
local terms energy: -72.391398
where:
bonds (distance) C4'-P energy: -8.673
bonds (distance) P-C4' energy: -10.897
flat angles C4'-P-C4' energy: -18.106
flat angles P-C4'-P energy: -11.193
tors. eta vs tors. theta energy: -23.524
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 324
Temperature: 1.221429
Total energy: -238.986911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.986911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.845173 (E_RNA)
where:
Base-Base interactions energy: -174.110
where: short stacking energy: -61.921
Base-Backbone interact. energy: -1.166
local terms energy: -73.568593
where:
bonds (distance) C4'-P energy: -16.218
bonds (distance) P-C4' energy: -19.533
flat angles C4'-P-C4' energy: -15.101
flat angles P-C4'-P energy: -5.165
tors. eta vs tors. theta energy: -17.552
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: 7, replica: 2
=====================================
Write number: 324
Temperature: 1.285714
Total energy: -254.947195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.947195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.129798 (E_RNA)
where:
Base-Base interactions energy: -196.442
where: short stacking energy: -73.881
Base-Backbone interact. energy: 2.448
local terms energy: -61.136208
where:
bonds (distance) C4'-P energy: -15.687
bonds (distance) P-C4' energy: -16.934
flat angles C4'-P-C4' energy: -10.795
flat angles P-C4'-P energy: -7.018
tors. eta vs tors. theta energy: -10.703
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -222.751673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.751673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.769128 (E_RNA)
where:
Base-Base interactions energy: -162.981
where: short stacking energy: -70.371
Base-Backbone interact. energy: -1.703
local terms energy: -60.084847
where:
bonds (distance) C4'-P energy: -12.968
bonds (distance) P-C4' energy: -10.855
flat angles C4'-P-C4' energy: -10.760
flat angles P-C4'-P energy: -9.717
tors. eta vs tors. theta energy: -15.785
Dist. restrs. and SS energy: 2.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -348.186340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.186340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.206456 (E_RNA)
where:
Base-Base interactions energy: -249.862
where: short stacking energy: -98.100
Base-Backbone interact. energy: 0.309
local terms energy: -98.653697
where:
bonds (distance) C4'-P energy: -17.557
bonds (distance) P-C4' energy: -21.246
flat angles C4'-P-C4' energy: -19.640
flat angles P-C4'-P energy: -15.039
tors. eta vs tors. theta energy: -25.171
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 325
Temperature: 0.964286
Total energy: -326.218271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.218271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.378698 (E_RNA)
where:
Base-Base interactions energy: -232.738
where: short stacking energy: -86.690
Base-Backbone interact. energy: -0.457
local terms energy: -93.183245
where:
bonds (distance) C4'-P energy: -18.173
bonds (distance) P-C4' energy: -20.066
flat angles C4'-P-C4' energy: -21.097
flat angles P-C4'-P energy: -13.434
tors. eta vs tors. theta energy: -20.414
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 325
Temperature: 1.028571
Total energy: -329.577353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.577353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.748498 (E_RNA)
where:
Base-Base interactions energy: -235.730
where: short stacking energy: -97.007
Base-Backbone interact. energy: -0.247
local terms energy: -93.771705
where:
bonds (distance) C4'-P energy: -15.865
bonds (distance) P-C4' energy: -19.358
flat angles C4'-P-C4' energy: -20.785
flat angles P-C4'-P energy: -13.346
tors. eta vs tors. theta energy: -24.418
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 325
Temperature: 1.092857
Total energy: -314.071366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.071366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.077741 (E_RNA)
where:
Base-Base interactions energy: -214.564
where: short stacking energy: -91.848
Base-Backbone interact. energy: -0.204
local terms energy: -99.310014
where:
bonds (distance) C4'-P energy: -18.962
bonds (distance) P-C4' energy: -16.855
flat angles C4'-P-C4' energy: -21.442
flat angles P-C4'-P energy: -15.054
tors. eta vs tors. theta energy: -26.998
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 325
Temperature: 1.157143
Total energy: -323.289364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.289364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.431466 (E_RNA)
where:
Base-Base interactions energy: -227.537
where: short stacking energy: -92.427
Base-Backbone interact. energy: -0.549
local terms energy: -95.344940
where:
bonds (distance) C4'-P energy: -17.046
bonds (distance) P-C4' energy: -21.092
flat angles C4'-P-C4' energy: -17.610
flat angles P-C4'-P energy: -14.630
tors. eta vs tors. theta energy: -24.967
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 325
Temperature: 1.221429
Total energy: -260.892768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.892768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.061107 (E_RNA)
where:
Base-Base interactions energy: -200.419
where: short stacking energy: -79.821
Base-Backbone interact. energy: 1.054
local terms energy: -61.695911
where:
bonds (distance) C4'-P energy: -16.425
bonds (distance) P-C4' energy: -13.670
flat angles C4'-P-C4' energy: -10.664
flat angles P-C4'-P energy: -8.294
tors. eta vs tors. theta energy: -12.643
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 325
Temperature: 1.285714
Total energy: -237.051906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.051906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.861947 (E_RNA)
where:
Base-Base interactions energy: -172.380
where: short stacking energy: -71.762
Base-Backbone interact. energy: -0.204
local terms energy: -76.278624
where:
bonds (distance) C4'-P energy: -16.920
bonds (distance) P-C4' energy: -17.485
flat angles C4'-P-C4' energy: -14.073
flat angles P-C4'-P energy: -10.696
tors. eta vs tors. theta energy: -17.105
Dist. restrs. and SS energy: 11.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -214.553664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.553664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.563294 (E_RNA)
where:
Base-Base interactions energy: -134.916
where: short stacking energy: -46.377
Base-Backbone interact. energy: -0.955
local terms energy: -79.691727
where:
bonds (distance) C4'-P energy: -16.525
bonds (distance) P-C4' energy: -19.661
flat angles C4'-P-C4' energy: -17.836
flat angles P-C4'-P energy: -8.754
tors. eta vs tors. theta energy: -16.915
Dist. restrs. and SS energy: 1.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -345.752867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.752867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.781235 (E_RNA)
where:
Base-Base interactions energy: -243.674
where: short stacking energy: -93.384
Base-Backbone interact. energy: 0.347
local terms energy: -102.455087
where:
bonds (distance) C4'-P energy: -19.103
bonds (distance) P-C4' energy: -21.569
flat angles C4'-P-C4' energy: -20.614
flat angles P-C4'-P energy: -17.040
tors. eta vs tors. theta energy: -24.128
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 326
Temperature: 0.964286
Total energy: -323.580437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.580437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.595704 (E_RNA)
where:
Base-Base interactions energy: -231.629
where: short stacking energy: -86.251
Base-Backbone interact. energy: -0.248
local terms energy: -91.718534
where:
bonds (distance) C4'-P energy: -20.079
bonds (distance) P-C4' energy: -20.762
flat angles C4'-P-C4' energy: -18.726
flat angles P-C4'-P energy: -10.653
tors. eta vs tors. theta energy: -21.499
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 326
Temperature: 1.028571
Total energy: -324.503228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.503228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.700595 (E_RNA)
where:
Base-Base interactions energy: -233.795
where: short stacking energy: -94.222
Base-Backbone interact. energy: -0.320
local terms energy: -90.585379
where:
bonds (distance) C4'-P energy: -13.809
bonds (distance) P-C4' energy: -15.766
flat angles C4'-P-C4' energy: -21.978
flat angles P-C4'-P energy: -13.611
tors. eta vs tors. theta energy: -25.422
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 326
Temperature: 1.092857
Total energy: -319.507999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.507999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.648049 (E_RNA)
where:
Base-Base interactions energy: -240.094
where: short stacking energy: -92.610
Base-Backbone interact. energy: -0.198
local terms energy: -79.356098
where:
bonds (distance) C4'-P energy: -16.180
bonds (distance) P-C4' energy: -12.912
flat angles C4'-P-C4' energy: -20.859
flat angles P-C4'-P energy: -8.321
tors. eta vs tors. theta energy: -21.085
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 326
Temperature: 1.157143
Total energy: -300.937662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.937662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.181597 (E_RNA)
where:
Base-Base interactions energy: -222.548
where: short stacking energy: -84.511
Base-Backbone interact. energy: -1.311
local terms energy: -77.322984
where:
bonds (distance) C4'-P energy: -13.910
bonds (distance) P-C4' energy: -16.852
flat angles C4'-P-C4' energy: -19.920
flat angles P-C4'-P energy: -7.378
tors. eta vs tors. theta energy: -19.263
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 326
Temperature: 1.221429
Total energy: -263.940997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.940997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.035618 (E_RNA)
where:
Base-Base interactions energy: -197.899
where: short stacking energy: -78.840
Base-Backbone interact. energy: 1.565
local terms energy: -67.702072
where:
bonds (distance) C4'-P energy: -3.741
bonds (distance) P-C4' energy: -16.366
flat angles C4'-P-C4' energy: -15.162
flat angles P-C4'-P energy: -14.319
tors. eta vs tors. theta energy: -18.115
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 326
Temperature: 1.285714
Total energy: -247.295682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.295682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.181826 (E_RNA)
where:
Base-Base interactions energy: -176.575
where: short stacking energy: -69.334
Base-Backbone interact. energy: -0.494
local terms energy: -77.113244
where:
bonds (distance) C4'-P energy: -16.814
bonds (distance) P-C4' energy: -15.776
flat angles C4'-P-C4' energy: -21.891
flat angles P-C4'-P energy: -5.913
tors. eta vs tors. theta energy: -16.720
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: 8, replica: 3
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -207.001546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.001546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.120832 (E_RNA)
where:
Base-Base interactions energy: -133.283
where: short stacking energy: -55.000
Base-Backbone interact. energy: -0.631
local terms energy: -80.206569
where:
bonds (distance) C4'-P energy: -17.451
bonds (distance) P-C4' energy: -20.072
flat angles C4'-P-C4' energy: -14.903
flat angles P-C4'-P energy: -9.324
tors. eta vs tors. theta energy: -18.458
Dist. restrs. and SS energy: 7.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 327
Temperature: 0.900000
Total energy: -344.053135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.053135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.131320 (E_RNA)
where:
Base-Base interactions energy: -251.720
where: short stacking energy: -94.794
Base-Backbone interact. energy: 0.035
local terms energy: -92.446276
where:
bonds (distance) C4'-P energy: -14.415
bonds (distance) P-C4' energy: -18.371
flat angles C4'-P-C4' energy: -21.533
flat angles P-C4'-P energy: -16.043
tors. eta vs tors. theta energy: -22.084
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 327
Temperature: 0.964286
Total energy: -315.884529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.884529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.943014 (E_RNA)
where:
Base-Base interactions energy: -234.144
where: short stacking energy: -87.114
Base-Backbone interact. energy: -0.899
local terms energy: -80.899281
where:
bonds (distance) C4'-P energy: -15.210
bonds (distance) P-C4' energy: -17.849
flat angles C4'-P-C4' energy: -17.771
flat angles P-C4'-P energy: -10.827
tors. eta vs tors. theta energy: -19.241
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 327
Temperature: 1.028571
Total energy: -302.924000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.924000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.027363 (E_RNA)
where:
Base-Base interactions energy: -229.524
where: short stacking energy: -77.660
Base-Backbone interact. energy: -1.064
local terms energy: -72.439782
where:
bonds (distance) C4'-P energy: -18.627
bonds (distance) P-C4' energy: -7.855
flat angles C4'-P-C4' energy: -16.554
flat angles P-C4'-P energy: -12.471
tors. eta vs tors. theta energy: -16.933
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 327
Temperature: 1.092857
Total energy: -303.934333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.934333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.039999 (E_RNA)
where:
Base-Base interactions energy: -220.322
where: short stacking energy: -90.946
Base-Backbone interact. energy: -1.078
local terms energy: -82.639182
where:
bonds (distance) C4'-P energy: -14.435
bonds (distance) P-C4' energy: -13.951
flat angles C4'-P-C4' energy: -19.484
flat angles P-C4'-P energy: -13.764
tors. eta vs tors. theta energy: -21.006
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 327
Temperature: 1.157143
Total energy: -299.479142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.479142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.561363 (E_RNA)
where:
Base-Base interactions energy: -215.020
where: short stacking energy: -76.201
Base-Backbone interact. energy: -0.750
local terms energy: -83.791638
where:
bonds (distance) C4'-P energy: -19.745
bonds (distance) P-C4' energy: -18.016
flat angles C4'-P-C4' energy: -17.871
flat angles P-C4'-P energy: -12.070
tors. eta vs tors. theta energy: -16.090
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 327
Temperature: 1.221429
Total energy: -265.091028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.091028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.442108 (E_RNA)
where:
Base-Base interactions energy: -194.211
where: short stacking energy: -75.082
Base-Backbone interact. energy: 0.964
local terms energy: -72.194291
where:
bonds (distance) C4'-P energy: -14.342
bonds (distance) P-C4' energy: -11.084
flat angles C4'-P-C4' energy: -21.863
flat angles P-C4'-P energy: -10.883
tors. eta vs tors. theta energy: -14.022
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 327
Temperature: 1.285714
Total energy: -249.453165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.453165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.933247 (E_RNA)
where:
Base-Base interactions energy: -183.627
where: short stacking energy: -65.958
Base-Backbone interact. energy: -0.663
local terms energy: -73.643336
where:
bonds (distance) C4'-P energy: -15.672
bonds (distance) P-C4' energy: -16.733
flat angles C4'-P-C4' energy: -17.947
flat angles P-C4'-P energy: -8.650
tors. eta vs tors. theta energy: -14.642
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: 8, replica: 3
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -205.969820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.969820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.633361 (E_RNA)
where:
Base-Base interactions energy: -135.992
where: short stacking energy: -64.132
Base-Backbone interact. energy: 0.269
local terms energy: -75.910345
where:
bonds (distance) C4'-P energy: -18.344
bonds (distance) P-C4' energy: -18.242
flat angles C4'-P-C4' energy: -18.794
flat angles P-C4'-P energy: -7.677
tors. eta vs tors. theta energy: -12.854
Dist. restrs. and SS energy: 5.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 328
Temperature: 0.900000
Total energy: -348.229929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.229929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.229929 (E_RNA)
where:
Base-Base interactions energy: -250.513
where: short stacking energy: -92.884
Base-Backbone interact. energy: 0.806
local terms energy: -98.522196
where:
bonds (distance) C4'-P energy: -19.265
bonds (distance) P-C4' energy: -20.773
flat angles C4'-P-C4' energy: -22.499
flat angles P-C4'-P energy: -14.628
tors. eta vs tors. theta energy: -21.357
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 328
Temperature: 0.964286
Total energy: -322.381311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.381311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.523326 (E_RNA)
where:
Base-Base interactions energy: -232.568
where: short stacking energy: -89.861
Base-Backbone interact. energy: -0.838
local terms energy: -89.117258
where:
bonds (distance) C4'-P energy: -18.143
bonds (distance) P-C4' energy: -18.138
flat angles C4'-P-C4' energy: -19.918
flat angles P-C4'-P energy: -13.827
tors. eta vs tors. theta energy: -19.091
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 328
Temperature: 1.028571
Total energy: -313.096510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.096510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.182164 (E_RNA)
where:
Base-Base interactions energy: -218.467
where: short stacking energy: -81.744
Base-Backbone interact. energy: -0.441
local terms energy: -94.274790
where:
bonds (distance) C4'-P energy: -16.442
bonds (distance) P-C4' energy: -19.196
flat angles C4'-P-C4' energy: -21.320
flat angles P-C4'-P energy: -13.501
tors. eta vs tors. theta energy: -23.815
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 328
Temperature: 1.092857
Total energy: -312.254211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.254211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.697989 (E_RNA)
where:
Base-Base interactions energy: -229.817
where: short stacking energy: -80.498
Base-Backbone interact. energy: -0.429
local terms energy: -82.451625
where:
bonds (distance) C4'-P energy: -16.460
bonds (distance) P-C4' energy: -16.834
flat angles C4'-P-C4' energy: -16.729
flat angles P-C4'-P energy: -11.340
tors. eta vs tors. theta energy: -21.089
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 328
Temperature: 1.157143
Total energy: -286.938694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.938694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.452775 (E_RNA)
where:
Base-Base interactions energy: -201.102
where: short stacking energy: -76.296
Base-Backbone interact. energy: -1.464
local terms energy: -84.886740
where:
bonds (distance) C4'-P energy: -16.631
bonds (distance) P-C4' energy: -21.032
flat angles C4'-P-C4' energy: -14.105
flat angles P-C4'-P energy: -12.743
tors. eta vs tors. theta energy: -20.377
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 328
Temperature: 1.221429
Total energy: -265.467507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.467507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.690189 (E_RNA)
where:
Base-Base interactions energy: -184.865
where: short stacking energy: -70.096
Base-Backbone interact. energy: -0.997
local terms energy: -79.827497
where:
bonds (distance) C4'-P energy: -15.224
bonds (distance) P-C4' energy: -16.605
flat angles C4'-P-C4' energy: -19.832
flat angles P-C4'-P energy: -13.031
tors. eta vs tors. theta energy: -15.135
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 328
Temperature: 1.285714
Total energy: -256.108859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.108859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.735719 (E_RNA)
where:
Base-Base interactions energy: -178.392
where: short stacking energy: -65.814
Base-Backbone interact. energy: -0.552
local terms energy: -85.791651
where:
bonds (distance) C4'-P energy: -18.345
bonds (distance) P-C4' energy: -14.637
flat angles C4'-P-C4' energy: -23.938
flat angles P-C4'-P energy: -14.464
tors. eta vs tors. theta energy: -14.407
Dist. restrs. and SS energy: 8.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 328
Temperature: 1.350000
Total energy: -190.369830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.369830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.915630 (E_RNA)
where:
Base-Base interactions energy: -128.832
where: short stacking energy: -56.406
Base-Backbone interact. energy: 0.309
local terms energy: -65.392763
where:
bonds (distance) C4'-P energy: -14.106
bonds (distance) P-C4' energy: -20.074
flat angles C4'-P-C4' energy: -13.235
flat angles P-C4'-P energy: -8.606
tors. eta vs tors. theta energy: -9.372
Dist. restrs. and SS energy: 3.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 329
Temperature: 0.900000
Total energy: -338.890673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.890673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.901776 (E_RNA)
where:
Base-Base interactions energy: -248.505
where: short stacking energy: -97.800
Base-Backbone interact. energy: 3.774
local terms energy: -94.170229
where:
bonds (distance) C4'-P energy: -16.490
bonds (distance) P-C4' energy: -18.356
flat angles C4'-P-C4' energy: -20.802
flat angles P-C4'-P energy: -15.529
tors. eta vs tors. theta energy: -22.994
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 329
Temperature: 0.964286
Total energy: -325.113482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.113482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.113482 (E_RNA)
where:
Base-Base interactions energy: -235.531
where: short stacking energy: -90.090
Base-Backbone interact. energy: -0.538
local terms energy: -89.044993
where:
bonds (distance) C4'-P energy: -15.438
bonds (distance) P-C4' energy: -16.994
flat angles C4'-P-C4' energy: -19.403
flat angles P-C4'-P energy: -13.707
tors. eta vs tors. theta energy: -23.504
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 329
Temperature: 1.028571
Total energy: -306.137184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.137184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.143267 (E_RNA)
where:
Base-Base interactions energy: -216.389
where: short stacking energy: -82.570
Base-Backbone interact. energy: 1.820
local terms energy: -91.574313
where:
bonds (distance) C4'-P energy: -17.787
bonds (distance) P-C4' energy: -20.895
flat angles C4'-P-C4' energy: -16.675
flat angles P-C4'-P energy: -14.889
tors. eta vs tors. theta energy: -21.328
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 329
Temperature: 1.092857
Total energy: -312.018862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.018862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.046096 (E_RNA)
where:
Base-Base interactions energy: -218.500
where: short stacking energy: -85.260
Base-Backbone interact. energy: 0.330
local terms energy: -93.875745
where:
bonds (distance) C4'-P energy: -17.178
bonds (distance) P-C4' energy: -21.477
flat angles C4'-P-C4' energy: -18.870
flat angles P-C4'-P energy: -10.031
tors. eta vs tors. theta energy: -26.319
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 329
Temperature: 1.157143
Total energy: -309.840728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.840728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.934827 (E_RNA)
where:
Base-Base interactions energy: -230.079
where: short stacking energy: -87.784
Base-Backbone interact. energy: -0.286
local terms energy: -79.570021
where:
bonds (distance) C4'-P energy: -13.754
bonds (distance) P-C4' energy: -21.045
flat angles C4'-P-C4' energy: -15.073
flat angles P-C4'-P energy: -7.592
tors. eta vs tors. theta energy: -22.106
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 329
Temperature: 1.221429
Total energy: -251.446884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.446884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.083600 (E_RNA)
where:
Base-Base interactions energy: -171.895
where: short stacking energy: -63.707
Base-Backbone interact. energy: -1.353
local terms energy: -86.834920
where:
bonds (distance) C4'-P energy: -14.281
bonds (distance) P-C4' energy: -19.692
flat angles C4'-P-C4' energy: -22.721
flat angles P-C4'-P energy: -12.654
tors. eta vs tors. theta energy: -17.487
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: 7, replica: 2
=====================================
Write number: 329
Temperature: 1.285714
Total energy: -254.107467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.107467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.212088 (E_RNA)
where:
Base-Base interactions energy: -181.205
where: short stacking energy: -65.222
Base-Backbone interact. energy: 0.519
local terms energy: -73.525965
where:
bonds (distance) C4'-P energy: -15.083
bonds (distance) P-C4' energy: -15.229
flat angles C4'-P-C4' energy: -20.915
flat angles P-C4'-P energy: -10.664
tors. eta vs tors. theta energy: -11.635
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -190.049308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.049308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.377601 (E_RNA)
where:
Base-Base interactions energy: -129.850
where: short stacking energy: -45.150
Base-Backbone interact. energy: 0.720
local terms energy: -63.247155
where:
bonds (distance) C4'-P energy: -12.798
bonds (distance) P-C4' energy: -16.361
flat angles C4'-P-C4' energy: -17.617
flat angles P-C4'-P energy: -8.673
tors. eta vs tors. theta energy: -7.799
Dist. restrs. and SS energy: 2.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -336.839026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.839026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.033366 (E_RNA)
where:
Base-Base interactions energy: -236.897
where: short stacking energy: -91.232
Base-Backbone interact. energy: 0.623
local terms energy: -100.758552
where:
bonds (distance) C4'-P energy: -18.106
bonds (distance) P-C4' energy: -22.395
flat angles C4'-P-C4' energy: -21.050
flat angles P-C4'-P energy: -16.177
tors. eta vs tors. theta energy: -23.030
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 330
Temperature: 0.964286
Total energy: -333.866336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.866336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.003048 (E_RNA)
where:
Base-Base interactions energy: -244.337
where: short stacking energy: -88.139
Base-Backbone interact. energy: -2.003
local terms energy: -87.662987
where:
bonds (distance) C4'-P energy: -19.166
bonds (distance) P-C4' energy: -18.434
flat angles C4'-P-C4' energy: -18.565
flat angles P-C4'-P energy: -8.855
tors. eta vs tors. theta energy: -22.642
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 330
Temperature: 1.028571
Total energy: -313.410486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.410486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.411411 (E_RNA)
where:
Base-Base interactions energy: -214.859
where: short stacking energy: -75.965
Base-Backbone interact. energy: -0.547
local terms energy: -98.005099
where:
bonds (distance) C4'-P energy: -20.089
bonds (distance) P-C4' energy: -18.792
flat angles C4'-P-C4' energy: -21.127
flat angles P-C4'-P energy: -17.838
tors. eta vs tors. theta energy: -20.159
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 330
Temperature: 1.092857
Total energy: -311.753225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.753225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.984947 (E_RNA)
where:
Base-Base interactions energy: -216.430
where: short stacking energy: -83.682
Base-Backbone interact. energy: -0.657
local terms energy: -94.897885
where:
bonds (distance) C4'-P energy: -16.656
bonds (distance) P-C4' energy: -19.267
flat angles C4'-P-C4' energy: -22.274
flat angles P-C4'-P energy: -13.453
tors. eta vs tors. theta energy: -23.249
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 330
Temperature: 1.157143
Total energy: -302.440728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.440728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.678761 (E_RNA)
where:
Base-Base interactions energy: -214.313
where: short stacking energy: -89.466
Base-Backbone interact. energy: -0.421
local terms energy: -87.944952
where:
bonds (distance) C4'-P energy: -16.453
bonds (distance) P-C4' energy: -13.503
flat angles C4'-P-C4' energy: -19.895
flat angles P-C4'-P energy: -15.145
tors. eta vs tors. theta energy: -22.948
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 330
Temperature: 1.221429
Total energy: -257.453685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.453685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.664820 (E_RNA)
where:
Base-Base interactions energy: -190.582
where: short stacking energy: -72.656
Base-Backbone interact. energy: -0.281
local terms energy: -73.801211
where:
bonds (distance) C4'-P energy: -18.001
bonds (distance) P-C4' energy: -18.419
flat angles C4'-P-C4' energy: -14.063
flat angles P-C4'-P energy: -6.573
tors. eta vs tors. theta energy: -16.745
Dist. restrs. and SS energy: 7.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 330
Temperature: 1.285714
Total energy: -255.178816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.178816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.509497 (E_RNA)
where:
Base-Base interactions energy: -181.771
where: short stacking energy: -61.054
Base-Backbone interact. energy: 0.446
local terms energy: -74.184677
where:
bonds (distance) C4'-P energy: -14.464
bonds (distance) P-C4' energy: -18.477
flat angles C4'-P-C4' energy: -17.358
flat angles P-C4'-P energy: -9.980
tors. eta vs tors. theta energy: -13.906
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -199.920803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.920803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.230999 (E_RNA)
where:
Base-Base interactions energy: -136.690
where: short stacking energy: -45.435
Base-Backbone interact. energy: -0.195
local terms energy: -67.345874
where:
bonds (distance) C4'-P energy: -14.100
bonds (distance) P-C4' energy: -13.262
flat angles C4'-P-C4' energy: -18.864
flat angles P-C4'-P energy: -7.503
tors. eta vs tors. theta energy: -13.618
Dist. restrs. and SS energy: 4.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 331
Temperature: 0.900000
Total energy: -335.088555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.088555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.281770 (E_RNA)
where:
Base-Base interactions energy: -238.813
where: short stacking energy: -88.376
Base-Backbone interact. energy: -0.167
local terms energy: -96.301821
where:
bonds (distance) C4'-P energy: -19.537
bonds (distance) P-C4' energy: -17.011
flat angles C4'-P-C4' energy: -23.306
flat angles P-C4'-P energy: -14.436
tors. eta vs tors. theta energy: -22.012
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 331
Temperature: 0.964286
Total energy: -321.718804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.718804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.864998 (E_RNA)
where:
Base-Base interactions energy: -222.996
where: short stacking energy: -75.321
Base-Backbone interact. energy: -1.195
local terms energy: -97.674471
where:
bonds (distance) C4'-P energy: -18.962
bonds (distance) P-C4' energy: -22.244
flat angles C4'-P-C4' energy: -22.008
flat angles P-C4'-P energy: -13.056
tors. eta vs tors. theta energy: -21.406
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 331
Temperature: 1.028571
Total energy: -313.318457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.318457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.568728 (E_RNA)
where:
Base-Base interactions energy: -224.276
where: short stacking energy: -89.564
Base-Backbone interact. energy: -0.600
local terms energy: -88.692620
where:
bonds (distance) C4'-P energy: -13.907
bonds (distance) P-C4' energy: -17.657
flat angles C4'-P-C4' energy: -23.592
flat angles P-C4'-P energy: -11.164
tors. eta vs tors. theta energy: -22.372
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 331
Temperature: 1.092857
Total energy: -320.056464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.056464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.237069 (E_RNA)
where:
Base-Base interactions energy: -232.324
where: short stacking energy: -93.659
Base-Backbone interact. energy: -0.626
local terms energy: -87.286392
where:
bonds (distance) C4'-P energy: -14.213
bonds (distance) P-C4' energy: -17.239
flat angles C4'-P-C4' energy: -20.798
flat angles P-C4'-P energy: -10.830
tors. eta vs tors. theta energy: -24.206
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 331
Temperature: 1.157143
Total energy: -301.819712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.819712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.049226 (E_RNA)
where:
Base-Base interactions energy: -213.590
where: short stacking energy: -83.561
Base-Backbone interact. energy: -0.500
local terms energy: -87.959134
where:
bonds (distance) C4'-P energy: -18.735
bonds (distance) P-C4' energy: -22.006
flat angles C4'-P-C4' energy: -19.822
flat angles P-C4'-P energy: -5.434
tors. eta vs tors. theta energy: -21.962
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 331
Temperature: 1.221429
Total energy: -282.201483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.201483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.235110 (E_RNA)
where:
Base-Base interactions energy: -198.311
where: short stacking energy: -69.211
Base-Backbone interact. energy: -0.369
local terms energy: -83.555576
where:
bonds (distance) C4'-P energy: -19.661
bonds (distance) P-C4' energy: -15.239
flat angles C4'-P-C4' energy: -20.445
flat angles P-C4'-P energy: -9.614
tors. eta vs tors. theta energy: -18.596
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 331
Temperature: 1.285714
Total energy: -255.999126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.999126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.059003 (E_RNA)
where:
Base-Base interactions energy: -181.183
where: short stacking energy: -69.496
Base-Backbone interact. energy: -0.573
local terms energy: -80.302991
where:
bonds (distance) C4'-P energy: -21.723
bonds (distance) P-C4' energy: -17.183
flat angles C4'-P-C4' energy: -15.405
flat angles P-C4'-P energy: -9.486
tors. eta vs tors. theta energy: -16.505
Dist. restrs. and SS energy: 6.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 331
Temperature: 1.350000
Total energy: -214.155705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.155705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.711102 (E_RNA)
where:
Base-Base interactions energy: -140.855
where: short stacking energy: -51.853
Base-Backbone interact. energy: -0.941
local terms energy: -74.914667
where:
bonds (distance) C4'-P energy: -18.715
bonds (distance) P-C4' energy: -21.035
flat angles C4'-P-C4' energy: -13.503
flat angles P-C4'-P energy: -9.400
tors. eta vs tors. theta energy: -12.263
Dist. restrs. and SS energy: 2.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -339.900507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.900507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.002372 (E_RNA)
where:
Base-Base interactions energy: -243.888
where: short stacking energy: -90.790
Base-Backbone interact. energy: 0.816
local terms energy: -96.930596
where:
bonds (distance) C4'-P energy: -22.090
bonds (distance) P-C4' energy: -16.453
flat angles C4'-P-C4' energy: -21.389
flat angles P-C4'-P energy: -13.196
tors. eta vs tors. theta energy: -23.802
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 332
Temperature: 0.964286
Total energy: -332.908264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.908264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.952752 (E_RNA)
where:
Base-Base interactions energy: -229.831
where: short stacking energy: -97.612
Base-Backbone interact. energy: 0.792
local terms energy: -103.913371
where:
bonds (distance) C4'-P energy: -20.767
bonds (distance) P-C4' energy: -16.778
flat angles C4'-P-C4' energy: -21.899
flat angles P-C4'-P energy: -16.716
tors. eta vs tors. theta energy: -27.753
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 332
Temperature: 1.028571
Total energy: -312.638260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.638260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.638260 (E_RNA)
where:
Base-Base interactions energy: -222.128
where: short stacking energy: -85.194
Base-Backbone interact. energy: -0.469
local terms energy: -90.041375
where:
bonds (distance) C4'-P energy: -19.251
bonds (distance) P-C4' energy: -22.216
flat angles C4'-P-C4' energy: -21.707
flat angles P-C4'-P energy: -5.631
tors. eta vs tors. theta energy: -21.236
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 332
Temperature: 1.092857
Total energy: -314.481272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.481272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.572503 (E_RNA)
where:
Base-Base interactions energy: -211.680
where: short stacking energy: -75.530
Base-Backbone interact. energy: 0.363
local terms energy: -103.255654
where:
bonds (distance) C4'-P energy: -23.095
bonds (distance) P-C4' energy: -20.743
flat angles C4'-P-C4' energy: -20.811
flat angles P-C4'-P energy: -12.989
tors. eta vs tors. theta energy: -25.617
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 332
Temperature: 1.157143
Total energy: -288.046490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.046490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.046490 (E_RNA)
where:
Base-Base interactions energy: -206.741
where: short stacking energy: -82.270
Base-Backbone interact. energy: -0.393
local terms energy: -80.912436
where:
bonds (distance) C4'-P energy: -14.163
bonds (distance) P-C4' energy: -15.067
flat angles C4'-P-C4' energy: -13.831
flat angles P-C4'-P energy: -15.724
tors. eta vs tors. theta energy: -22.128
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 332
Temperature: 1.221429
Total energy: -274.772560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.772560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.850895 (E_RNA)
where:
Base-Base interactions energy: -194.758
where: short stacking energy: -71.068
Base-Backbone interact. energy: 0.895
local terms energy: -80.988398
where:
bonds (distance) C4'-P energy: -12.631
bonds (distance) P-C4' energy: -18.007
flat angles C4'-P-C4' energy: -21.223
flat angles P-C4'-P energy: -11.546
tors. eta vs tors. theta energy: -17.581
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 332
Temperature: 1.285714
Total energy: -215.377729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.377729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.967555 (E_RNA)
where:
Base-Base interactions energy: -147.322
where: short stacking energy: -67.711
Base-Backbone interact. energy: 1.106
local terms energy: -72.751819
where:
bonds (distance) C4'-P energy: -15.998
bonds (distance) P-C4' energy: -16.994
flat angles C4'-P-C4' energy: -17.413
flat angles P-C4'-P energy: -6.115
tors. eta vs tors. theta energy: -16.232
Dist. restrs. and SS energy: 3.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 332
Temperature: 1.350000
Total energy: -259.659324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.659324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.486592 (E_RNA)
where:
Base-Base interactions energy: -180.087
where: short stacking energy: -73.572
Base-Backbone interact. energy: 1.093
local terms energy: -89.492279
where:
bonds (distance) C4'-P energy: -16.379
bonds (distance) P-C4' energy: -15.139
flat angles C4'-P-C4' energy: -18.357
flat angles P-C4'-P energy: -17.199
tors. eta vs tors. theta energy: -22.419
Dist. restrs. and SS energy: 8.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 333
Temperature: 0.900000
Total energy: -346.399493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.399493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.591833 (E_RNA)
where:
Base-Base interactions energy: -241.086
where: short stacking energy: -89.336
Base-Backbone interact. energy: 0.125
local terms energy: -105.630692
where:
bonds (distance) C4'-P energy: -19.620
bonds (distance) P-C4' energy: -22.247
flat angles C4'-P-C4' energy: -24.140
flat angles P-C4'-P energy: -15.052
tors. eta vs tors. theta energy: -24.571
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 333
Temperature: 0.964286
Total energy: -333.340861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.340861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.366785 (E_RNA)
where:
Base-Base interactions energy: -231.552
where: short stacking energy: -95.764
Base-Backbone interact. energy: -0.987
local terms energy: -100.827970
where:
bonds (distance) C4'-P energy: -19.017
bonds (distance) P-C4' energy: -15.886
flat angles C4'-P-C4' energy: -19.821
flat angles P-C4'-P energy: -16.969
tors. eta vs tors. theta energy: -29.134
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 333
Temperature: 1.028571
Total energy: -303.513402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.513402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.647207 (E_RNA)
where:
Base-Base interactions energy: -222.343
where: short stacking energy: -80.579
Base-Backbone interact. energy: -1.548
local terms energy: -79.756400
where:
bonds (distance) C4'-P energy: -16.679
bonds (distance) P-C4' energy: -19.139
flat angles C4'-P-C4' energy: -16.769
flat angles P-C4'-P energy: -8.121
tors. eta vs tors. theta energy: -19.049
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 333
Temperature: 1.092857
Total energy: -317.483370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.483370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.685713 (E_RNA)
where:
Base-Base interactions energy: -228.062
where: short stacking energy: -84.568
Base-Backbone interact. energy: -0.267
local terms energy: -89.356826
where:
bonds (distance) C4'-P energy: -18.887
bonds (distance) P-C4' energy: -18.748
flat angles C4'-P-C4' energy: -17.833
flat angles P-C4'-P energy: -11.071
tors. eta vs tors. theta energy: -22.818
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 333
Temperature: 1.157143
Total energy: -310.691533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.691533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.711657 (E_RNA)
where:
Base-Base interactions energy: -223.396
where: short stacking energy: -91.913
Base-Backbone interact. energy: -1.189
local terms energy: -86.126903
where:
bonds (distance) C4'-P energy: -11.816
bonds (distance) P-C4' energy: -19.660
flat angles C4'-P-C4' energy: -16.838
flat angles P-C4'-P energy: -14.612
tors. eta vs tors. theta energy: -23.202
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 333
Temperature: 1.221429
Total energy: -279.019792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.019792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.266972 (E_RNA)
where:
Base-Base interactions energy: -195.918
where: short stacking energy: -74.227
Base-Backbone interact. energy: 0.339
local terms energy: -83.687955
where:
bonds (distance) C4'-P energy: -18.697
bonds (distance) P-C4' energy: -17.630
flat angles C4'-P-C4' energy: -18.245
flat angles P-C4'-P energy: -13.332
tors. eta vs tors. theta energy: -15.784
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 333
Temperature: 1.285714
Total energy: -213.361616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.361616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.695754 (E_RNA)
where:
Base-Base interactions energy: -150.827
where: short stacking energy: -65.126
Base-Backbone interact. energy: -0.854
local terms energy: -68.014480
where:
bonds (distance) C4'-P energy: -8.934
bonds (distance) P-C4' energy: -17.104
flat angles C4'-P-C4' energy: -15.078
flat angles P-C4'-P energy: -7.043
tors. eta vs tors. theta energy: -19.854
Dist. restrs. and SS energy: 6.334 (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: 1
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -251.864145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.864145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.607071 (E_RNA)
where:
Base-Base interactions energy: -177.442
where: short stacking energy: -71.151
Base-Backbone interact. energy: -0.940
local terms energy: -78.225082
where:
bonds (distance) C4'-P energy: -14.367
bonds (distance) P-C4' energy: -14.784
flat angles C4'-P-C4' energy: -18.608
flat angles P-C4'-P energy: -11.908
tors. eta vs tors. theta energy: -18.557
Dist. restrs. and SS energy: 4.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -343.283587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.283587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.296490 (E_RNA)
where:
Base-Base interactions energy: -244.784
where: short stacking energy: -97.492
Base-Backbone interact. energy: -0.136
local terms energy: -98.376884
where:
bonds (distance) C4'-P energy: -20.262
bonds (distance) P-C4' energy: -20.551
flat angles C4'-P-C4' energy: -20.751
flat angles P-C4'-P energy: -15.583
tors. eta vs tors. theta energy: -21.230
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 334
Temperature: 0.964286
Total energy: -321.369248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.369248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.457428 (E_RNA)
where:
Base-Base interactions energy: -232.907
where: short stacking energy: -98.456
Base-Backbone interact. energy: -0.370
local terms energy: -88.179913
where:
bonds (distance) C4'-P energy: -16.803
bonds (distance) P-C4' energy: -15.887
flat angles C4'-P-C4' energy: -20.374
flat angles P-C4'-P energy: -9.097
tors. eta vs tors. theta energy: -26.018
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 334
Temperature: 1.028571
Total energy: -323.817835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.817835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.955461 (E_RNA)
where:
Base-Base interactions energy: -227.678
where: short stacking energy: -92.972
Base-Backbone interact. energy: -0.689
local terms energy: -95.588359
where:
bonds (distance) C4'-P energy: -20.547
bonds (distance) P-C4' energy: -18.227
flat angles C4'-P-C4' energy: -21.586
flat angles P-C4'-P energy: -13.214
tors. eta vs tors. theta energy: -22.015
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 334
Temperature: 1.092857
Total energy: -288.047439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.047439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.411125 (E_RNA)
where:
Base-Base interactions energy: -210.843
where: short stacking energy: -79.099
Base-Backbone interact. energy: -0.978
local terms energy: -76.590495
where:
bonds (distance) C4'-P energy: -15.233
bonds (distance) P-C4' energy: -16.662
flat angles C4'-P-C4' energy: -12.376
flat angles P-C4'-P energy: -16.516
tors. eta vs tors. theta energy: -15.803
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 334
Temperature: 1.157143
Total energy: -311.027810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.027810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.338589 (E_RNA)
where:
Base-Base interactions energy: -223.867
where: short stacking energy: -87.456
Base-Backbone interact. energy: -0.375
local terms energy: -87.095877
where:
bonds (distance) C4'-P energy: -12.867
bonds (distance) P-C4' energy: -14.531
flat angles C4'-P-C4' energy: -22.234
flat angles P-C4'-P energy: -15.619
tors. eta vs tors. theta energy: -21.845
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 334
Temperature: 1.221429
Total energy: -280.989615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.989615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.253743 (E_RNA)
where:
Base-Base interactions energy: -192.855
where: short stacking energy: -68.309
Base-Backbone interact. energy: -0.654
local terms energy: -87.743850
where:
bonds (distance) C4'-P energy: -16.697
bonds (distance) P-C4' energy: -19.731
flat angles C4'-P-C4' energy: -21.582
flat angles P-C4'-P energy: -13.764
tors. eta vs tors. theta energy: -15.970
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 334
Temperature: 1.285714
Total energy: -231.380987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.380987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.702978 (E_RNA)
where:
Base-Base interactions energy: -157.101
where: short stacking energy: -58.979
Base-Backbone interact. energy: -1.756
local terms energy: -78.845967
where:
bonds (distance) C4'-P energy: -19.575
bonds (distance) P-C4' energy: -15.870
flat angles C4'-P-C4' energy: -18.133
flat angles P-C4'-P energy: -10.408
tors. eta vs tors. theta energy: -14.860
Dist. restrs. and SS energy: 6.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -194.667594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.667594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.877128 (E_RNA)
where:
Base-Base interactions energy: -141.156
where: short stacking energy: -50.195
Base-Backbone interact. energy: -0.239
local terms energy: -57.481821
where:
bonds (distance) C4'-P energy: -16.415
bonds (distance) P-C4' energy: -12.491
flat angles C4'-P-C4' energy: -15.102
flat angles P-C4'-P energy: -6.259
tors. eta vs tors. theta energy: -7.214
Dist. restrs. and SS energy: 4.210 (S_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: 335
Temperature: 0.900000
Total energy: -340.425320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.425320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.426271 (E_RNA)
where:
Base-Base interactions energy: -241.567
where: short stacking energy: -89.126
Base-Backbone interact. energy: 0.070
local terms energy: -98.928971
where:
bonds (distance) C4'-P energy: -19.053
bonds (distance) P-C4' energy: -18.638
flat angles C4'-P-C4' energy: -22.402
flat angles P-C4'-P energy: -13.963
tors. eta vs tors. theta energy: -24.873
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 335
Temperature: 0.964286
Total energy: -333.547333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.547333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.707704 (E_RNA)
where:
Base-Base interactions energy: -239.443
where: short stacking energy: -94.402
Base-Backbone interact. energy: -0.206
local terms energy: -94.059117
where:
bonds (distance) C4'-P energy: -19.758
bonds (distance) P-C4' energy: -17.474
flat angles C4'-P-C4' energy: -18.347
flat angles P-C4'-P energy: -14.201
tors. eta vs tors. theta energy: -24.279
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 335
Temperature: 1.028571
Total energy: -319.185033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.185033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.456766 (E_RNA)
where:
Base-Base interactions energy: -227.047
where: short stacking energy: -82.530
Base-Backbone interact. energy: -0.436
local terms energy: -91.974496
where:
bonds (distance) C4'-P energy: -17.621
bonds (distance) P-C4' energy: -18.812
flat angles C4'-P-C4' energy: -18.260
flat angles P-C4'-P energy: -13.201
tors. eta vs tors. theta energy: -24.081
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 335
Temperature: 1.092857
Total energy: -291.592726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.592726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.035003 (E_RNA)
where:
Base-Base interactions energy: -208.358
where: short stacking energy: -73.143
Base-Backbone interact. energy: -0.392
local terms energy: -83.284763
where:
bonds (distance) C4'-P energy: -17.923
bonds (distance) P-C4' energy: -13.631
flat angles C4'-P-C4' energy: -19.745
flat angles P-C4'-P energy: -11.739
tors. eta vs tors. theta energy: -20.247
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 335
Temperature: 1.157143
Total energy: -320.857215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.857215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.857524 (E_RNA)
where:
Base-Base interactions energy: -223.603
where: short stacking energy: -75.056
Base-Backbone interact. energy: -0.415
local terms energy: -96.839793
where:
bonds (distance) C4'-P energy: -18.961
bonds (distance) P-C4' energy: -19.441
flat angles C4'-P-C4' energy: -22.007
flat angles P-C4'-P energy: -16.137
tors. eta vs tors. theta energy: -20.293
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 335
Temperature: 1.221429
Total energy: -272.516936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.516936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.845036 (E_RNA)
where:
Base-Base interactions energy: -190.297
where: short stacking energy: -74.784
Base-Backbone interact. energy: -0.347
local terms energy: -82.201037
where:
bonds (distance) C4'-P energy: -13.510
bonds (distance) P-C4' energy: -19.193
flat angles C4'-P-C4' energy: -21.969
flat angles P-C4'-P energy: -13.924
tors. eta vs tors. theta energy: -13.605
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 335
Temperature: 1.285714
Total energy: -246.895081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.895081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.232479 (E_RNA)
where:
Base-Base interactions energy: -165.873
where: short stacking energy: -60.362
Base-Backbone interact. energy: -0.615
local terms energy: -90.745019
where:
bonds (distance) C4'-P energy: -19.696
bonds (distance) P-C4' energy: -20.631
flat angles C4'-P-C4' energy: -20.982
flat angles P-C4'-P energy: -10.182
tors. eta vs tors. theta energy: -19.255
Dist. restrs. and SS energy: 10.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -199.323649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.323649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.443142 (E_RNA)
where:
Base-Base interactions energy: -143.297
where: short stacking energy: -47.898
Base-Backbone interact. energy: -0.626
local terms energy: -60.520450
where:
bonds (distance) C4'-P energy: -17.717
bonds (distance) P-C4' energy: -12.397
flat angles C4'-P-C4' energy: -14.833
flat angles P-C4'-P energy: -4.801
tors. eta vs tors. theta energy: -10.773
Dist. restrs. and SS energy: 5.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -346.207444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.207444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.270305 (E_RNA)
where:
Base-Base interactions energy: -251.461
where: short stacking energy: -91.412
Base-Backbone interact. energy: 1.556
local terms energy: -96.365091
where:
bonds (distance) C4'-P energy: -11.841
bonds (distance) P-C4' energy: -19.069
flat angles C4'-P-C4' energy: -21.076
flat angles P-C4'-P energy: -17.514
tors. eta vs tors. theta energy: -26.866
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 336
Temperature: 0.964286
Total energy: -326.119017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.119017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.340382 (E_RNA)
where:
Base-Base interactions energy: -231.218
where: short stacking energy: -89.151
Base-Backbone interact. energy: -0.615
local terms energy: -94.507925
where:
bonds (distance) C4'-P energy: -19.781
bonds (distance) P-C4' energy: -22.824
flat angles C4'-P-C4' energy: -16.723
flat angles P-C4'-P energy: -14.100
tors. eta vs tors. theta energy: -21.079
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 336
Temperature: 1.028571
Total energy: -319.158928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.158928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.172024 (E_RNA)
where:
Base-Base interactions energy: -226.646
where: short stacking energy: -89.577
Base-Backbone interact. energy: -0.811
local terms energy: -91.715953
where:
bonds (distance) C4'-P energy: -17.682
bonds (distance) P-C4' energy: -21.023
flat angles C4'-P-C4' energy: -21.138
flat angles P-C4'-P energy: -6.869
tors. eta vs tors. theta energy: -25.003
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 336
Temperature: 1.092857
Total energy: -293.783317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.783317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.245165 (E_RNA)
where:
Base-Base interactions energy: -208.289
where: short stacking energy: -75.998
Base-Backbone interact. energy: -0.820
local terms energy: -85.135418
where:
bonds (distance) C4'-P energy: -18.639
bonds (distance) P-C4' energy: -20.256
flat angles C4'-P-C4' energy: -19.211
flat angles P-C4'-P energy: -12.509
tors. eta vs tors. theta energy: -14.521
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 336
Temperature: 1.157143
Total energy: -309.017372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.017372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.304397 (E_RNA)
where:
Base-Base interactions energy: -231.465
where: short stacking energy: -89.693
Base-Backbone interact. energy: 0.273
local terms energy: -78.111964
where:
bonds (distance) C4'-P energy: -14.827
bonds (distance) P-C4' energy: -14.944
flat angles C4'-P-C4' energy: -21.444
flat angles P-C4'-P energy: -6.753
tors. eta vs tors. theta energy: -20.144
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 336
Temperature: 1.221429
Total energy: -272.715940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.715940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.846940 (E_RNA)
where:
Base-Base interactions energy: -195.817
where: short stacking energy: -71.809
Base-Backbone interact. energy: 0.474
local terms energy: -77.503309
where:
bonds (distance) C4'-P energy: -14.623
bonds (distance) P-C4' energy: -16.661
flat angles C4'-P-C4' energy: -18.008
flat angles P-C4'-P energy: -12.025
tors. eta vs tors. theta energy: -16.187
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 336
Temperature: 1.285714
Total energy: -247.650872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.650872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.731290 (E_RNA)
where:
Base-Base interactions energy: -180.892
where: short stacking energy: -72.169
Base-Backbone interact. energy: -0.220
local terms energy: -70.619155
where:
bonds (distance) C4'-P energy: -19.959
bonds (distance) P-C4' energy: -19.954
flat angles C4'-P-C4' energy: -2.210
flat angles P-C4'-P energy: -9.768
tors. eta vs tors. theta energy: -18.728
Dist. restrs. and SS energy: 4.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -190.992336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.992336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.718438 (E_RNA)
where:
Base-Base interactions energy: -130.377
where: short stacking energy: -59.266
Base-Backbone interact. energy: -0.644
local terms energy: -65.696781
where:
bonds (distance) C4'-P energy: -12.632
bonds (distance) P-C4' energy: -16.105
flat angles C4'-P-C4' energy: -17.615
flat angles P-C4'-P energy: -9.214
tors. eta vs tors. theta energy: -10.131
Dist. restrs. and SS energy: 5.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 337
Temperature: 0.900000
Total energy: -357.267277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.267277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.309365 (E_RNA)
where:
Base-Base interactions energy: -253.171
where: short stacking energy: -95.684
Base-Backbone interact. energy: -0.230
local terms energy: -103.908293
where:
bonds (distance) C4'-P energy: -19.285
bonds (distance) P-C4' energy: -19.210
flat angles C4'-P-C4' energy: -22.610
flat angles P-C4'-P energy: -15.352
tors. eta vs tors. theta energy: -27.451
Dist. restrs. and SS energy: 0.042 (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: 7
=====================================
Write number: 337
Temperature: 0.964286
Total energy: -334.400408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.400408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.493250 (E_RNA)
where:
Base-Base interactions energy: -241.861
where: short stacking energy: -103.984
Base-Backbone interact. energy: -0.612
local terms energy: -92.020702
where:
bonds (distance) C4'-P energy: -17.169
bonds (distance) P-C4' energy: -18.433
flat angles C4'-P-C4' energy: -21.912
flat angles P-C4'-P energy: -9.229
tors. eta vs tors. theta energy: -25.276
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 337
Temperature: 1.028571
Total energy: -315.427416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.427416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.480497 (E_RNA)
where:
Base-Base interactions energy: -224.672
where: short stacking energy: -90.821
Base-Backbone interact. energy: -0.845
local terms energy: -89.964016
where:
bonds (distance) C4'-P energy: -19.503
bonds (distance) P-C4' energy: -15.050
flat angles C4'-P-C4' energy: -17.259
flat angles P-C4'-P energy: -13.464
tors. eta vs tors. theta energy: -24.688
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 337
Temperature: 1.092857
Total energy: -322.791327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.791327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.845979 (E_RNA)
where:
Base-Base interactions energy: -234.053
where: short stacking energy: -87.912
Base-Backbone interact. energy: 1.850
local terms energy: -90.643488
where:
bonds (distance) C4'-P energy: -18.227
bonds (distance) P-C4' energy: -19.862
flat angles C4'-P-C4' energy: -19.294
flat angles P-C4'-P energy: -11.955
tors. eta vs tors. theta energy: -21.306
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 337
Temperature: 1.157143
Total energy: -300.225423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.225423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.821930 (E_RNA)
where:
Base-Base interactions energy: -209.575
where: short stacking energy: -87.296
Base-Backbone interact. energy: 1.042
local terms energy: -92.289457
where:
bonds (distance) C4'-P energy: -19.035
bonds (distance) P-C4' energy: -15.722
flat angles C4'-P-C4' energy: -22.287
flat angles P-C4'-P energy: -15.705
tors. eta vs tors. theta energy: -19.541
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 337
Temperature: 1.221429
Total energy: -270.766205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.766205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.781214 (E_RNA)
where:
Base-Base interactions energy: -198.279
where: short stacking energy: -70.442
Base-Backbone interact. energy: 1.888
local terms energy: -74.389504
where:
bonds (distance) C4'-P energy: -12.989
bonds (distance) P-C4' energy: -17.749
flat angles C4'-P-C4' energy: -14.042
flat angles P-C4'-P energy: -15.704
tors. eta vs tors. theta energy: -13.906
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 337
Temperature: 1.285714
Total energy: -254.357009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.357009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.641313 (E_RNA)
where:
Base-Base interactions energy: -176.059
where: short stacking energy: -62.564
Base-Backbone interact. energy: -0.647
local terms energy: -84.935491
where:
bonds (distance) C4'-P energy: -18.452
bonds (distance) P-C4' energy: -15.279
flat angles C4'-P-C4' energy: -16.249
flat angles P-C4'-P energy: -14.799
tors. eta vs tors. theta energy: -20.156
Dist. restrs. and SS energy: 7.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -218.250514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.250514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.012976 (E_RNA)
where:
Base-Base interactions energy: -155.433
where: short stacking energy: -56.158
Base-Backbone interact. energy: -0.851
local terms energy: -63.728676
where:
bonds (distance) C4'-P energy: -13.825
bonds (distance) P-C4' energy: -17.703
flat angles C4'-P-C4' energy: -9.819
flat angles P-C4'-P energy: -12.186
tors. eta vs tors. theta energy: -10.195
Dist. restrs. and SS energy: 1.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 338
Temperature: 0.900000
Total energy: -360.035060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.035060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.040557 (E_RNA)
where:
Base-Base interactions energy: -256.772
where: short stacking energy: -98.627
Base-Backbone interact. energy: -0.238
local terms energy: -103.031169
where:
bonds (distance) C4'-P energy: -20.510
bonds (distance) P-C4' energy: -19.739
flat angles C4'-P-C4' energy: -21.192
flat angles P-C4'-P energy: -14.763
tors. eta vs tors. theta energy: -26.826
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 338
Temperature: 0.964286
Total energy: -332.016804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.016804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.058011 (E_RNA)
where:
Base-Base interactions energy: -232.639
where: short stacking energy: -92.318
Base-Backbone interact. energy: -0.562
local terms energy: -98.857406
where:
bonds (distance) C4'-P energy: -19.144
bonds (distance) P-C4' energy: -21.181
flat angles C4'-P-C4' energy: -19.039
flat angles P-C4'-P energy: -12.914
tors. eta vs tors. theta energy: -26.580
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 338
Temperature: 1.028571
Total energy: -324.380954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.380954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.467713 (E_RNA)
where:
Base-Base interactions energy: -231.410
where: short stacking energy: -84.873
Base-Backbone interact. energy: -0.546
local terms energy: -92.511499
where:
bonds (distance) C4'-P energy: -20.520
bonds (distance) P-C4' energy: -20.336
flat angles C4'-P-C4' energy: -19.928
flat angles P-C4'-P energy: -12.082
tors. eta vs tors. theta energy: -19.645
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 338
Temperature: 1.092857
Total energy: -308.450971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.450971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.685303 (E_RNA)
where:
Base-Base interactions energy: -214.997
where: short stacking energy: -80.329
Base-Backbone interact. energy: -0.589
local terms energy: -93.099507
where:
bonds (distance) C4'-P energy: -20.267
bonds (distance) P-C4' energy: -17.618
flat angles C4'-P-C4' energy: -21.402
flat angles P-C4'-P energy: -11.339
tors. eta vs tors. theta energy: -22.474
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 338
Temperature: 1.157143
Total energy: -301.598765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.598765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.799124 (E_RNA)
where:
Base-Base interactions energy: -215.866
where: short stacking energy: -85.568
Base-Backbone interact. energy: -1.517
local terms energy: -84.415679
where:
bonds (distance) C4'-P energy: -13.580
bonds (distance) P-C4' energy: -16.439
flat angles C4'-P-C4' energy: -18.202
flat angles P-C4'-P energy: -15.695
tors. eta vs tors. theta energy: -20.499
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 338
Temperature: 1.221429
Total energy: -266.098856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.098856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.178607 (E_RNA)
where:
Base-Base interactions energy: -193.195
where: short stacking energy: -69.347
Base-Backbone interact. energy: 0.762
local terms energy: -73.746355
where:
bonds (distance) C4'-P energy: -13.991
bonds (distance) P-C4' energy: -17.172
flat angles C4'-P-C4' energy: -17.515
flat angles P-C4'-P energy: -12.422
tors. eta vs tors. theta energy: -12.647
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 338
Temperature: 1.285714
Total energy: -262.242755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.242755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.674550 (E_RNA)
where:
Base-Base interactions energy: -196.895
where: short stacking energy: -81.078
Base-Backbone interact. energy: -0.023
local terms energy: -73.756672
where:
bonds (distance) C4'-P energy: -17.848
bonds (distance) P-C4' energy: -15.635
flat angles C4'-P-C4' energy: -9.595
flat angles P-C4'-P energy: -8.282
tors. eta vs tors. theta energy: -22.396
Dist. restrs. and SS energy: 8.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -213.079864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.079864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.254923 (E_RNA)
where:
Base-Base interactions energy: -149.913
where: short stacking energy: -55.388
Base-Backbone interact. energy: 1.407
local terms energy: -67.748498
where:
bonds (distance) C4'-P energy: -14.988
bonds (distance) P-C4' energy: -18.036
flat angles C4'-P-C4' energy: -16.168
flat angles P-C4'-P energy: -6.971
tors. eta vs tors. theta energy: -11.585
Dist. restrs. and SS energy: 3.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 339
Temperature: 0.900000
Total energy: -342.557910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.557910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.659309 (E_RNA)
where:
Base-Base interactions energy: -247.872
where: short stacking energy: -97.047
Base-Backbone interact. energy: -0.481
local terms energy: -94.306284
where:
bonds (distance) C4'-P energy: -13.879
bonds (distance) P-C4' energy: -20.445
flat angles C4'-P-C4' energy: -19.591
flat angles P-C4'-P energy: -14.658
tors. eta vs tors. theta energy: -25.733
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 339
Temperature: 0.964286
Total energy: -321.329514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.329514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.459612 (E_RNA)
where:
Base-Base interactions energy: -224.296
where: short stacking energy: -96.562
Base-Backbone interact. energy: -0.231
local terms energy: -96.932725
where:
bonds (distance) C4'-P energy: -18.415
bonds (distance) P-C4' energy: -20.217
flat angles C4'-P-C4' energy: -20.592
flat angles P-C4'-P energy: -11.776
tors. eta vs tors. theta energy: -25.932
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 339
Temperature: 1.028571
Total energy: -322.056057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.056057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.342860 (E_RNA)
where:
Base-Base interactions energy: -230.389
where: short stacking energy: -91.222
Base-Backbone interact. energy: -0.686
local terms energy: -91.267627
where:
bonds (distance) C4'-P energy: -17.865
bonds (distance) P-C4' energy: -16.750
flat angles C4'-P-C4' energy: -19.373
flat angles P-C4'-P energy: -14.709
tors. eta vs tors. theta energy: -22.571
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 339
Temperature: 1.092857
Total energy: -314.243335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.243335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.421935 (E_RNA)
where:
Base-Base interactions energy: -219.033
where: short stacking energy: -89.382
Base-Backbone interact. energy: -1.403
local terms energy: -93.985526
where:
bonds (distance) C4'-P energy: -18.785
bonds (distance) P-C4' energy: -17.405
flat angles C4'-P-C4' energy: -20.887
flat angles P-C4'-P energy: -11.607
tors. eta vs tors. theta energy: -25.301
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 339
Temperature: 1.157143
Total energy: -306.551252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.551252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.817767 (E_RNA)
where:
Base-Base interactions energy: -223.877
where: short stacking energy: -89.038
Base-Backbone interact. energy: -1.613
local terms energy: -81.328121
where:
bonds (distance) C4'-P energy: -15.206
bonds (distance) P-C4' energy: -10.716
flat angles C4'-P-C4' energy: -20.526
flat angles P-C4'-P energy: -12.907
tors. eta vs tors. theta energy: -21.973
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 339
Temperature: 1.221429
Total energy: -263.612547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.612547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.225640 (E_RNA)
where:
Base-Base interactions energy: -198.214
where: short stacking energy: -78.773
Base-Backbone interact. energy: -0.409
local terms energy: -72.602987
where:
bonds (distance) C4'-P energy: -10.116
bonds (distance) P-C4' energy: -18.375
flat angles C4'-P-C4' energy: -14.257
flat angles P-C4'-P energy: -9.081
tors. eta vs tors. theta energy: -20.774
Dist. restrs. and SS energy: 7.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 339
Temperature: 1.285714
Total energy: -263.791775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.791775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.903919 (E_RNA)
where:
Base-Base interactions energy: -186.607
where: short stacking energy: -65.723
Base-Backbone interact. energy: 0.902
local terms energy: -78.198833
where:
bonds (distance) C4'-P energy: -13.643
bonds (distance) P-C4' energy: -21.916
flat angles C4'-P-C4' energy: -17.194
flat angles P-C4'-P energy: -7.884
tors. eta vs tors. theta energy: -17.563
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -221.272339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.272339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.532193 (E_RNA)
where:
Base-Base interactions energy: -150.525
where: short stacking energy: -64.907
Base-Backbone interact. energy: -0.256
local terms energy: -73.750446
where:
bonds (distance) C4'-P energy: -22.303
bonds (distance) P-C4' energy: -11.560
flat angles C4'-P-C4' energy: -19.200
flat angles P-C4'-P energy: -7.932
tors. eta vs tors. theta energy: -12.755
Dist. restrs. and SS energy: 3.260 (S_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: 340
Temperature: 0.900000
Total energy: -344.948101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.948101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.050455 (E_RNA)
where:
Base-Base interactions energy: -243.062
where: short stacking energy: -96.828
Base-Backbone interact. energy: -0.847
local terms energy: -101.142080
where:
bonds (distance) C4'-P energy: -22.987
bonds (distance) P-C4' energy: -18.432
flat angles C4'-P-C4' energy: -21.328
flat angles P-C4'-P energy: -14.295
tors. eta vs tors. theta energy: -24.099
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 340
Temperature: 0.964286
Total energy: -319.524582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.524582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.571221 (E_RNA)
where:
Base-Base interactions energy: -226.661
where: short stacking energy: -86.420
Base-Backbone interact. energy: -0.552
local terms energy: -92.357729
where:
bonds (distance) C4'-P energy: -18.787
bonds (distance) P-C4' energy: -22.169
flat angles C4'-P-C4' energy: -18.805
flat angles P-C4'-P energy: -11.659
tors. eta vs tors. theta energy: -20.937
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 340
Temperature: 1.028571
Total energy: -318.159417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.159417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.175381 (E_RNA)
where:
Base-Base interactions energy: -221.127
where: short stacking energy: -84.623
Base-Backbone interact. energy: -0.834
local terms energy: -96.214622
where:
bonds (distance) C4'-P energy: -18.784
bonds (distance) P-C4' energy: -18.695
flat angles C4'-P-C4' energy: -15.963
flat angles P-C4'-P energy: -17.716
tors. eta vs tors. theta energy: -25.056
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 340
Temperature: 1.092857
Total energy: -313.677077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.677077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.862950 (E_RNA)
where:
Base-Base interactions energy: -233.496
where: short stacking energy: -90.332
Base-Backbone interact. energy: -0.148
local terms energy: -80.219337
where:
bonds (distance) C4'-P energy: -20.390
bonds (distance) P-C4' energy: -16.056
flat angles C4'-P-C4' energy: -19.821
flat angles P-C4'-P energy: -5.457
tors. eta vs tors. theta energy: -18.495
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 340
Temperature: 1.157143
Total energy: -291.777607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.777607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.881110 (E_RNA)
where:
Base-Base interactions energy: -209.872
where: short stacking energy: -83.748
Base-Backbone interact. energy: 1.641
local terms energy: -83.649766
where:
bonds (distance) C4'-P energy: -16.488
bonds (distance) P-C4' energy: -20.535
flat angles C4'-P-C4' energy: -15.882
flat angles P-C4'-P energy: -11.080
tors. eta vs tors. theta energy: -19.665
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 340
Temperature: 1.221429
Total energy: -259.978143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.978143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.363139 (E_RNA)
where:
Base-Base interactions energy: -184.388
where: short stacking energy: -79.725
Base-Backbone interact. energy: 0.051
local terms energy: -85.026047
where:
bonds (distance) C4'-P energy: -15.084
bonds (distance) P-C4' energy: -22.435
flat angles C4'-P-C4' energy: -18.501
flat angles P-C4'-P energy: -11.913
tors. eta vs tors. theta energy: -17.093
Dist. restrs. and SS energy: 9.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 340
Temperature: 1.285714
Total energy: -257.197094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.197094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.328191 (E_RNA)
where:
Base-Base interactions energy: -197.228
where: short stacking energy: -70.975
Base-Backbone interact. energy: -0.620
local terms energy: -59.480092
where:
bonds (distance) C4'-P energy: -9.084
bonds (distance) P-C4' energy: -11.338
flat angles C4'-P-C4' energy: -19.228
flat angles P-C4'-P energy: -9.200
tors. eta vs tors. theta energy: -10.630
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -187.519083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.519083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.063481 (E_RNA)
where:
Base-Base interactions energy: -129.342
where: short stacking energy: -40.569
Base-Backbone interact. energy: -0.464
local terms energy: -60.257804
where:
bonds (distance) C4'-P energy: -21.300
bonds (distance) P-C4' energy: -20.411
flat angles C4'-P-C4' energy: -10.684
flat angles P-C4'-P energy: -5.193
tors. eta vs tors. theta energy: -2.670
Dist. restrs. and SS energy: 2.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 341
Temperature: 0.900000
Total energy: -346.429647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.429647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.493547 (E_RNA)
where:
Base-Base interactions energy: -249.225
where: short stacking energy: -98.281
Base-Backbone interact. energy: -0.264
local terms energy: -97.005228
where:
bonds (distance) C4'-P energy: -16.291
bonds (distance) P-C4' energy: -18.567
flat angles C4'-P-C4' energy: -20.528
flat angles P-C4'-P energy: -15.560
tors. eta vs tors. theta energy: -26.059
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 341
Temperature: 0.964286
Total energy: -314.416718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.416718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.491141 (E_RNA)
where:
Base-Base interactions energy: -233.065
where: short stacking energy: -90.305
Base-Backbone interact. energy: -1.523
local terms energy: -79.902802
where:
bonds (distance) C4'-P energy: -14.570
bonds (distance) P-C4' energy: -15.172
flat angles C4'-P-C4' energy: -14.037
flat angles P-C4'-P energy: -13.936
tors. eta vs tors. theta energy: -22.188
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 341
Temperature: 1.028571
Total energy: -313.380074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.380074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.467773 (E_RNA)
where:
Base-Base interactions energy: -222.592
where: short stacking energy: -89.504
Base-Backbone interact. energy: -0.459
local terms energy: -90.417453
where:
bonds (distance) C4'-P energy: -16.758
bonds (distance) P-C4' energy: -20.004
flat angles C4'-P-C4' energy: -17.495
flat angles P-C4'-P energy: -13.290
tors. eta vs tors. theta energy: -22.871
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 341
Temperature: 1.092857
Total energy: -303.525300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.525300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.687266 (E_RNA)
where:
Base-Base interactions energy: -222.198
where: short stacking energy: -83.721
Base-Backbone interact. energy: 0.113
local terms energy: -81.601907
where:
bonds (distance) C4'-P energy: -16.991
bonds (distance) P-C4' energy: -14.263
flat angles C4'-P-C4' energy: -20.407
flat angles P-C4'-P energy: -10.497
tors. eta vs tors. theta energy: -19.443
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 341
Temperature: 1.157143
Total energy: -293.882703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.882703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.048994 (E_RNA)
where:
Base-Base interactions energy: -215.668
where: short stacking energy: -87.254
Base-Backbone interact. energy: -0.923
local terms energy: -77.458004
where:
bonds (distance) C4'-P energy: -12.534
bonds (distance) P-C4' energy: -17.714
flat angles C4'-P-C4' energy: -14.553
flat angles P-C4'-P energy: -13.198
tors. eta vs tors. theta energy: -19.459
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 341
Temperature: 1.221429
Total energy: -260.404131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.404131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.606168 (E_RNA)
where:
Base-Base interactions energy: -193.149
where: short stacking energy: -75.290
Base-Backbone interact. energy: -0.326
local terms energy: -74.130812
where:
bonds (distance) C4'-P energy: -16.481
bonds (distance) P-C4' energy: -16.941
flat angles C4'-P-C4' energy: -15.327
flat angles P-C4'-P energy: -6.762
tors. eta vs tors. theta energy: -18.620
Dist. restrs. and SS energy: 7.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 341
Temperature: 1.285714
Total energy: -240.748419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.748419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.078686 (E_RNA)
where:
Base-Base interactions energy: -171.622
where: short stacking energy: -64.089
Base-Backbone interact. energy: -0.110
local terms energy: -69.346166
where:
bonds (distance) C4'-P energy: -16.028
bonds (distance) P-C4' energy: -21.345
flat angles C4'-P-C4' energy: -11.703
flat angles P-C4'-P energy: -6.991
tors. eta vs tors. theta energy: -13.278
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 341
Temperature: 1.350000
Total energy: -199.085423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.085423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.896772 (E_RNA)
where:
Base-Base interactions energy: -150.837
where: short stacking energy: -61.268
Base-Backbone interact. energy: 1.173
local terms energy: -58.232262
where:
bonds (distance) C4'-P energy: -10.515
bonds (distance) P-C4' energy: -14.411
flat angles C4'-P-C4' energy: -19.123
flat angles P-C4'-P energy: -4.808
tors. eta vs tors. theta energy: -9.374
Dist. restrs. and SS energy: 8.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 342
Temperature: 0.900000
Total energy: -341.314199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.314199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.359330 (E_RNA)
where:
Base-Base interactions energy: -248.009
where: short stacking energy: -92.016
Base-Backbone interact. energy: 0.559
local terms energy: -93.909695
where:
bonds (distance) C4'-P energy: -14.248
bonds (distance) P-C4' energy: -18.531
flat angles C4'-P-C4' energy: -20.584
flat angles P-C4'-P energy: -17.393
tors. eta vs tors. theta energy: -23.154
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 342
Temperature: 0.964286
Total energy: -316.173411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.173411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.418136 (E_RNA)
where:
Base-Base interactions energy: -229.249
where: short stacking energy: -85.626
Base-Backbone interact. energy: 1.825
local terms energy: -88.994070
where:
bonds (distance) C4'-P energy: -15.324
bonds (distance) P-C4' energy: -17.007
flat angles C4'-P-C4' energy: -18.812
flat angles P-C4'-P energy: -14.193
tors. eta vs tors. theta energy: -23.657
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 342
Temperature: 1.028571
Total energy: -313.506830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.506830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.556749 (E_RNA)
where:
Base-Base interactions energy: -221.906
where: short stacking energy: -85.816
Base-Backbone interact. energy: 2.443
local terms energy: -94.094014
where:
bonds (distance) C4'-P energy: -15.536
bonds (distance) P-C4' energy: -22.026
flat angles C4'-P-C4' energy: -19.314
flat angles P-C4'-P energy: -14.658
tors. eta vs tors. theta energy: -22.559
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 342
Temperature: 1.092857
Total energy: -308.271154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.271154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.319669 (E_RNA)
where:
Base-Base interactions energy: -226.236
where: short stacking energy: -91.047
Base-Backbone interact. energy: -0.295
local terms energy: -81.788678
where:
bonds (distance) C4'-P energy: -15.913
bonds (distance) P-C4' energy: -16.030
flat angles C4'-P-C4' energy: -18.260
flat angles P-C4'-P energy: -7.492
tors. eta vs tors. theta energy: -24.094
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 342
Temperature: 1.157143
Total energy: -309.164171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.164171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.202460 (E_RNA)
where:
Base-Base interactions energy: -225.846
where: short stacking energy: -84.642
Base-Backbone interact. energy: -0.616
local terms energy: -82.740858
where:
bonds (distance) C4'-P energy: -17.158
bonds (distance) P-C4' energy: -16.670
flat angles C4'-P-C4' energy: -15.994
flat angles P-C4'-P energy: -9.943
tors. eta vs tors. theta energy: -22.975
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 342
Temperature: 1.221429
Total energy: -262.176313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.176313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.411533 (E_RNA)
where:
Base-Base interactions energy: -183.553
where: short stacking energy: -75.325
Base-Backbone interact. energy: -0.079
local terms energy: -83.779716
where:
bonds (distance) C4'-P energy: -16.701
bonds (distance) P-C4' energy: -17.086
flat angles C4'-P-C4' energy: -19.568
flat angles P-C4'-P energy: -10.357
tors. eta vs tors. theta energy: -20.067
Dist. restrs. and SS energy: 5.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 342
Temperature: 1.285714
Total energy: -263.387689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.387689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.440324 (E_RNA)
where:
Base-Base interactions energy: -185.922
where: short stacking energy: -69.051
Base-Backbone interact. energy: 3.490
local terms energy: -81.008656
where:
bonds (distance) C4'-P energy: -19.790
bonds (distance) P-C4' energy: -15.576
flat angles C4'-P-C4' energy: -19.760
flat angles P-C4'-P energy: -8.801
tors. eta vs tors. theta energy: -17.082
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -199.638532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.638532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.546261 (E_RNA)
where:
Base-Base interactions energy: -143.358
where: short stacking energy: -50.822
Base-Backbone interact. energy: 0.397
local terms energy: -64.585551
where:
bonds (distance) C4'-P energy: -14.607
bonds (distance) P-C4' energy: -19.387
flat angles C4'-P-C4' energy: -14.727
flat angles P-C4'-P energy: -7.846
tors. eta vs tors. theta energy: -8.019
Dist. restrs. and SS energy: 7.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -347.781258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.781258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.818748 (E_RNA)
where:
Base-Base interactions energy: -253.114
where: short stacking energy: -100.194
Base-Backbone interact. energy: 0.565
local terms energy: -95.269450
where:
bonds (distance) C4'-P energy: -17.327
bonds (distance) P-C4' energy: -20.557
flat angles C4'-P-C4' energy: -18.744
flat angles P-C4'-P energy: -11.093
tors. eta vs tors. theta energy: -27.548
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 343
Temperature: 0.964286
Total energy: -331.890181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.890181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.052385 (E_RNA)
where:
Base-Base interactions energy: -237.161
where: short stacking energy: -95.893
Base-Backbone interact. energy: -0.683
local terms energy: -94.208480
where:
bonds (distance) C4'-P energy: -13.484
bonds (distance) P-C4' energy: -18.629
flat angles C4'-P-C4' energy: -19.533
flat angles P-C4'-P energy: -18.541
tors. eta vs tors. theta energy: -24.020
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 343
Temperature: 1.028571
Total energy: -314.516747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.516747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.544715 (E_RNA)
where:
Base-Base interactions energy: -226.112
where: short stacking energy: -81.304
Base-Backbone interact. energy: -0.690
local terms energy: -87.742454
where:
bonds (distance) C4'-P energy: -17.294
bonds (distance) P-C4' energy: -15.314
flat angles C4'-P-C4' energy: -18.426
flat angles P-C4'-P energy: -17.491
tors. eta vs tors. theta energy: -19.217
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 343
Temperature: 1.092857
Total energy: -295.699806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.699806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.880843 (E_RNA)
where:
Base-Base interactions energy: -206.808
where: short stacking energy: -78.849
Base-Backbone interact. energy: -0.692
local terms energy: -88.380623
where:
bonds (distance) C4'-P energy: -17.588
bonds (distance) P-C4' energy: -22.688
flat angles C4'-P-C4' energy: -15.114
flat angles P-C4'-P energy: -12.661
tors. eta vs tors. theta energy: -20.330
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 343
Temperature: 1.157143
Total energy: -313.471963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.471963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.671892 (E_RNA)
where:
Base-Base interactions energy: -222.389
where: short stacking energy: -88.516
Base-Backbone interact. energy: -0.371
local terms energy: -90.911795
where:
bonds (distance) C4'-P energy: -20.176
bonds (distance) P-C4' energy: -13.723
flat angles C4'-P-C4' energy: -20.762
flat angles P-C4'-P energy: -14.211
tors. eta vs tors. theta energy: -22.039
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 343
Temperature: 1.221429
Total energy: -260.869631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.869631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.366569 (E_RNA)
where:
Base-Base interactions energy: -183.023
where: short stacking energy: -62.708
Base-Backbone interact. energy: 3.673
local terms energy: -82.016354
where:
bonds (distance) C4'-P energy: -18.697
bonds (distance) P-C4' energy: -20.675
flat angles C4'-P-C4' energy: -15.985
flat angles P-C4'-P energy: -13.919
tors. eta vs tors. theta energy: -12.740
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 343
Temperature: 1.285714
Total energy: -269.407564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.407564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.938185 (E_RNA)
where:
Base-Base interactions energy: -190.086
where: short stacking energy: -74.711
Base-Backbone interact. energy: -0.690
local terms energy: -87.161462
where:
bonds (distance) C4'-P energy: -16.047
bonds (distance) P-C4' energy: -17.759
flat angles C4'-P-C4' energy: -15.430
flat angles P-C4'-P energy: -15.543
tors. eta vs tors. theta energy: -22.383
Dist. restrs. and SS energy: 8.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -196.973691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.973691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.746187 (E_RNA)
where:
Base-Base interactions energy: -135.206
where: short stacking energy: -48.101
Base-Backbone interact. energy: -0.236
local terms energy: -64.303970
where:
bonds (distance) C4'-P energy: -17.308
bonds (distance) P-C4' energy: -17.783
flat angles C4'-P-C4' energy: -14.590
flat angles P-C4'-P energy: -9.338
tors. eta vs tors. theta energy: -5.286
Dist. restrs. and SS energy: 2.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -340.561860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.561860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.561860 (E_RNA)
where:
Base-Base interactions energy: -249.919
where: short stacking energy: -101.055
Base-Backbone interact. energy: -0.209
local terms energy: -90.433935
where:
bonds (distance) C4'-P energy: -14.235
bonds (distance) P-C4' energy: -16.480
flat angles C4'-P-C4' energy: -18.838
flat angles P-C4'-P energy: -15.157
tors. eta vs tors. theta energy: -25.724
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 344
Temperature: 0.964286
Total energy: -334.262700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.262700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.509795 (E_RNA)
where:
Base-Base interactions energy: -238.811
where: short stacking energy: -96.337
Base-Backbone interact. energy: -0.649
local terms energy: -95.049363
where:
bonds (distance) C4'-P energy: -13.093
bonds (distance) P-C4' energy: -17.947
flat angles C4'-P-C4' energy: -21.864
flat angles P-C4'-P energy: -16.923
tors. eta vs tors. theta energy: -25.222
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 344
Temperature: 1.028571
Total energy: -303.694821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.694821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.761382 (E_RNA)
where:
Base-Base interactions energy: -207.664
where: short stacking energy: -77.170
Base-Backbone interact. energy: -0.436
local terms energy: -95.660922
where:
bonds (distance) C4'-P energy: -18.352
bonds (distance) P-C4' energy: -18.798
flat angles C4'-P-C4' energy: -23.540
flat angles P-C4'-P energy: -14.607
tors. eta vs tors. theta energy: -20.364
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 344
Temperature: 1.092857
Total energy: -304.446489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.446489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.496390 (E_RNA)
where:
Base-Base interactions energy: -216.671
where: short stacking energy: -81.385
Base-Backbone interact. energy: -0.341
local terms energy: -87.484209
where:
bonds (distance) C4'-P energy: -15.079
bonds (distance) P-C4' energy: -15.824
flat angles C4'-P-C4' energy: -20.065
flat angles P-C4'-P energy: -14.708
tors. eta vs tors. theta energy: -21.808
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 344
Temperature: 1.157143
Total energy: -295.944710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.944710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.968072 (E_RNA)
where:
Base-Base interactions energy: -210.566
where: short stacking energy: -80.730
Base-Backbone interact. energy: 0.470
local terms energy: -85.871857
where:
bonds (distance) C4'-P energy: -20.582
bonds (distance) P-C4' energy: -18.329
flat angles C4'-P-C4' energy: -18.025
flat angles P-C4'-P energy: -11.657
tors. eta vs tors. theta energy: -17.279
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 344
Temperature: 1.221429
Total energy: -247.377413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.377413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.543754 (E_RNA)
where:
Base-Base interactions energy: -170.253
where: short stacking energy: -58.652
Base-Backbone interact. energy: 0.158
local terms energy: -77.448320
where:
bonds (distance) C4'-P energy: -18.453
bonds (distance) P-C4' energy: -20.197
flat angles C4'-P-C4' energy: -13.018
flat angles P-C4'-P energy: -11.994
tors. eta vs tors. theta energy: -13.787
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 344
Temperature: 1.285714
Total energy: -271.113948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.113948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.972397 (E_RNA)
where:
Base-Base interactions energy: -194.543
where: short stacking energy: -81.570
Base-Backbone interact. energy: -0.191
local terms energy: -86.238918
where:
bonds (distance) C4'-P energy: -17.845
bonds (distance) P-C4' energy: -19.921
flat angles C4'-P-C4' energy: -12.471
flat angles P-C4'-P energy: -11.771
tors. eta vs tors. theta energy: -24.232
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: 8, replica: 3
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -178.856267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.856267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.591352 (E_RNA)
where:
Base-Base interactions energy: -136.586
where: short stacking energy: -50.015
Base-Backbone interact. energy: -0.773
local terms energy: -42.231848
where:
bonds (distance) C4'-P energy: -11.652
bonds (distance) P-C4' energy: -9.781
flat angles C4'-P-C4' energy: -7.031
flat angles P-C4'-P energy: -5.662
tors. eta vs tors. theta energy: -8.105
Dist. restrs. and SS energy: 0.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -343.461488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.461488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.513123 (E_RNA)
where:
Base-Base interactions energy: -245.610
where: short stacking energy: -88.461
Base-Backbone interact. energy: 0.680
local terms energy: -98.583156
where:
bonds (distance) C4'-P energy: -20.909
bonds (distance) P-C4' energy: -17.052
flat angles C4'-P-C4' energy: -19.275
flat angles P-C4'-P energy: -18.043
tors. eta vs tors. theta energy: -23.304
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 345
Temperature: 0.964286
Total energy: -331.036668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.036668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.152018 (E_RNA)
where:
Base-Base interactions energy: -228.843
where: short stacking energy: -98.739
Base-Backbone interact. energy: -1.102
local terms energy: -101.207274
where:
bonds (distance) C4'-P energy: -19.629
bonds (distance) P-C4' energy: -19.586
flat angles C4'-P-C4' energy: -20.544
flat angles P-C4'-P energy: -15.437
tors. eta vs tors. theta energy: -26.011
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 345
Temperature: 1.028571
Total energy: -322.593949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.593949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.692349 (E_RNA)
where:
Base-Base interactions energy: -227.307
where: short stacking energy: -95.407
Base-Backbone interact. energy: 0.319
local terms energy: -95.704201
where:
bonds (distance) C4'-P energy: -21.414
bonds (distance) P-C4' energy: -18.420
flat angles C4'-P-C4' energy: -21.017
flat angles P-C4'-P energy: -15.821
tors. eta vs tors. theta energy: -19.032
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 345
Temperature: 1.092857
Total energy: -308.272372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.272372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.400598 (E_RNA)
where:
Base-Base interactions energy: -218.837
where: short stacking energy: -85.613
Base-Backbone interact. energy: 2.005
local terms energy: -91.568979
where:
bonds (distance) C4'-P energy: -18.457
bonds (distance) P-C4' energy: -19.695
flat angles C4'-P-C4' energy: -22.276
flat angles P-C4'-P energy: -12.043
tors. eta vs tors. theta energy: -19.098
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 345
Temperature: 1.157143
Total energy: -295.728415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.728415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.872769 (E_RNA)
where:
Base-Base interactions energy: -210.630
where: short stacking energy: -78.940
Base-Backbone interact. energy: -0.507
local terms energy: -84.735921
where:
bonds (distance) C4'-P energy: -17.115
bonds (distance) P-C4' energy: -17.213
flat angles C4'-P-C4' energy: -14.677
flat angles P-C4'-P energy: -15.680
tors. eta vs tors. theta energy: -20.051
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 345
Temperature: 1.221429
Total energy: -255.743357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.743357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.047901 (E_RNA)
where:
Base-Base interactions energy: -189.264
where: short stacking energy: -73.683
Base-Backbone interact. energy: 1.356
local terms energy: -79.139875
where:
bonds (distance) C4'-P energy: -14.996
bonds (distance) P-C4' energy: -16.638
flat angles C4'-P-C4' energy: -19.745
flat angles P-C4'-P energy: -13.590
tors. eta vs tors. theta energy: -14.171
Dist. restrs. and SS energy: 11.305 (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: 2
=====================================
Write number: 345
Temperature: 1.285714
Total energy: -247.896326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.896326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.179060 (E_RNA)
where:
Base-Base interactions energy: -179.537
where: short stacking energy: -69.121
Base-Backbone interact. energy: -0.289
local terms energy: -68.352227
where:
bonds (distance) C4'-P energy: -17.625
bonds (distance) P-C4' energy: -15.198
flat angles C4'-P-C4' energy: -8.626
flat angles P-C4'-P energy: -12.267
tors. eta vs tors. theta energy: -14.636
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -184.183722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.183722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.028587 (E_RNA)
where:
Base-Base interactions energy: -125.812
where: short stacking energy: -42.805
Base-Backbone interact. energy: 0.328
local terms energy: -66.543999
where:
bonds (distance) C4'-P energy: -13.212
bonds (distance) P-C4' energy: -12.104
flat angles C4'-P-C4' energy: -17.181
flat angles P-C4'-P energy: -13.151
tors. eta vs tors. theta energy: -10.896
Dist. restrs. and SS energy: 7.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 346
Temperature: 0.900000
Total energy: -336.330237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.330237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.534357 (E_RNA)
where:
Base-Base interactions energy: -234.231
where: short stacking energy: -95.893
Base-Backbone interact. energy: -0.145
local terms energy: -102.158130
where:
bonds (distance) C4'-P energy: -18.618
bonds (distance) P-C4' energy: -22.609
flat angles C4'-P-C4' energy: -20.032
flat angles P-C4'-P energy: -13.997
tors. eta vs tors. theta energy: -26.902
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 346
Temperature: 0.964286
Total energy: -337.185839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.185839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.351109 (E_RNA)
where:
Base-Base interactions energy: -245.950
where: short stacking energy: -94.786
Base-Backbone interact. energy: 1.010
local terms energy: -92.410676
where:
bonds (distance) C4'-P energy: -20.498
bonds (distance) P-C4' energy: -14.796
flat angles C4'-P-C4' energy: -18.062
flat angles P-C4'-P energy: -14.206
tors. eta vs tors. theta energy: -24.849
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 346
Temperature: 1.028571
Total energy: -305.158886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.158886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.229571 (E_RNA)
where:
Base-Base interactions energy: -221.833
where: short stacking energy: -90.621
Base-Backbone interact. energy: 0.802
local terms energy: -84.198961
where:
bonds (distance) C4'-P energy: -14.571
bonds (distance) P-C4' energy: -19.396
flat angles C4'-P-C4' energy: -18.406
flat angles P-C4'-P energy: -12.867
tors. eta vs tors. theta energy: -18.959
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 346
Temperature: 1.092857
Total energy: -311.564699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.564699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.639063 (E_RNA)
where:
Base-Base interactions energy: -222.927
where: short stacking energy: -81.975
Base-Backbone interact. energy: -0.287
local terms energy: -88.425090
where:
bonds (distance) C4'-P energy: -15.850
bonds (distance) P-C4' energy: -19.975
flat angles C4'-P-C4' energy: -16.907
flat angles P-C4'-P energy: -13.623
tors. eta vs tors. theta energy: -22.071
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 346
Temperature: 1.157143
Total energy: -292.572351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.572351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.732585 (E_RNA)
where:
Base-Base interactions energy: -208.624
where: short stacking energy: -71.180
Base-Backbone interact. energy: 0.228
local terms energy: -84.337044
where:
bonds (distance) C4'-P energy: -15.153
bonds (distance) P-C4' energy: -16.291
flat angles C4'-P-C4' energy: -20.527
flat angles P-C4'-P energy: -15.043
tors. eta vs tors. theta energy: -17.323
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 346
Temperature: 1.221429
Total energy: -253.958014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.958014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.249078 (E_RNA)
where:
Base-Base interactions energy: -187.065
where: short stacking energy: -78.231
Base-Backbone interact. energy: -0.956
local terms energy: -76.228116
where:
bonds (distance) C4'-P energy: -10.670
bonds (distance) P-C4' energy: -19.368
flat angles C4'-P-C4' energy: -21.017
flat angles P-C4'-P energy: -7.476
tors. eta vs tors. theta energy: -17.697
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: 7, replica: 2
=====================================
Write number: 346
Temperature: 1.285714
Total energy: -248.950563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.950563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.959257 (E_RNA)
where:
Base-Base interactions energy: -181.558
where: short stacking energy: -65.464
Base-Backbone interact. energy: 1.752
local terms energy: -69.152539
where:
bonds (distance) C4'-P energy: -14.258
bonds (distance) P-C4' energy: -17.612
flat angles C4'-P-C4' energy: -17.011
flat angles P-C4'-P energy: -9.462
tors. eta vs tors. theta energy: -10.809
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -202.687584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.687584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.204718 (E_RNA)
where:
Base-Base interactions energy: -137.937
where: short stacking energy: -58.960
Base-Backbone interact. energy: -0.783
local terms energy: -71.484969
where:
bonds (distance) C4'-P energy: -12.466
bonds (distance) P-C4' energy: -16.737
flat angles C4'-P-C4' energy: -17.836
flat angles P-C4'-P energy: -14.126
tors. eta vs tors. theta energy: -10.320
Dist. restrs. and SS energy: 7.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 347
Temperature: 0.900000
Total energy: -344.165970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.165970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.192741 (E_RNA)
where:
Base-Base interactions energy: -239.455
where: short stacking energy: -98.515
Base-Backbone interact. energy: -1.264
local terms energy: -103.474063
where:
bonds (distance) C4'-P energy: -20.974
bonds (distance) P-C4' energy: -19.476
flat angles C4'-P-C4' energy: -21.341
flat angles P-C4'-P energy: -16.095
tors. eta vs tors. theta energy: -25.588
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 347
Temperature: 0.964286
Total energy: -344.362256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.362256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.417978 (E_RNA)
where:
Base-Base interactions energy: -251.588
where: short stacking energy: -96.793
Base-Backbone interact. energy: 0.233
local terms energy: -93.062677
where:
bonds (distance) C4'-P energy: -19.790
bonds (distance) P-C4' energy: -14.096
flat angles C4'-P-C4' energy: -19.370
flat angles P-C4'-P energy: -13.336
tors. eta vs tors. theta energy: -26.471
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 347
Temperature: 1.028571
Total energy: -313.938315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.938315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.087450 (E_RNA)
where:
Base-Base interactions energy: -229.367
where: short stacking energy: -97.309
Base-Backbone interact. energy: 0.143
local terms energy: -84.863993
where:
bonds (distance) C4'-P energy: -14.955
bonds (distance) P-C4' energy: -17.819
flat angles C4'-P-C4' energy: -17.701
flat angles P-C4'-P energy: -9.175
tors. eta vs tors. theta energy: -25.215
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 347
Temperature: 1.092857
Total energy: -288.618429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.618429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.779021 (E_RNA)
where:
Base-Base interactions energy: -211.024
where: short stacking energy: -79.171
Base-Backbone interact. energy: -0.601
local terms energy: -77.153697
where:
bonds (distance) C4'-P energy: -16.747
bonds (distance) P-C4' energy: -15.543
flat angles C4'-P-C4' energy: -17.064
flat angles P-C4'-P energy: -10.301
tors. eta vs tors. theta energy: -17.499
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 347
Temperature: 1.157143
Total energy: -303.809323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.809323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.961458 (E_RNA)
where:
Base-Base interactions energy: -224.567
where: short stacking energy: -86.660
Base-Backbone interact. energy: 1.347
local terms energy: -80.741703
where:
bonds (distance) C4'-P energy: -21.045
bonds (distance) P-C4' energy: -15.366
flat angles C4'-P-C4' energy: -12.766
flat angles P-C4'-P energy: -10.131
tors. eta vs tors. theta energy: -21.434
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 347
Temperature: 1.221429
Total energy: -263.792195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.792195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.914481 (E_RNA)
where:
Base-Base interactions energy: -190.166
where: short stacking energy: -77.115
Base-Backbone interact. energy: -0.373
local terms energy: -81.374826
where:
bonds (distance) C4'-P energy: -12.781
bonds (distance) P-C4' energy: -17.623
flat angles C4'-P-C4' energy: -16.507
flat angles P-C4'-P energy: -12.848
tors. eta vs tors. theta energy: -21.617
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: 7, replica: 2
=====================================
Write number: 347
Temperature: 1.285714
Total energy: -254.661370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.661370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.857092 (E_RNA)
where:
Base-Base interactions energy: -178.501
where: short stacking energy: -71.242
Base-Backbone interact. energy: 0.150
local terms energy: -76.505471
where:
bonds (distance) C4'-P energy: -13.175
bonds (distance) P-C4' energy: -15.716
flat angles C4'-P-C4' energy: -16.311
flat angles P-C4'-P energy: -9.027
tors. eta vs tors. theta energy: -22.276
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -186.949826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.949826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.511833 (E_RNA)
where:
Base-Base interactions energy: -129.987
where: short stacking energy: -56.535
Base-Backbone interact. energy: -1.755
local terms energy: -59.769808
where:
bonds (distance) C4'-P energy: -11.271
bonds (distance) P-C4' energy: -15.123
flat angles C4'-P-C4' energy: -16.524
flat angles P-C4'-P energy: -8.400
tors. eta vs tors. theta energy: -8.451
Dist. restrs. and SS energy: 4.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -346.523342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.523342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.687610 (E_RNA)
where:
Base-Base interactions energy: -249.065
where: short stacking energy: -99.051
Base-Backbone interact. energy: 0.955
local terms energy: -98.577278
where:
bonds (distance) C4'-P energy: -15.937
bonds (distance) P-C4' energy: -20.821
flat angles C4'-P-C4' energy: -21.470
flat angles P-C4'-P energy: -13.112
tors. eta vs tors. theta energy: -27.238
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 348
Temperature: 0.964286
Total energy: -341.268023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.268023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.552135 (E_RNA)
where:
Base-Base interactions energy: -240.140
where: short stacking energy: -99.509
Base-Backbone interact. energy: -0.901
local terms energy: -100.511369
where:
bonds (distance) C4'-P energy: -17.962
bonds (distance) P-C4' energy: -20.563
flat angles C4'-P-C4' energy: -21.328
flat angles P-C4'-P energy: -15.267
tors. eta vs tors. theta energy: -25.392
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 348
Temperature: 1.028571
Total energy: -335.316977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.316977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.462571 (E_RNA)
where:
Base-Base interactions energy: -242.366
where: short stacking energy: -96.369
Base-Backbone interact. energy: -0.639
local terms energy: -92.457697
where:
bonds (distance) C4'-P energy: -13.630
bonds (distance) P-C4' energy: -20.893
flat angles C4'-P-C4' energy: -19.854
flat angles P-C4'-P energy: -15.633
tors. eta vs tors. theta energy: -22.448
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 348
Temperature: 1.092857
Total energy: -294.779657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.779657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.999163 (E_RNA)
where:
Base-Base interactions energy: -208.366
where: short stacking energy: -83.773
Base-Backbone interact. energy: 0.626
local terms energy: -87.258551
where:
bonds (distance) C4'-P energy: -18.847
bonds (distance) P-C4' energy: -17.179
flat angles C4'-P-C4' energy: -19.336
flat angles P-C4'-P energy: -9.295
tors. eta vs tors. theta energy: -22.601
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 348
Temperature: 1.157143
Total energy: -305.460274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.460274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.524942 (E_RNA)
where:
Base-Base interactions energy: -220.097
where: short stacking energy: -82.925
Base-Backbone interact. energy: -0.675
local terms energy: -84.752632
where:
bonds (distance) C4'-P energy: -11.858
bonds (distance) P-C4' energy: -16.067
flat angles C4'-P-C4' energy: -19.049
flat angles P-C4'-P energy: -13.499
tors. eta vs tors. theta energy: -24.279
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 348
Temperature: 1.221429
Total energy: -253.443591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.443591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.965088 (E_RNA)
where:
Base-Base interactions energy: -179.918
where: short stacking energy: -82.774
Base-Backbone interact. energy: -0.416
local terms energy: -82.630976
where:
bonds (distance) C4'-P energy: -14.825
bonds (distance) P-C4' energy: -14.724
flat angles C4'-P-C4' energy: -18.806
flat angles P-C4'-P energy: -13.265
tors. eta vs tors. theta energy: -21.012
Dist. restrs. and SS energy: 9.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 348
Temperature: 1.285714
Total energy: -247.943139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.943139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.065956 (E_RNA)
where:
Base-Base interactions energy: -180.480
where: short stacking energy: -67.186
Base-Backbone interact. energy: 0.392
local terms energy: -67.978050
where:
bonds (distance) C4'-P energy: -12.959
bonds (distance) P-C4' energy: -19.986
flat angles C4'-P-C4' energy: -8.598
flat angles P-C4'-P energy: -9.658
tors. eta vs tors. theta energy: -16.776
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -203.251325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.251325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.721748 (E_RNA)
where:
Base-Base interactions energy: -140.888
where: short stacking energy: -56.588
Base-Backbone interact. energy: -0.934
local terms energy: -64.899910
where:
bonds (distance) C4'-P energy: -18.636
bonds (distance) P-C4' energy: -12.730
flat angles C4'-P-C4' energy: -14.587
flat angles P-C4'-P energy: -13.703
tors. eta vs tors. theta energy: -5.245
Dist. restrs. and SS energy: 3.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -348.193062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.193062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.373821 (E_RNA)
where:
Base-Base interactions energy: -249.232
where: short stacking energy: -104.195
Base-Backbone interact. energy: 0.488
local terms energy: -99.629766
where:
bonds (distance) C4'-P energy: -17.836
bonds (distance) P-C4' energy: -17.895
flat angles C4'-P-C4' energy: -21.802
flat angles P-C4'-P energy: -15.884
tors. eta vs tors. theta energy: -26.214
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 349
Temperature: 0.964286
Total energy: -336.674732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.674732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.990858 (E_RNA)
where:
Base-Base interactions energy: -241.655
where: short stacking energy: -102.287
Base-Backbone interact. energy: -0.694
local terms energy: -94.642679
where:
bonds (distance) C4'-P energy: -20.551
bonds (distance) P-C4' energy: -16.475
flat angles C4'-P-C4' energy: -21.731
flat angles P-C4'-P energy: -10.325
tors. eta vs tors. theta energy: -25.560
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 349
Temperature: 1.028571
Total energy: -314.564339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.564339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.643852 (E_RNA)
where:
Base-Base interactions energy: -231.779
where: short stacking energy: -85.207
Base-Backbone interact. energy: -0.656
local terms energy: -82.208910
where:
bonds (distance) C4'-P energy: -15.830
bonds (distance) P-C4' energy: -18.231
flat angles C4'-P-C4' energy: -16.846
flat angles P-C4'-P energy: -10.332
tors. eta vs tors. theta energy: -20.970
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 349
Temperature: 1.092857
Total energy: -309.413476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.413476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.425848 (E_RNA)
where:
Base-Base interactions energy: -222.961
where: short stacking energy: -90.161
Base-Backbone interact. energy: -0.382
local terms energy: -86.083040
where:
bonds (distance) C4'-P energy: -12.234
bonds (distance) P-C4' energy: -20.031
flat angles C4'-P-C4' energy: -18.221
flat angles P-C4'-P energy: -13.033
tors. eta vs tors. theta energy: -22.565
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 349
Temperature: 1.157143
Total energy: -290.656630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.656630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.939650 (E_RNA)
where:
Base-Base interactions energy: -207.812
where: short stacking energy: -81.404
Base-Backbone interact. energy: 0.662
local terms energy: -83.789962
where:
bonds (distance) C4'-P energy: -17.940
bonds (distance) P-C4' energy: -18.492
flat angles C4'-P-C4' energy: -16.015
flat angles P-C4'-P energy: -11.414
tors. eta vs tors. theta energy: -19.930
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 349
Temperature: 1.221429
Total energy: -275.448573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.448573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.872549 (E_RNA)
where:
Base-Base interactions energy: -184.884
where: short stacking energy: -70.312
Base-Backbone interact. energy: -0.176
local terms energy: -94.812293
where:
bonds (distance) C4'-P energy: -18.041
bonds (distance) P-C4' energy: -19.420
flat angles C4'-P-C4' energy: -17.371
flat angles P-C4'-P energy: -14.394
tors. eta vs tors. theta energy: -25.586
Dist. restrs. and SS energy: 4.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 349
Temperature: 1.285714
Total energy: -254.289807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.289807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.411369 (E_RNA)
where:
Base-Base interactions energy: -179.375
where: short stacking energy: -63.400
Base-Backbone interact. energy: -0.332
local terms energy: -74.704389
where:
bonds (distance) C4'-P energy: -15.141
bonds (distance) P-C4' energy: -18.939
flat angles C4'-P-C4' energy: -19.896
flat angles P-C4'-P energy: -9.307
tors. eta vs tors. theta energy: -11.422
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 349
Temperature: 1.350000
Total energy: -205.676806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.676806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.157593 (E_RNA)
where:
Base-Base interactions energy: -149.541
where: short stacking energy: -57.933
Base-Backbone interact. energy: 0.019
local terms energy: -62.635372
where:
bonds (distance) C4'-P energy: -14.248
bonds (distance) P-C4' energy: -13.728
flat angles C4'-P-C4' energy: -17.885
flat angles P-C4'-P energy: -9.758
tors. eta vs tors. theta energy: -7.017
Dist. restrs. and SS energy: 6.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -325.526476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.526476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.851618 (E_RNA)
where:
Base-Base interactions energy: -233.127
where: short stacking energy: -86.319
Base-Backbone interact. energy: 0.486
local terms energy: -93.210601
where:
bonds (distance) C4'-P energy: -19.402
bonds (distance) P-C4' energy: -19.956
flat angles C4'-P-C4' energy: -20.725
flat angles P-C4'-P energy: -10.318
tors. eta vs tors. theta energy: -22.810
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 350
Temperature: 0.964286
Total energy: -336.417435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.417435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.639997 (E_RNA)
where:
Base-Base interactions energy: -242.528
where: short stacking energy: -99.478
Base-Backbone interact. energy: 1.081
local terms energy: -95.193443
where:
bonds (distance) C4'-P energy: -17.307
bonds (distance) P-C4' energy: -18.431
flat angles C4'-P-C4' energy: -20.920
flat angles P-C4'-P energy: -16.333
tors. eta vs tors. theta energy: -22.202
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 350
Temperature: 1.028571
Total energy: -313.165963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.165963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.288020 (E_RNA)
where:
Base-Base interactions energy: -225.447
where: short stacking energy: -88.533
Base-Backbone interact. energy: -0.993
local terms energy: -86.847740
where:
bonds (distance) C4'-P energy: -17.093
bonds (distance) P-C4' energy: -12.875
flat angles C4'-P-C4' energy: -21.777
flat angles P-C4'-P energy: -15.742
tors. eta vs tors. theta energy: -19.361
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 350
Temperature: 1.092857
Total energy: -300.464880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.464880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.468647 (E_RNA)
where:
Base-Base interactions energy: -207.814
where: short stacking energy: -80.075
Base-Backbone interact. energy: -0.485
local terms energy: -92.169356
where:
bonds (distance) C4'-P energy: -18.974
bonds (distance) P-C4' energy: -19.229
flat angles C4'-P-C4' energy: -21.748
flat angles P-C4'-P energy: -13.363
tors. eta vs tors. theta energy: -18.856
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 350
Temperature: 1.157143
Total energy: -289.138988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.138988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.108013 (E_RNA)
where:
Base-Base interactions energy: -198.083
where: short stacking energy: -75.636
Base-Backbone interact. energy: -0.634
local terms energy: -95.391342
where:
bonds (distance) C4'-P energy: -21.781
bonds (distance) P-C4' energy: -17.639
flat angles C4'-P-C4' energy: -17.354
flat angles P-C4'-P energy: -14.951
tors. eta vs tors. theta energy: -23.666
Dist. restrs. and SS energy: 4.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 350
Temperature: 1.221429
Total energy: -281.692482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.692482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.058327 (E_RNA)
where:
Base-Base interactions energy: -202.644
where: short stacking energy: -89.441
Base-Backbone interact. energy: -0.511
local terms energy: -78.903877
where:
bonds (distance) C4'-P energy: -16.123
bonds (distance) P-C4' energy: -13.940
flat angles C4'-P-C4' energy: -14.453
flat angles P-C4'-P energy: -15.539
tors. eta vs tors. theta energy: -18.849
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 350
Temperature: 1.285714
Total energy: -244.695599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.695599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.964145 (E_RNA)
where:
Base-Base interactions energy: -173.167
where: short stacking energy: -61.066
Base-Backbone interact. energy: -1.343
local terms energy: -70.454949
where:
bonds (distance) C4'-P energy: -17.081
bonds (distance) P-C4' energy: -14.774
flat angles C4'-P-C4' energy: -13.145
flat angles P-C4'-P energy: -14.367
tors. eta vs tors. theta energy: -11.087
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 350
Temperature: 1.350000
Total energy: -193.780882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.780882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.429582 (E_RNA)
where:
Base-Base interactions energy: -136.436
where: short stacking energy: -45.562
Base-Backbone interact. energy: 2.647
local terms energy: -62.640035
where:
bonds (distance) C4'-P energy: -14.756
bonds (distance) P-C4' energy: -19.656
flat angles C4'-P-C4' energy: -14.186
flat angles P-C4'-P energy: -10.972
tors. eta vs tors. theta energy: -3.070
Dist. restrs. and SS energy: 2.649 (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: 8
=====================================
Write number: 351
Temperature: 0.900000
Total energy: -331.889843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.889843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.943248 (E_RNA)
where:
Base-Base interactions energy: -233.227
where: short stacking energy: -96.529
Base-Backbone interact. energy: -0.548
local terms energy: -98.167659
where:
bonds (distance) C4'-P energy: -15.658
bonds (distance) P-C4' energy: -20.361
flat angles C4'-P-C4' energy: -21.314
flat angles P-C4'-P energy: -15.565
tors. eta vs tors. theta energy: -25.270
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 351
Temperature: 0.964286
Total energy: -342.078462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.078462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.083844 (E_RNA)
where:
Base-Base interactions energy: -241.289
where: short stacking energy: -96.184
Base-Backbone interact. energy: -1.890
local terms energy: -98.904812
where:
bonds (distance) C4'-P energy: -19.571
bonds (distance) P-C4' energy: -14.435
flat angles C4'-P-C4' energy: -22.973
flat angles P-C4'-P energy: -16.791
tors. eta vs tors. theta energy: -25.134
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 351
Temperature: 1.028571
Total energy: -318.665910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.665910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.986773 (E_RNA)
where:
Base-Base interactions energy: -232.789
where: short stacking energy: -92.446
Base-Backbone interact. energy: -1.076
local terms energy: -85.122218
where:
bonds (distance) C4'-P energy: -14.767
bonds (distance) P-C4' energy: -17.152
flat angles C4'-P-C4' energy: -20.170
flat angles P-C4'-P energy: -9.822
tors. eta vs tors. theta energy: -23.211
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 351
Temperature: 1.092857
Total energy: -289.606652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.606652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.840995 (E_RNA)
where:
Base-Base interactions energy: -221.779
where: short stacking energy: -76.367
Base-Backbone interact. energy: -0.489
local terms energy: -67.572902
where:
bonds (distance) C4'-P energy: -13.443
bonds (distance) P-C4' energy: -14.317
flat angles C4'-P-C4' energy: -14.981
flat angles P-C4'-P energy: -9.875
tors. eta vs tors. theta energy: -14.957
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 351
Temperature: 1.157143
Total energy: -266.363822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.363822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.789642 (E_RNA)
where:
Base-Base interactions energy: -194.666
where: short stacking energy: -75.785
Base-Backbone interact. energy: -1.924
local terms energy: -78.199595
where:
bonds (distance) C4'-P energy: -9.583
bonds (distance) P-C4' energy: -17.266
flat angles C4'-P-C4' energy: -17.991
flat angles P-C4'-P energy: -9.917
tors. eta vs tors. theta energy: -23.442
Dist. restrs. and SS energy: 8.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 351
Temperature: 1.221429
Total energy: -256.499739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.499739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.873472 (E_RNA)
where:
Base-Base interactions energy: -175.379
where: short stacking energy: -58.334
Base-Backbone interact. energy: -1.008
local terms energy: -80.485597
where:
bonds (distance) C4'-P energy: -18.184
bonds (distance) P-C4' energy: -18.255
flat angles C4'-P-C4' energy: -15.778
flat angles P-C4'-P energy: -14.886
tors. eta vs tors. theta energy: -13.383
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 351
Temperature: 1.285714
Total energy: -285.578173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.578173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.820430 (E_RNA)
where:
Base-Base interactions energy: -206.530
where: short stacking energy: -85.433
Base-Backbone interact. energy: -0.421
local terms energy: -78.869283
where:
bonds (distance) C4'-P energy: -14.979
bonds (distance) P-C4' energy: -10.231
flat angles C4'-P-C4' energy: -22.572
flat angles P-C4'-P energy: -10.795
tors. eta vs tors. theta energy: -20.292
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -196.599161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.599161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.309761 (E_RNA)
where:
Base-Base interactions energy: -131.166
where: short stacking energy: -59.031
Base-Backbone interact. energy: -0.435
local terms energy: -70.709227
where:
bonds (distance) C4'-P energy: -17.256
bonds (distance) P-C4' energy: -16.143
flat angles C4'-P-C4' energy: -14.537
flat angles P-C4'-P energy: -8.996
tors. eta vs tors. theta energy: -13.778
Dist. restrs. and SS energy: 5.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -336.564286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.564286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.716188 (E_RNA)
where:
Base-Base interactions energy: -245.808
where: short stacking energy: -105.270
Base-Backbone interact. energy: 1.138
local terms energy: -92.046537
where:
bonds (distance) C4'-P energy: -13.990
bonds (distance) P-C4' energy: -20.164
flat angles C4'-P-C4' energy: -21.098
flat angles P-C4'-P energy: -14.055
tors. eta vs tors. theta energy: -22.740
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 352
Temperature: 0.964286
Total energy: -346.713240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.713240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.808501 (E_RNA)
where:
Base-Base interactions energy: -245.424
where: short stacking energy: -101.754
Base-Backbone interact. energy: -0.570
local terms energy: -100.814552
where:
bonds (distance) C4'-P energy: -16.748
bonds (distance) P-C4' energy: -21.549
flat angles C4'-P-C4' energy: -19.379
flat angles P-C4'-P energy: -15.047
tors. eta vs tors. theta energy: -28.092
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 352
Temperature: 1.028571
Total energy: -329.170388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.170388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.329136 (E_RNA)
where:
Base-Base interactions energy: -237.142
where: short stacking energy: -101.668
Base-Backbone interact. energy: -0.997
local terms energy: -91.189353
where:
bonds (distance) C4'-P energy: -12.877
bonds (distance) P-C4' energy: -19.442
flat angles C4'-P-C4' energy: -18.433
flat angles P-C4'-P energy: -15.033
tors. eta vs tors. theta energy: -25.404
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 352
Temperature: 1.092857
Total energy: -307.183747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.183747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.423928 (E_RNA)
where:
Base-Base interactions energy: -216.971
where: short stacking energy: -83.870
Base-Backbone interact. energy: -0.488
local terms energy: -89.964674
where:
bonds (distance) C4'-P energy: -15.182
bonds (distance) P-C4' energy: -15.302
flat angles C4'-P-C4' energy: -19.708
flat angles P-C4'-P energy: -15.114
tors. eta vs tors. theta energy: -24.659
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 352
Temperature: 1.157143
Total energy: -251.343840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.343840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.520477 (E_RNA)
where:
Base-Base interactions energy: -182.214
where: short stacking energy: -63.343
Base-Backbone interact. energy: 1.340
local terms energy: -70.647200
where:
bonds (distance) C4'-P energy: -15.700
bonds (distance) P-C4' energy: -20.249
flat angles C4'-P-C4' energy: -14.320
flat angles P-C4'-P energy: -11.268
tors. eta vs tors. theta energy: -9.111
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 352
Temperature: 1.221429
Total energy: -275.330449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.330449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.971329 (E_RNA)
where:
Base-Base interactions energy: -202.425
where: short stacking energy: -76.686
Base-Backbone interact. energy: -1.502
local terms energy: -78.043809
where:
bonds (distance) C4'-P energy: -13.571
bonds (distance) P-C4' energy: -11.464
flat angles C4'-P-C4' energy: -21.159
flat angles P-C4'-P energy: -10.310
tors. eta vs tors. theta energy: -21.539
Dist. restrs. and SS energy: 6.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 352
Temperature: 1.285714
Total energy: -216.266522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.266522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.973585 (E_RNA)
where:
Base-Base interactions energy: -143.267
where: short stacking energy: -54.149
Base-Backbone interact. energy: -0.234
local terms energy: -74.472014
where:
bonds (distance) C4'-P energy: -18.896
bonds (distance) P-C4' energy: -20.566
flat angles C4'-P-C4' energy: -20.830
flat angles P-C4'-P energy: -5.028
tors. eta vs tors. theta energy: -9.152
Dist. restrs. and SS energy: 1.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -276.033386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.033386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.132896 (E_RNA)
where:
Base-Base interactions energy: -193.251
where: short stacking energy: -75.198
Base-Backbone interact. energy: -0.547
local terms energy: -82.335515
where:
bonds (distance) C4'-P energy: -16.320
bonds (distance) P-C4' energy: -21.034
flat angles C4'-P-C4' energy: -14.869
flat angles P-C4'-P energy: -11.451
tors. eta vs tors. theta energy: -18.662
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 353
Temperature: 0.900000
Total energy: -344.633528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.633528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.721068 (E_RNA)
where:
Base-Base interactions energy: -247.048
where: short stacking energy: -97.422
Base-Backbone interact. energy: -0.624
local terms energy: -97.048858
where:
bonds (distance) C4'-P energy: -18.727
bonds (distance) P-C4' energy: -22.741
flat angles C4'-P-C4' energy: -18.829
flat angles P-C4'-P energy: -13.674
tors. eta vs tors. theta energy: -23.078
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 353
Temperature: 0.964286
Total energy: -345.334579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.334579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.577071 (E_RNA)
where:
Base-Base interactions energy: -249.170
where: short stacking energy: -104.706
Base-Backbone interact. energy: -0.182
local terms energy: -96.225378
where:
bonds (distance) C4'-P energy: -20.897
bonds (distance) P-C4' energy: -17.272
flat angles C4'-P-C4' energy: -19.155
flat angles P-C4'-P energy: -11.752
tors. eta vs tors. theta energy: -27.149
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 353
Temperature: 1.028571
Total energy: -325.360159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.360159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.434305 (E_RNA)
where:
Base-Base interactions energy: -229.419
where: short stacking energy: -86.912
Base-Backbone interact. energy: -0.474
local terms energy: -95.541757
where:
bonds (distance) C4'-P energy: -17.893
bonds (distance) P-C4' energy: -17.840
flat angles C4'-P-C4' energy: -20.594
flat angles P-C4'-P energy: -14.693
tors. eta vs tors. theta energy: -24.521
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 353
Temperature: 1.092857
Total energy: -299.825905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.825905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.093019 (E_RNA)
where:
Base-Base interactions energy: -215.481
where: short stacking energy: -83.576
Base-Backbone interact. energy: 0.035
local terms energy: -84.646956
where:
bonds (distance) C4'-P energy: -15.376
bonds (distance) P-C4' energy: -18.616
flat angles C4'-P-C4' energy: -19.124
flat angles P-C4'-P energy: -11.682
tors. eta vs tors. theta energy: -19.849
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 353
Temperature: 1.157143
Total energy: -262.696655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.696655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.923300 (E_RNA)
where:
Base-Base interactions energy: -184.633
where: short stacking energy: -74.367
Base-Backbone interact. energy: -0.414
local terms energy: -77.875806
where:
bonds (distance) C4'-P energy: -15.050
bonds (distance) P-C4' energy: -17.246
flat angles C4'-P-C4' energy: -18.850
flat angles P-C4'-P energy: -15.629
tors. eta vs tors. theta energy: -11.100
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 353
Temperature: 1.221429
Total energy: -274.298779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.298779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.538833 (E_RNA)
where:
Base-Base interactions energy: -201.983
where: short stacking energy: -71.468
Base-Backbone interact. energy: -0.765
local terms energy: -77.790112
where:
bonds (distance) C4'-P energy: -13.387
bonds (distance) P-C4' energy: -11.562
flat angles C4'-P-C4' energy: -18.203
flat angles P-C4'-P energy: -13.667
tors. eta vs tors. theta energy: -20.972
Dist. restrs. and SS energy: 6.240 (S_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: 353
Temperature: 1.285714
Total energy: -212.432345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.432345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.336391 (E_RNA)
where:
Base-Base interactions energy: -147.333
where: short stacking energy: -63.522
Base-Backbone interact. energy: -0.153
local terms energy: -71.850300
where:
bonds (distance) C4'-P energy: -18.246
bonds (distance) P-C4' energy: -18.002
flat angles C4'-P-C4' energy: -11.233
flat angles P-C4'-P energy: -6.510
tors. eta vs tors. theta energy: -17.860
Dist. restrs. and SS energy: 6.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -266.741802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.741802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.784077 (E_RNA)
where:
Base-Base interactions energy: -197.333
where: short stacking energy: -72.622
Base-Backbone interact. energy: 2.149
local terms energy: -71.599969
where:
bonds (distance) C4'-P energy: -15.223
bonds (distance) P-C4' energy: -15.377
flat angles C4'-P-C4' energy: -13.728
flat angles P-C4'-P energy: -9.510
tors. eta vs tors. theta energy: -17.762
Dist. restrs. and SS energy: 0.042 (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: 5
=====================================
Write number: 354
Temperature: 0.900000
Total energy: -343.503890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.503890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.623063 (E_RNA)
where:
Base-Base interactions energy: -250.025
where: short stacking energy: -93.939
Base-Backbone interact. energy: -0.089
local terms energy: -93.509286
where:
bonds (distance) C4'-P energy: -18.876
bonds (distance) P-C4' energy: -19.945
flat angles C4'-P-C4' energy: -19.971
flat angles P-C4'-P energy: -13.196
tors. eta vs tors. theta energy: -21.522
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 354
Temperature: 0.964286
Total energy: -348.974448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.974448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.019796 (E_RNA)
where:
Base-Base interactions energy: -249.132
where: short stacking energy: -101.255
Base-Backbone interact. energy: -0.835
local terms energy: -99.052942
where:
bonds (distance) C4'-P energy: -21.015
bonds (distance) P-C4' energy: -20.873
flat angles C4'-P-C4' energy: -19.765
flat angles P-C4'-P energy: -12.516
tors. eta vs tors. theta energy: -24.884
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 354
Temperature: 1.028571
Total energy: -312.061025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.061025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.255218 (E_RNA)
where:
Base-Base interactions energy: -221.876
where: short stacking energy: -90.140
Base-Backbone interact. energy: -0.206
local terms energy: -90.174170
where:
bonds (distance) C4'-P energy: -16.554
bonds (distance) P-C4' energy: -20.552
flat angles C4'-P-C4' energy: -19.835
flat angles P-C4'-P energy: -14.313
tors. eta vs tors. theta energy: -18.919
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 354
Temperature: 1.092857
Total energy: -286.347174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.347174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.409327 (E_RNA)
where:
Base-Base interactions energy: -201.886
where: short stacking energy: -76.047
Base-Backbone interact. energy: 1.515
local terms energy: -86.037699
where:
bonds (distance) C4'-P energy: -18.080
bonds (distance) P-C4' energy: -16.128
flat angles C4'-P-C4' energy: -16.932
flat angles P-C4'-P energy: -14.130
tors. eta vs tors. theta energy: -20.769
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 354
Temperature: 1.157143
Total energy: -276.411537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.411537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.738629 (E_RNA)
where:
Base-Base interactions energy: -207.869
where: short stacking energy: -72.717
Base-Backbone interact. energy: 2.324
local terms energy: -79.193746
where:
bonds (distance) C4'-P energy: -17.270
bonds (distance) P-C4' energy: -11.977
flat angles C4'-P-C4' energy: -17.635
flat angles P-C4'-P energy: -11.262
tors. eta vs tors. theta energy: -21.050
Dist. restrs. and SS energy: 8.327 (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: 2
=====================================
Write number: 354
Temperature: 1.221429
Total energy: -268.257598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.257598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.503454 (E_RNA)
where:
Base-Base interactions energy: -197.017
where: short stacking energy: -79.217
Base-Backbone interact. energy: -0.273
local terms energy: -71.212999
where:
bonds (distance) C4'-P energy: -20.762
bonds (distance) P-C4' energy: -12.749
flat angles C4'-P-C4' energy: -11.209
flat angles P-C4'-P energy: -12.984
tors. eta vs tors. theta energy: -13.509
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 354
Temperature: 1.285714
Total energy: -285.158746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.158746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.277291 (E_RNA)
where:
Base-Base interactions energy: -202.641
where: short stacking energy: -73.727
Base-Backbone interact. energy: -0.010
local terms energy: -82.626073
where:
bonds (distance) C4'-P energy: -15.451
bonds (distance) P-C4' energy: -15.923
flat angles C4'-P-C4' energy: -16.476
flat angles P-C4'-P energy: -13.749
tors. eta vs tors. theta energy: -21.027
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 354
Temperature: 1.350000
Total energy: -213.152751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.152751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.732874 (E_RNA)
where:
Base-Base interactions energy: -140.481
where: short stacking energy: -66.508
Base-Backbone interact. energy: -0.186
local terms energy: -77.065908
where:
bonds (distance) C4'-P energy: -17.923
bonds (distance) P-C4' energy: -15.823
flat angles C4'-P-C4' energy: -18.226
flat angles P-C4'-P energy: -10.647
tors. eta vs tors. theta energy: -14.448
Dist. restrs. and SS energy: 4.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -334.281475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.281475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.375113 (E_RNA)
where:
Base-Base interactions energy: -233.638
where: short stacking energy: -91.303
Base-Backbone interact. energy: -0.755
local terms energy: -99.982407
where:
bonds (distance) C4'-P energy: -20.424
bonds (distance) P-C4' energy: -19.550
flat angles C4'-P-C4' energy: -21.505
flat angles P-C4'-P energy: -15.614
tors. eta vs tors. theta energy: -22.890
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 355
Temperature: 0.964286
Total energy: -322.654904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.654904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.716643 (E_RNA)
where:
Base-Base interactions energy: -233.224
where: short stacking energy: -85.564
Base-Backbone interact. energy: -0.305
local terms energy: -89.187205
where:
bonds (distance) C4'-P energy: -16.672
bonds (distance) P-C4' energy: -19.671
flat angles C4'-P-C4' energy: -16.183
flat angles P-C4'-P energy: -15.889
tors. eta vs tors. theta energy: -20.773
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 355
Temperature: 1.028571
Total energy: -324.344965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.344965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.399228 (E_RNA)
where:
Base-Base interactions energy: -226.684
where: short stacking energy: -90.268
Base-Backbone interact. energy: 0.950
local terms energy: -98.665878
where:
bonds (distance) C4'-P energy: -21.426
bonds (distance) P-C4' energy: -19.739
flat angles C4'-P-C4' energy: -23.677
flat angles P-C4'-P energy: -11.330
tors. eta vs tors. theta energy: -22.495
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 355
Temperature: 1.092857
Total energy: -299.624137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.624137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.772292 (E_RNA)
where:
Base-Base interactions energy: -210.085
where: short stacking energy: -79.348
Base-Backbone interact. energy: 0.060
local terms energy: -89.747781
where:
bonds (distance) C4'-P energy: -14.544
bonds (distance) P-C4' energy: -19.304
flat angles C4'-P-C4' energy: -23.815
flat angles P-C4'-P energy: -11.336
tors. eta vs tors. theta energy: -20.749
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 355
Temperature: 1.157143
Total energy: -277.007972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.007972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.589834 (E_RNA)
where:
Base-Base interactions energy: -199.601
where: short stacking energy: -79.440
Base-Backbone interact. energy: -1.529
local terms energy: -83.459400
where:
bonds (distance) C4'-P energy: -14.193
bonds (distance) P-C4' energy: -15.378
flat angles C4'-P-C4' energy: -15.688
flat angles P-C4'-P energy: -16.474
tors. eta vs tors. theta energy: -21.726
Dist. restrs. and SS energy: 7.582 (S_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: 355
Temperature: 1.221429
Total energy: -285.339207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.339207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.591753 (E_RNA)
where:
Base-Base interactions energy: -201.201
where: short stacking energy: -73.356
Base-Backbone interact. energy: -0.234
local terms energy: -84.157012
where:
bonds (distance) C4'-P energy: -15.728
bonds (distance) P-C4' energy: -21.749
flat angles C4'-P-C4' energy: -15.744
flat angles P-C4'-P energy: -9.880
tors. eta vs tors. theta energy: -21.056
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 355
Temperature: 1.285714
Total energy: -248.981308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.981308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.099926 (E_RNA)
where:
Base-Base interactions energy: -176.528
where: short stacking energy: -69.409
Base-Backbone interact. energy: -0.267
local terms energy: -72.305198
where:
bonds (distance) C4'-P energy: -15.767
bonds (distance) P-C4' energy: -5.926
flat angles C4'-P-C4' energy: -16.436
flat angles P-C4'-P energy: -14.528
tors. eta vs tors. theta energy: -19.647
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -198.685401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.685401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.474574 (E_RNA)
where:
Base-Base interactions energy: -130.963
where: short stacking energy: -55.638
Base-Backbone interact. energy: 0.218
local terms energy: -77.729991
where:
bonds (distance) C4'-P energy: -15.521
bonds (distance) P-C4' energy: -19.483
flat angles C4'-P-C4' energy: -22.870
flat angles P-C4'-P energy: -12.008
tors. eta vs tors. theta energy: -7.848
Dist. restrs. and SS energy: 9.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -346.165581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.165581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.277527 (E_RNA)
where:
Base-Base interactions energy: -254.615
where: short stacking energy: -103.472
Base-Backbone interact. energy: 0.408
local terms energy: -92.070455
where:
bonds (distance) C4'-P energy: -15.523
bonds (distance) P-C4' energy: -18.882
flat angles C4'-P-C4' energy: -19.606
flat angles P-C4'-P energy: -13.231
tors. eta vs tors. theta energy: -24.829
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 356
Temperature: 0.964286
Total energy: -328.773880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.773880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.862090 (E_RNA)
where:
Base-Base interactions energy: -246.184
where: short stacking energy: -92.698
Base-Backbone interact. energy: -0.317
local terms energy: -82.361490
where:
bonds (distance) C4'-P energy: -11.928
bonds (distance) P-C4' energy: -19.174
flat angles C4'-P-C4' energy: -14.915
flat angles P-C4'-P energy: -14.488
tors. eta vs tors. theta energy: -21.856
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 356
Temperature: 1.028571
Total energy: -319.638601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.638601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.688694 (E_RNA)
where:
Base-Base interactions energy: -232.942
where: short stacking energy: -98.501
Base-Backbone interact. energy: -1.169
local terms energy: -85.577640
where:
bonds (distance) C4'-P energy: -11.867
bonds (distance) P-C4' energy: -16.758
flat angles C4'-P-C4' energy: -19.626
flat angles P-C4'-P energy: -12.923
tors. eta vs tors. theta energy: -24.405
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 356
Temperature: 1.092857
Total energy: -295.035193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.035193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.355582 (E_RNA)
where:
Base-Base interactions energy: -210.518
where: short stacking energy: -75.951
Base-Backbone interact. energy: -0.160
local terms energy: -84.678232
where:
bonds (distance) C4'-P energy: -19.579
bonds (distance) P-C4' energy: -14.795
flat angles C4'-P-C4' energy: -20.845
flat angles P-C4'-P energy: -10.985
tors. eta vs tors. theta energy: -18.474
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 356
Temperature: 1.157143
Total energy: -288.124040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.124040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.158727 (E_RNA)
where:
Base-Base interactions energy: -212.811
where: short stacking energy: -84.187
Base-Backbone interact. energy: 0.242
local terms energy: -75.589589
where:
bonds (distance) C4'-P energy: -20.559
bonds (distance) P-C4' energy: -11.530
flat angles C4'-P-C4' energy: -15.473
flat angles P-C4'-P energy: -6.941
tors. eta vs tors. theta energy: -21.087
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 356
Temperature: 1.221429
Total energy: -264.914822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.914822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.143346 (E_RNA)
where:
Base-Base interactions energy: -196.452
where: short stacking energy: -76.944
Base-Backbone interact. energy: -0.579
local terms energy: -77.111551
where:
bonds (distance) C4'-P energy: -14.524
bonds (distance) P-C4' energy: -14.135
flat angles C4'-P-C4' energy: -18.432
flat angles P-C4'-P energy: -6.898
tors. eta vs tors. theta energy: -23.123
Dist. restrs. and SS energy: 9.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 356
Temperature: 1.285714
Total energy: -265.249760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.249760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.476871 (E_RNA)
where:
Base-Base interactions energy: -188.338
where: short stacking energy: -73.936
Base-Backbone interact. energy: -0.531
local terms energy: -76.607435
where:
bonds (distance) C4'-P energy: -14.233
bonds (distance) P-C4' energy: -16.891
flat angles C4'-P-C4' energy: -18.677
flat angles P-C4'-P energy: -11.167
tors. eta vs tors. theta energy: -15.640
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -183.606301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.606301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.081187 (E_RNA)
where:
Base-Base interactions energy: -118.999
where: short stacking energy: -54.649
Base-Backbone interact. energy: -0.103
local terms energy: -69.979040
where:
bonds (distance) C4'-P energy: -13.282
bonds (distance) P-C4' energy: -15.918
flat angles C4'-P-C4' energy: -20.442
flat angles P-C4'-P energy: -8.506
tors. eta vs tors. theta energy: -11.830
Dist. restrs. and SS energy: 5.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -354.596416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.596416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.612090 (E_RNA)
where:
Base-Base interactions energy: -255.334
where: short stacking energy: -97.344
Base-Backbone interact. energy: 1.051
local terms energy: -100.329007
where:
bonds (distance) C4'-P energy: -19.625
bonds (distance) P-C4' energy: -20.167
flat angles C4'-P-C4' energy: -23.183
flat angles P-C4'-P energy: -14.091
tors. eta vs tors. theta energy: -23.263
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 357
Temperature: 0.964286
Total energy: -327.615922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.615922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.649823 (E_RNA)
where:
Base-Base interactions energy: -236.471
where: short stacking energy: -84.974
Base-Backbone interact. energy: 0.678
local terms energy: -91.857132
where:
bonds (distance) C4'-P energy: -19.128
bonds (distance) P-C4' energy: -20.520
flat angles C4'-P-C4' energy: -19.506
flat angles P-C4'-P energy: -12.632
tors. eta vs tors. theta energy: -20.071
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 357
Temperature: 1.028571
Total energy: -303.786470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.786470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.801890 (E_RNA)
where:
Base-Base interactions energy: -221.849
where: short stacking energy: -86.524
Base-Backbone interact. energy: -0.352
local terms energy: -81.600773
where:
bonds (distance) C4'-P energy: -15.307
bonds (distance) P-C4' energy: -18.144
flat angles C4'-P-C4' energy: -16.259
flat angles P-C4'-P energy: -11.815
tors. eta vs tors. theta energy: -20.075
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 357
Temperature: 1.092857
Total energy: -291.349345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.349345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.605710 (E_RNA)
where:
Base-Base interactions energy: -207.914
where: short stacking energy: -80.662
Base-Backbone interact. energy: -0.662
local terms energy: -83.029566
where:
bonds (distance) C4'-P energy: -18.284
bonds (distance) P-C4' energy: -16.998
flat angles C4'-P-C4' energy: -18.937
flat angles P-C4'-P energy: -9.828
tors. eta vs tors. theta energy: -18.983
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 357
Temperature: 1.157143
Total energy: -315.565432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.565432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.005160 (E_RNA)
where:
Base-Base interactions energy: -228.083
where: short stacking energy: -94.410
Base-Backbone interact. energy: -0.867
local terms energy: -87.055582
where:
bonds (distance) C4'-P energy: -17.468
bonds (distance) P-C4' energy: -17.941
flat angles C4'-P-C4' energy: -19.185
flat angles P-C4'-P energy: -10.628
tors. eta vs tors. theta energy: -21.834
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 357
Temperature: 1.221429
Total energy: -251.666996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.666996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.796367 (E_RNA)
where:
Base-Base interactions energy: -182.503
where: short stacking energy: -62.371
Base-Backbone interact. energy: 0.491
local terms energy: -69.784397
where:
bonds (distance) C4'-P energy: -12.720
bonds (distance) P-C4' energy: -14.703
flat angles C4'-P-C4' energy: -19.853
flat angles P-C4'-P energy: -7.683
tors. eta vs tors. theta energy: -14.826
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 357
Temperature: 1.285714
Total energy: -269.048890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.048890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.086037 (E_RNA)
where:
Base-Base interactions energy: -192.073
where: short stacking energy: -74.247
Base-Backbone interact. energy: 0.244
local terms energy: -85.256576
where:
bonds (distance) C4'-P energy: -14.574
bonds (distance) P-C4' energy: -14.660
flat angles C4'-P-C4' energy: -17.334
flat angles P-C4'-P energy: -13.306
tors. eta vs tors. theta energy: -25.381
Dist. restrs. and SS energy: 8.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -207.209135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.209135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.177349 (E_RNA)
where:
Base-Base interactions energy: -144.016
where: short stacking energy: -52.334
Base-Backbone interact. energy: -0.430
local terms energy: -64.732140
where:
bonds (distance) C4'-P energy: -13.806
bonds (distance) P-C4' energy: -13.092
flat angles C4'-P-C4' energy: -21.663
flat angles P-C4'-P energy: -6.110
tors. eta vs tors. theta energy: -10.061
Dist. restrs. and SS energy: 1.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 358
Temperature: 0.900000
Total energy: -343.840828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.840828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.930814 (E_RNA)
where:
Base-Base interactions energy: -244.885
where: short stacking energy: -100.732
Base-Backbone interact. energy: -0.287
local terms energy: -98.758897
where:
bonds (distance) C4'-P energy: -20.134
bonds (distance) P-C4' energy: -18.892
flat angles C4'-P-C4' energy: -19.384
flat angles P-C4'-P energy: -14.953
tors. eta vs tors. theta energy: -25.395
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 358
Temperature: 0.964286
Total energy: -316.975015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.975015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.979099 (E_RNA)
where:
Base-Base interactions energy: -223.130
where: short stacking energy: -83.384
Base-Backbone interact. energy: -0.187
local terms energy: -93.661675
where:
bonds (distance) C4'-P energy: -19.307
bonds (distance) P-C4' energy: -20.556
flat angles C4'-P-C4' energy: -19.930
flat angles P-C4'-P energy: -9.095
tors. eta vs tors. theta energy: -24.773
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 358
Temperature: 1.028571
Total energy: -312.662522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.662522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.700437 (E_RNA)
where:
Base-Base interactions energy: -225.162
where: short stacking energy: -84.218
Base-Backbone interact. energy: -0.653
local terms energy: -86.885465
where:
bonds (distance) C4'-P energy: -14.230
bonds (distance) P-C4' energy: -23.516
flat angles C4'-P-C4' energy: -15.593
flat angles P-C4'-P energy: -16.129
tors. eta vs tors. theta energy: -17.418
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 358
Temperature: 1.092857
Total energy: -295.069661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.069661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.128147 (E_RNA)
where:
Base-Base interactions energy: -211.378
where: short stacking energy: -76.417
Base-Backbone interact. energy: 0.054
local terms energy: -83.804295
where:
bonds (distance) C4'-P energy: -13.013
bonds (distance) P-C4' energy: -19.888
flat angles C4'-P-C4' energy: -19.992
flat angles P-C4'-P energy: -10.241
tors. eta vs tors. theta energy: -20.670
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 358
Temperature: 1.157143
Total energy: -284.322018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.322018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.593902 (E_RNA)
where:
Base-Base interactions energy: -201.482
where: short stacking energy: -72.423
Base-Backbone interact. energy: -0.864
local terms energy: -82.247862
where:
bonds (distance) C4'-P energy: -21.760
bonds (distance) P-C4' energy: -13.409
flat angles C4'-P-C4' energy: -20.993
flat angles P-C4'-P energy: -8.650
tors. eta vs tors. theta energy: -17.436
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 358
Temperature: 1.221429
Total energy: -267.857028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.857028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.013024 (E_RNA)
where:
Base-Base interactions energy: -188.577
where: short stacking energy: -68.400
Base-Backbone interact. energy: 0.218
local terms energy: -79.654302
where:
bonds (distance) C4'-P energy: -21.176
bonds (distance) P-C4' energy: -21.095
flat angles C4'-P-C4' energy: -20.026
flat angles P-C4'-P energy: -4.982
tors. eta vs tors. theta energy: -12.375
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 358
Temperature: 1.285714
Total energy: -264.260849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.260849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.957792 (E_RNA)
where:
Base-Base interactions energy: -194.442
where: short stacking energy: -80.584
Base-Backbone interact. energy: -0.870
local terms energy: -76.645292
where:
bonds (distance) C4'-P energy: -5.864
bonds (distance) P-C4' energy: -17.619
flat angles C4'-P-C4' energy: -16.210
flat angles P-C4'-P energy: -15.970
tors. eta vs tors. theta energy: -20.983
Dist. restrs. and SS energy: 7.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -195.820450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.820450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.846284 (E_RNA)
where:
Base-Base interactions energy: -143.284
where: short stacking energy: -53.167
Base-Backbone interact. energy: -0.257
local terms energy: -55.305288
where:
bonds (distance) C4'-P energy: -12.480
bonds (distance) P-C4' energy: -13.637
flat angles C4'-P-C4' energy: -8.465
flat angles P-C4'-P energy: -9.531
tors. eta vs tors. theta energy: -11.193
Dist. restrs. and SS energy: 3.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -350.919376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.919376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.959191 (E_RNA)
where:
Base-Base interactions energy: -240.415
where: short stacking energy: -99.928
Base-Backbone interact. energy: -0.446
local terms energy: -110.098405
where:
bonds (distance) C4'-P energy: -19.690
bonds (distance) P-C4' energy: -23.960
flat angles C4'-P-C4' energy: -22.226
flat angles P-C4'-P energy: -17.427
tors. eta vs tors. theta energy: -26.796
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 359
Temperature: 0.964286
Total energy: -331.320834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.320834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.396546 (E_RNA)
where:
Base-Base interactions energy: -238.438
where: short stacking energy: -94.706
Base-Backbone interact. energy: 1.961
local terms energy: -94.919787
where:
bonds (distance) C4'-P energy: -20.358
bonds (distance) P-C4' energy: -19.636
flat angles C4'-P-C4' energy: -15.973
flat angles P-C4'-P energy: -14.515
tors. eta vs tors. theta energy: -24.438
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 359
Temperature: 1.028571
Total energy: -319.622765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.622765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.628737 (E_RNA)
where:
Base-Base interactions energy: -224.966
where: short stacking energy: -88.689
Base-Backbone interact. energy: -0.334
local terms energy: -94.328924
where:
bonds (distance) C4'-P energy: -17.182
bonds (distance) P-C4' energy: -20.988
flat angles C4'-P-C4' energy: -22.551
flat angles P-C4'-P energy: -10.393
tors. eta vs tors. theta energy: -23.214
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 359
Temperature: 1.092857
Total energy: -299.785898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.785898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.835967 (E_RNA)
where:
Base-Base interactions energy: -224.540
where: short stacking energy: -79.525
Base-Backbone interact. energy: 3.650
local terms energy: -78.946146
where:
bonds (distance) C4'-P energy: -16.250
bonds (distance) P-C4' energy: -14.986
flat angles C4'-P-C4' energy: -17.772
flat angles P-C4'-P energy: -13.496
tors. eta vs tors. theta energy: -16.442
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 359
Temperature: 1.157143
Total energy: -286.490602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.490602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.590268 (E_RNA)
where:
Base-Base interactions energy: -208.788
where: short stacking energy: -76.643
Base-Backbone interact. energy: -0.937
local terms energy: -76.865012
where:
bonds (distance) C4'-P energy: -16.800
bonds (distance) P-C4' energy: -15.817
flat angles C4'-P-C4' energy: -14.307
flat angles P-C4'-P energy: -13.974
tors. eta vs tors. theta energy: -15.967
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 359
Temperature: 1.221429
Total energy: -267.358472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.358472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.191277 (E_RNA)
where:
Base-Base interactions energy: -185.652
where: short stacking energy: -71.674
Base-Backbone interact. energy: -1.234
local terms energy: -88.305569
where:
bonds (distance) C4'-P energy: -14.901
bonds (distance) P-C4' energy: -19.353
flat angles C4'-P-C4' energy: -18.512
flat angles P-C4'-P energy: -12.595
tors. eta vs tors. theta energy: -22.945
Dist. restrs. and SS energy: 7.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 359
Temperature: 1.285714
Total energy: -276.923192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.923192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.968687 (E_RNA)
where:
Base-Base interactions energy: -198.019
where: short stacking energy: -78.038
Base-Backbone interact. energy: 0.035
local terms energy: -78.983931
where:
bonds (distance) C4'-P energy: -15.998
bonds (distance) P-C4' energy: -11.055
flat angles C4'-P-C4' energy: -19.303
flat angles P-C4'-P energy: -15.904
tors. eta vs tors. theta energy: -16.725
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 359
Temperature: 1.350000
Total energy: -202.225027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.225027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.018615 (E_RNA)
where:
Base-Base interactions energy: -142.079
where: short stacking energy: -55.908
Base-Backbone interact. energy: 0.677
local terms energy: -67.616210
where:
bonds (distance) C4'-P energy: -13.771
bonds (distance) P-C4' energy: -14.727
flat angles C4'-P-C4' energy: -15.484
flat angles P-C4'-P energy: -10.076
tors. eta vs tors. theta energy: -13.559
Dist. restrs. and SS energy: 6.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -348.750668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.750668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.851982 (E_RNA)
where:
Base-Base interactions energy: -251.537
where: short stacking energy: -100.263
Base-Backbone interact. energy: 0.130
local terms energy: -97.444694
where:
bonds (distance) C4'-P energy: -19.405
bonds (distance) P-C4' energy: -18.753
flat angles C4'-P-C4' energy: -19.552
flat angles P-C4'-P energy: -15.547
tors. eta vs tors. theta energy: -24.188
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 360
Temperature: 0.964286
Total energy: -316.690299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.690299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.695590 (E_RNA)
where:
Base-Base interactions energy: -234.547
where: short stacking energy: -94.530
Base-Backbone interact. energy: 0.405
local terms energy: -82.553611
where:
bonds (distance) C4'-P energy: -15.580
bonds (distance) P-C4' energy: -16.430
flat angles C4'-P-C4' energy: -15.057
flat angles P-C4'-P energy: -13.532
tors. eta vs tors. theta energy: -21.956
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 360
Temperature: 1.028571
Total energy: -306.471934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.471934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.560066 (E_RNA)
where:
Base-Base interactions energy: -220.460
where: short stacking energy: -80.180
Base-Backbone interact. energy: -0.246
local terms energy: -85.854229
where:
bonds (distance) C4'-P energy: -17.419
bonds (distance) P-C4' energy: -16.180
flat angles C4'-P-C4' energy: -21.955
flat angles P-C4'-P energy: -9.322
tors. eta vs tors. theta energy: -20.978
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 360
Temperature: 1.092857
Total energy: -305.639374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.639374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.182115 (E_RNA)
where:
Base-Base interactions energy: -225.021
where: short stacking energy: -94.373
Base-Backbone interact. energy: -0.939
local terms energy: -80.221838
where:
bonds (distance) C4'-P energy: -11.166
bonds (distance) P-C4' energy: -20.141
flat angles C4'-P-C4' energy: -16.496
flat angles P-C4'-P energy: -7.838
tors. eta vs tors. theta energy: -24.581
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 360
Temperature: 1.157143
Total energy: -272.602816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.602816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.630030 (E_RNA)
where:
Base-Base interactions energy: -202.097
where: short stacking energy: -87.162
Base-Backbone interact. energy: -0.826
local terms energy: -80.707103
where:
bonds (distance) C4'-P energy: -10.215
bonds (distance) P-C4' energy: -15.847
flat angles C4'-P-C4' energy: -20.401
flat angles P-C4'-P energy: -12.040
tors. eta vs tors. theta energy: -22.205
Dist. restrs. and SS energy: 11.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 360
Temperature: 1.221429
Total energy: -292.159870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.159870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.482056 (E_RNA)
where:
Base-Base interactions energy: -211.452
where: short stacking energy: -76.980
Base-Backbone interact. energy: -0.645
local terms energy: -80.385520
where:
bonds (distance) C4'-P energy: -13.530
bonds (distance) P-C4' energy: -13.680
flat angles C4'-P-C4' energy: -19.006
flat angles P-C4'-P energy: -14.423
tors. eta vs tors. theta energy: -19.747
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 360
Temperature: 1.285714
Total energy: -252.806567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.806567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.918073 (E_RNA)
where:
Base-Base interactions energy: -184.968
where: short stacking energy: -74.130
Base-Backbone interact. energy: 4.667
local terms energy: -72.617012
where:
bonds (distance) C4'-P energy: -9.919
bonds (distance) P-C4' energy: -19.075
flat angles C4'-P-C4' energy: -16.114
flat angles P-C4'-P energy: -13.132
tors. eta vs tors. theta energy: -14.378
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -202.489198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.489198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.454684 (E_RNA)
where:
Base-Base interactions energy: -143.262
where: short stacking energy: -60.666
Base-Backbone interact. energy: 1.948
local terms energy: -62.140307
where:
bonds (distance) C4'-P energy: -18.887
bonds (distance) P-C4' energy: -8.044
flat angles C4'-P-C4' energy: -12.159
flat angles P-C4'-P energy: -7.722
tors. eta vs tors. theta energy: -15.328
Dist. restrs. and SS energy: 0.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -347.313967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.313967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.335772 (E_RNA)
where:
Base-Base interactions energy: -247.616
where: short stacking energy: -99.088
Base-Backbone interact. energy: -0.330
local terms energy: -99.389672
where:
bonds (distance) C4'-P energy: -13.923
bonds (distance) P-C4' energy: -21.771
flat angles C4'-P-C4' energy: -21.410
flat angles P-C4'-P energy: -15.799
tors. eta vs tors. theta energy: -26.487
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 361
Temperature: 0.964286
Total energy: -315.140443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.140443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.221894 (E_RNA)
where:
Base-Base interactions energy: -216.523
where: short stacking energy: -83.472
Base-Backbone interact. energy: 1.074
local terms energy: -99.772484
where:
bonds (distance) C4'-P energy: -18.979
bonds (distance) P-C4' energy: -19.858
flat angles C4'-P-C4' energy: -20.907
flat angles P-C4'-P energy: -17.397
tors. eta vs tors. theta energy: -22.632
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 361
Temperature: 1.028571
Total energy: -310.924321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.924321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.142683 (E_RNA)
where:
Base-Base interactions energy: -222.317
where: short stacking energy: -89.849
Base-Backbone interact. energy: 0.523
local terms energy: -89.348676
where:
bonds (distance) C4'-P energy: -16.470
bonds (distance) P-C4' energy: -19.213
flat angles C4'-P-C4' energy: -19.568
flat angles P-C4'-P energy: -10.140
tors. eta vs tors. theta energy: -23.957
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 361
Temperature: 1.092857
Total energy: -283.826369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.826369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.420472 (E_RNA)
where:
Base-Base interactions energy: -199.019
where: short stacking energy: -73.424
Base-Backbone interact. energy: -0.324
local terms energy: -92.078243
where:
bonds (distance) C4'-P energy: -18.891
bonds (distance) P-C4' energy: -18.818
flat angles C4'-P-C4' energy: -19.495
flat angles P-C4'-P energy: -14.452
tors. eta vs tors. theta energy: -20.422
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: 5, replica: 6
=====================================
Write number: 361
Temperature: 1.157143
Total energy: -305.179700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.179700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.237210 (E_RNA)
where:
Base-Base interactions energy: -213.734
where: short stacking energy: -85.176
Base-Backbone interact. energy: -0.566
local terms energy: -90.937738
where:
bonds (distance) C4'-P energy: -18.990
bonds (distance) P-C4' energy: -18.003
flat angles C4'-P-C4' energy: -19.575
flat angles P-C4'-P energy: -11.030
tors. eta vs tors. theta energy: -23.340
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 361
Temperature: 1.221429
Total energy: -303.819633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.819633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.864471 (E_RNA)
where:
Base-Base interactions energy: -220.371
where: short stacking energy: -87.200
Base-Backbone interact. energy: -0.494
local terms energy: -82.999943
where:
bonds (distance) C4'-P energy: -16.681
bonds (distance) P-C4' energy: -21.472
flat angles C4'-P-C4' energy: -15.897
flat angles P-C4'-P energy: -11.244
tors. eta vs tors. theta energy: -17.706
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 361
Temperature: 1.285714
Total energy: -240.924390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.924390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.980604 (E_RNA)
where:
Base-Base interactions energy: -167.335
where: short stacking energy: -58.057
Base-Backbone interact. energy: 1.330
local terms energy: -74.975677
where:
bonds (distance) C4'-P energy: -18.374
bonds (distance) P-C4' energy: -16.573
flat angles C4'-P-C4' energy: -18.400
flat angles P-C4'-P energy: -12.543
tors. eta vs tors. theta energy: -9.086
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -196.733933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.733933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.123643 (E_RNA)
where:
Base-Base interactions energy: -144.912
where: short stacking energy: -69.227
Base-Backbone interact. energy: -1.888
local terms energy: -59.322738
where:
bonds (distance) C4'-P energy: -20.862
bonds (distance) P-C4' energy: -13.704
flat angles C4'-P-C4' energy: -9.911
flat angles P-C4'-P energy: -6.346
tors. eta vs tors. theta energy: -8.499
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: 1, replica: 5
=====================================
Write number: 362
Temperature: 0.900000
Total energy: -339.980150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.980150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.022600 (E_RNA)
where:
Base-Base interactions energy: -235.495
where: short stacking energy: -89.856
Base-Backbone interact. energy: 0.189
local terms energy: -104.717231
where:
bonds (distance) C4'-P energy: -22.208
bonds (distance) P-C4' energy: -23.674
flat angles C4'-P-C4' energy: -19.196
flat angles P-C4'-P energy: -14.076
tors. eta vs tors. theta energy: -25.563
Dist. restrs. and SS energy: 0.042 (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: 8
=====================================
Write number: 362
Temperature: 0.964286
Total energy: -322.886390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.886390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.082207 (E_RNA)
where:
Base-Base interactions energy: -229.855
where: short stacking energy: -93.445
Base-Backbone interact. energy: 0.704
local terms energy: -93.931238
where:
bonds (distance) C4'-P energy: -13.199
bonds (distance) P-C4' energy: -20.732
flat angles C4'-P-C4' energy: -24.209
flat angles P-C4'-P energy: -10.997
tors. eta vs tors. theta energy: -24.795
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 362
Temperature: 1.028571
Total energy: -297.901180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.901180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.925529 (E_RNA)
where:
Base-Base interactions energy: -227.446
where: short stacking energy: -87.037
Base-Backbone interact. energy: 1.538
local terms energy: -77.017562
where:
bonds (distance) C4'-P energy: -11.244
bonds (distance) P-C4' energy: -20.452
flat angles C4'-P-C4' energy: -13.928
flat angles P-C4'-P energy: -12.009
tors. eta vs tors. theta energy: -19.385
Dist. restrs. and SS energy: 5.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 362
Temperature: 1.092857
Total energy: -319.074044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.074044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.215994 (E_RNA)
where:
Base-Base interactions energy: -230.931
where: short stacking energy: -96.768
Base-Backbone interact. energy: -0.173
local terms energy: -88.111330
where:
bonds (distance) C4'-P energy: -18.166
bonds (distance) P-C4' energy: -13.097
flat angles C4'-P-C4' energy: -20.003
flat angles P-C4'-P energy: -13.003
tors. eta vs tors. theta energy: -23.842
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 362
Temperature: 1.157143
Total energy: -304.769674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.769674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.774126 (E_RNA)
where:
Base-Base interactions energy: -228.317
where: short stacking energy: -86.517
Base-Backbone interact. energy: -0.322
local terms energy: -76.135138
where:
bonds (distance) C4'-P energy: -15.698
bonds (distance) P-C4' energy: -21.336
flat angles C4'-P-C4' energy: -14.933
flat angles P-C4'-P energy: -3.128
tors. eta vs tors. theta energy: -21.041
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 362
Temperature: 1.221429
Total energy: -299.758355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.758355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.802053 (E_RNA)
where:
Base-Base interactions energy: -214.405
where: short stacking energy: -81.546
Base-Backbone interact. energy: -0.997
local terms energy: -84.399757
where:
bonds (distance) C4'-P energy: -14.267
bonds (distance) P-C4' energy: -19.627
flat angles C4'-P-C4' energy: -16.131
flat angles P-C4'-P energy: -11.731
tors. eta vs tors. theta energy: -22.644
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 362
Temperature: 1.285714
Total energy: -203.779778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.779778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.159943 (E_RNA)
where:
Base-Base interactions energy: -147.681
where: short stacking energy: -71.696
Base-Backbone interact. energy: -1.092
local terms energy: -64.387586
where:
bonds (distance) C4'-P energy: -17.351
bonds (distance) P-C4' energy: -17.695
flat angles C4'-P-C4' energy: -11.565
flat angles P-C4'-P energy: -9.013
tors. eta vs tors. theta energy: -8.764
Dist. restrs. and SS energy: 9.380 (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: 2
=====================================
Write number: 362
Temperature: 1.350000
Total energy: -240.647042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.647042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.869773 (E_RNA)
where:
Base-Base interactions energy: -168.854
where: short stacking energy: -66.455
Base-Backbone interact. energy: 0.482
local terms energy: -72.498530
where:
bonds (distance) C4'-P energy: -14.620
bonds (distance) P-C4' energy: -20.101
flat angles C4'-P-C4' energy: -17.036
flat angles P-C4'-P energy: -9.025
tors. eta vs tors. theta energy: -11.717
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 363
Temperature: 0.900000
Total energy: -355.097777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.097777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.148531 (E_RNA)
where:
Base-Base interactions energy: -248.970
where: short stacking energy: -99.529
Base-Backbone interact. energy: -0.698
local terms energy: -105.480257
where:
bonds (distance) C4'-P energy: -21.620
bonds (distance) P-C4' energy: -21.090
flat angles C4'-P-C4' energy: -23.921
flat angles P-C4'-P energy: -16.246
tors. eta vs tors. theta energy: -22.604
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 363
Temperature: 0.964286
Total energy: -310.500095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.500095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.958812 (E_RNA)
where:
Base-Base interactions energy: -226.903
where: short stacking energy: -90.556
Base-Backbone interact. energy: -1.340
local terms energy: -89.715643
where:
bonds (distance) C4'-P energy: -16.615
bonds (distance) P-C4' energy: -15.846
flat angles C4'-P-C4' energy: -17.608
flat angles P-C4'-P energy: -14.943
tors. eta vs tors. theta energy: -24.704
Dist. restrs. and SS energy: 7.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 363
Temperature: 1.028571
Total energy: -321.901681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.901681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.051445 (E_RNA)
where:
Base-Base interactions energy: -224.989
where: short stacking energy: -98.428
Base-Backbone interact. energy: -0.345
local terms energy: -96.716997
where:
bonds (distance) C4'-P energy: -17.439
bonds (distance) P-C4' energy: -21.006
flat angles C4'-P-C4' energy: -21.668
flat angles P-C4'-P energy: -11.672
tors. eta vs tors. theta energy: -24.932
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 363
Temperature: 1.092857
Total energy: -309.257651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.257651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.390855 (E_RNA)
where:
Base-Base interactions energy: -228.375
where: short stacking energy: -87.912
Base-Backbone interact. energy: -0.453
local terms energy: -80.563189
where:
bonds (distance) C4'-P energy: -15.708
bonds (distance) P-C4' energy: -14.962
flat angles C4'-P-C4' energy: -13.247
flat angles P-C4'-P energy: -14.237
tors. eta vs tors. theta energy: -22.410
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 363
Temperature: 1.157143
Total energy: -300.518796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.518796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.652415 (E_RNA)
where:
Base-Base interactions energy: -220.602
where: short stacking energy: -74.750
Base-Backbone interact. energy: -0.548
local terms energy: -79.502327
where:
bonds (distance) C4'-P energy: -16.505
bonds (distance) P-C4' energy: -13.805
flat angles C4'-P-C4' energy: -16.694
flat angles P-C4'-P energy: -11.899
tors. eta vs tors. theta energy: -20.599
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 363
Temperature: 1.221429
Total energy: -276.804955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.804955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.337464 (E_RNA)
where:
Base-Base interactions energy: -202.672
where: short stacking energy: -77.650
Base-Backbone interact. energy: 0.131
local terms energy: -74.795867
where:
bonds (distance) C4'-P energy: -9.188
bonds (distance) P-C4' energy: -14.102
flat angles C4'-P-C4' energy: -20.290
flat angles P-C4'-P energy: -10.048
tors. eta vs tors. theta energy: -21.168
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 363
Temperature: 1.285714
Total energy: -200.862791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.862791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.322054 (E_RNA)
where:
Base-Base interactions energy: -129.313
where: short stacking energy: -62.580
Base-Backbone interact. energy: -0.527
local terms energy: -74.481748
where:
bonds (distance) C4'-P energy: -17.166
bonds (distance) P-C4' energy: -19.341
flat angles C4'-P-C4' energy: -15.676
flat angles P-C4'-P energy: -9.760
tors. eta vs tors. theta energy: -12.539
Dist. restrs. and SS energy: 3.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -226.983061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.983061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.208835 (E_RNA)
where:
Base-Base interactions energy: -160.746
where: short stacking energy: -56.754
Base-Backbone interact. energy: 1.107
local terms energy: -67.569200
where:
bonds (distance) C4'-P energy: -4.564
bonds (distance) P-C4' energy: -19.107
flat angles C4'-P-C4' energy: -17.735
flat angles P-C4'-P energy: -13.696
tors. eta vs tors. theta energy: -12.467
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 364
Temperature: 0.900000
Total energy: -336.566846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.566846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.661984 (E_RNA)
where:
Base-Base interactions energy: -236.990
where: short stacking energy: -94.354
Base-Backbone interact. energy: -0.186
local terms energy: -99.485448
where:
bonds (distance) C4'-P energy: -16.555
bonds (distance) P-C4' energy: -19.469
flat angles C4'-P-C4' energy: -22.301
flat angles P-C4'-P energy: -15.955
tors. eta vs tors. theta energy: -25.206
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 364
Temperature: 0.964286
Total energy: -313.917095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.917095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.070967 (E_RNA)
where:
Base-Base interactions energy: -225.537
where: short stacking energy: -87.179
Base-Backbone interact. energy: -0.725
local terms energy: -95.809523
where:
bonds (distance) C4'-P energy: -19.613
bonds (distance) P-C4' energy: -17.818
flat angles C4'-P-C4' energy: -20.301
flat angles P-C4'-P energy: -13.790
tors. eta vs tors. theta energy: -24.288
Dist. restrs. and SS energy: 8.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 364
Temperature: 1.028571
Total energy: -294.148275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.148275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.254358 (E_RNA)
where:
Base-Base interactions energy: -211.269
where: short stacking energy: -84.246
Base-Backbone interact. energy: -0.680
local terms energy: -82.305691
where:
bonds (distance) C4'-P energy: -15.981
bonds (distance) P-C4' energy: -18.613
flat angles C4'-P-C4' energy: -12.785
flat angles P-C4'-P energy: -16.562
tors. eta vs tors. theta energy: -18.364
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 364
Temperature: 1.092857
Total energy: -313.315706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.315706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.526083 (E_RNA)
where:
Base-Base interactions energy: -226.425
where: short stacking energy: -95.934
Base-Backbone interact. energy: -0.934
local terms energy: -86.166623
where:
bonds (distance) C4'-P energy: -15.324
bonds (distance) P-C4' energy: -15.010
flat angles C4'-P-C4' energy: -20.440
flat angles P-C4'-P energy: -10.844
tors. eta vs tors. theta energy: -24.547
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 364
Temperature: 1.157143
Total energy: -288.864964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.864964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.145427 (E_RNA)
where:
Base-Base interactions energy: -210.976
where: short stacking energy: -82.906
Base-Backbone interact. energy: -1.515
local terms energy: -76.654469
where:
bonds (distance) C4'-P energy: -12.988
bonds (distance) P-C4' energy: -10.962
flat angles C4'-P-C4' energy: -20.028
flat angles P-C4'-P energy: -10.993
tors. eta vs tors. theta energy: -21.684
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 364
Temperature: 1.221429
Total energy: -293.106048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.106048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.314857 (E_RNA)
where:
Base-Base interactions energy: -204.076
where: short stacking energy: -75.378
Base-Backbone interact. energy: -0.889
local terms energy: -88.349747
where:
bonds (distance) C4'-P energy: -19.162
bonds (distance) P-C4' energy: -19.213
flat angles C4'-P-C4' energy: -18.000
flat angles P-C4'-P energy: -15.843
tors. eta vs tors. theta energy: -16.132
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 364
Temperature: 1.285714
Total energy: -238.054640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.054640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.058187 (E_RNA)
where:
Base-Base interactions energy: -161.804
where: short stacking energy: -60.588
Base-Backbone interact. energy: 0.270
local terms energy: -76.524327
where:
bonds (distance) C4'-P energy: -15.456
bonds (distance) P-C4' energy: -20.485
flat angles C4'-P-C4' energy: -13.990
flat angles P-C4'-P energy: -12.935
tors. eta vs tors. theta energy: -13.659
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -199.969217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.969217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.178261 (E_RNA)
where:
Base-Base interactions energy: -139.651
where: short stacking energy: -64.891
Base-Backbone interact. energy: -0.675
local terms energy: -64.852200
where:
bonds (distance) C4'-P energy: -13.517
bonds (distance) P-C4' energy: -12.328
flat angles C4'-P-C4' energy: -13.186
flat angles P-C4'-P energy: -12.133
tors. eta vs tors. theta energy: -13.688
Dist. restrs. and SS energy: 5.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -346.983712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.983712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.109620 (E_RNA)
where:
Base-Base interactions energy: -244.628
where: short stacking energy: -101.824
Base-Backbone interact. energy: 1.543
local terms energy: -104.024177
where:
bonds (distance) C4'-P energy: -17.369
bonds (distance) P-C4' energy: -22.846
flat angles C4'-P-C4' energy: -23.047
flat angles P-C4'-P energy: -15.747
tors. eta vs tors. theta energy: -25.015
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 365
Temperature: 0.964286
Total energy: -319.209794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.209794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.366598 (E_RNA)
where:
Base-Base interactions energy: -224.448
where: short stacking energy: -86.323
Base-Backbone interact. energy: -1.156
local terms energy: -93.763245
where:
bonds (distance) C4'-P energy: -20.452
bonds (distance) P-C4' energy: -20.292
flat angles C4'-P-C4' energy: -18.595
flat angles P-C4'-P energy: -13.706
tors. eta vs tors. theta energy: -20.719
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 365
Temperature: 1.028571
Total energy: -302.850788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.850788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.503025 (E_RNA)
where:
Base-Base interactions energy: -210.806
where: short stacking energy: -83.882
Base-Backbone interact. energy: -0.023
local terms energy: -99.673621
where:
bonds (distance) C4'-P energy: -16.910
bonds (distance) P-C4' energy: -22.563
flat angles C4'-P-C4' energy: -21.052
flat angles P-C4'-P energy: -16.236
tors. eta vs tors. theta energy: -22.912
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: 4, replica: 6
=====================================
Write number: 365
Temperature: 1.092857
Total energy: -292.353262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.353262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.668922 (E_RNA)
where:
Base-Base interactions energy: -205.794
where: short stacking energy: -74.944
Base-Backbone interact. energy: -0.678
local terms energy: -86.196199
where:
bonds (distance) C4'-P energy: -11.994
bonds (distance) P-C4' energy: -23.526
flat angles C4'-P-C4' energy: -19.167
flat angles P-C4'-P energy: -15.382
tors. eta vs tors. theta energy: -16.127
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 365
Temperature: 1.157143
Total energy: -308.914425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.914425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.985604 (E_RNA)
where:
Base-Base interactions energy: -219.465
where: short stacking energy: -89.173
Base-Backbone interact. energy: -0.574
local terms energy: -88.946648
where:
bonds (distance) C4'-P energy: -20.448
bonds (distance) P-C4' energy: -22.187
flat angles C4'-P-C4' energy: -16.314
flat angles P-C4'-P energy: -7.629
tors. eta vs tors. theta energy: -22.370
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 365
Temperature: 1.221429
Total energy: -259.945181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.945181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.024428 (E_RNA)
where:
Base-Base interactions energy: -180.273
where: short stacking energy: -62.908
Base-Backbone interact. energy: 0.703
local terms energy: -80.454359
where:
bonds (distance) C4'-P energy: -18.366
bonds (distance) P-C4' energy: -18.239
flat angles C4'-P-C4' energy: -16.390
flat angles P-C4'-P energy: -12.378
tors. eta vs tors. theta energy: -15.082
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 365
Temperature: 1.285714
Total energy: -289.560183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.560183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.794846 (E_RNA)
where:
Base-Base interactions energy: -212.268
where: short stacking energy: -81.334
Base-Backbone interact. energy: -0.220
local terms energy: -77.306830
where:
bonds (distance) C4'-P energy: -18.751
bonds (distance) P-C4' energy: -16.170
flat angles C4'-P-C4' energy: -14.053
flat angles P-C4'-P energy: -8.971
tors. eta vs tors. theta energy: -19.361
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 365
Temperature: 1.350000
Total energy: -171.172886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.172886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.622721 (E_RNA)
where:
Base-Base interactions energy: -112.916
where: short stacking energy: -37.320
Base-Backbone interact. energy: -0.628
local terms energy: -60.078482
where:
bonds (distance) C4'-P energy: -14.504
bonds (distance) P-C4' energy: -7.502
flat angles C4'-P-C4' energy: -21.089
flat angles P-C4'-P energy: -8.765
tors. eta vs tors. theta energy: -8.219
Dist. restrs. and SS energy: 2.450 (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: 5
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -346.849039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.849039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.938602 (E_RNA)
where:
Base-Base interactions energy: -245.821
where: short stacking energy: -101.140
Base-Backbone interact. energy: 0.248
local terms energy: -101.366082
where:
bonds (distance) C4'-P energy: -16.499
bonds (distance) P-C4' energy: -21.271
flat angles C4'-P-C4' energy: -21.368
flat angles P-C4'-P energy: -17.255
tors. eta vs tors. theta energy: -24.973
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 366
Temperature: 0.964286
Total energy: -333.646200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.646200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.696942 (E_RNA)
where:
Base-Base interactions energy: -244.059
where: short stacking energy: -102.110
Base-Backbone interact. energy: -0.538
local terms energy: -89.100086
where:
bonds (distance) C4'-P energy: -17.112
bonds (distance) P-C4' energy: -22.410
flat angles C4'-P-C4' energy: -19.821
flat angles P-C4'-P energy: -9.730
tors. eta vs tors. theta energy: -20.026
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 366
Temperature: 1.028571
Total energy: -295.688324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.688324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.825600 (E_RNA)
where:
Base-Base interactions energy: -212.263
where: short stacking energy: -77.551
Base-Backbone interact. energy: -0.555
local terms energy: -83.007075
where:
bonds (distance) C4'-P energy: -18.140
bonds (distance) P-C4' energy: -18.983
flat angles C4'-P-C4' energy: -14.117
flat angles P-C4'-P energy: -14.055
tors. eta vs tors. theta energy: -17.712
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 366
Temperature: 1.092857
Total energy: -301.664769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.664769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.443089 (E_RNA)
where:
Base-Base interactions energy: -222.698
where: short stacking energy: -88.440
Base-Backbone interact. energy: -0.871
local terms energy: -85.873701
where:
bonds (distance) C4'-P energy: -16.372
bonds (distance) P-C4' energy: -16.313
flat angles C4'-P-C4' energy: -16.181
flat angles P-C4'-P energy: -13.434
tors. eta vs tors. theta energy: -23.573
Dist. restrs. and SS energy: 7.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 366
Temperature: 1.157143
Total energy: -291.424839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.424839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.487131 (E_RNA)
where:
Base-Base interactions energy: -210.324
where: short stacking energy: -70.797
Base-Backbone interact. energy: -0.779
local terms energy: -80.383934
where:
bonds (distance) C4'-P energy: -15.174
bonds (distance) P-C4' energy: -19.213
flat angles C4'-P-C4' energy: -13.486
flat angles P-C4'-P energy: -14.280
tors. eta vs tors. theta energy: -18.231
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 366
Temperature: 1.221429
Total energy: -265.843591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.843591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.029890 (E_RNA)
where:
Base-Base interactions energy: -179.746
where: short stacking energy: -78.421
Base-Backbone interact. energy: 0.603
local terms energy: -86.886629
where:
bonds (distance) C4'-P energy: -16.826
bonds (distance) P-C4' energy: -20.606
flat angles C4'-P-C4' energy: -16.950
flat angles P-C4'-P energy: -12.012
tors. eta vs tors. theta energy: -20.493
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 366
Temperature: 1.285714
Total energy: -284.155023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.155023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.407485 (E_RNA)
where:
Base-Base interactions energy: -207.688
where: short stacking energy: -77.422
Base-Backbone interact. energy: -0.624
local terms energy: -76.095828
where:
bonds (distance) C4'-P energy: -12.342
bonds (distance) P-C4' energy: -19.058
flat angles C4'-P-C4' energy: -18.427
flat angles P-C4'-P energy: -8.453
tors. eta vs tors. theta energy: -17.816
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -178.712137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.712137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.788961 (E_RNA)
where:
Base-Base interactions energy: -125.333
where: short stacking energy: -41.053
Base-Backbone interact. energy: 0.938
local terms energy: -58.393861
where:
bonds (distance) C4'-P energy: -18.147
bonds (distance) P-C4' energy: -14.094
flat angles C4'-P-C4' energy: -14.537
flat angles P-C4'-P energy: -10.240
tors. eta vs tors. theta energy: -1.376
Dist. restrs. and SS energy: 4.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -347.312882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.312882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.340812 (E_RNA)
where:
Base-Base interactions energy: -253.563
where: short stacking energy: -100.871
Base-Backbone interact. energy: 5.844
local terms energy: -99.621448
where:
bonds (distance) C4'-P energy: -19.322
bonds (distance) P-C4' energy: -21.782
flat angles C4'-P-C4' energy: -21.139
flat angles P-C4'-P energy: -14.306
tors. eta vs tors. theta energy: -23.073
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 367
Temperature: 0.964286
Total energy: -329.728203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.728203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.844736 (E_RNA)
where:
Base-Base interactions energy: -227.067
where: short stacking energy: -94.085
Base-Backbone interact. energy: -1.472
local terms energy: -101.305637
where:
bonds (distance) C4'-P energy: -20.979
bonds (distance) P-C4' energy: -20.431
flat angles C4'-P-C4' energy: -21.850
flat angles P-C4'-P energy: -14.197
tors. eta vs tors. theta energy: -23.849
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 367
Temperature: 1.028571
Total energy: -291.931291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.931291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.089664 (E_RNA)
where:
Base-Base interactions energy: -202.593
where: short stacking energy: -75.365
Base-Backbone interact. energy: -0.565
local terms energy: -88.931710
where:
bonds (distance) C4'-P energy: -12.317
bonds (distance) P-C4' energy: -21.722
flat angles C4'-P-C4' energy: -20.472
flat angles P-C4'-P energy: -18.465
tors. eta vs tors. theta energy: -15.957
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 367
Temperature: 1.092857
Total energy: -304.403326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.403326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.623838 (E_RNA)
where:
Base-Base interactions energy: -216.827
where: short stacking energy: -84.897
Base-Backbone interact. energy: -0.501
local terms energy: -87.295618
where:
bonds (distance) C4'-P energy: -10.087
bonds (distance) P-C4' energy: -17.826
flat angles C4'-P-C4' energy: -19.932
flat angles P-C4'-P energy: -16.348
tors. eta vs tors. theta energy: -23.103
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 367
Temperature: 1.157143
Total energy: -288.324698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.324698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.362401 (E_RNA)
where:
Base-Base interactions energy: -202.655
where: short stacking energy: -83.079
Base-Backbone interact. energy: -0.004
local terms energy: -92.704145
where:
bonds (distance) C4'-P energy: -15.761
bonds (distance) P-C4' energy: -17.998
flat angles C4'-P-C4' energy: -21.423
flat angles P-C4'-P energy: -13.190
tors. eta vs tors. theta energy: -24.332
Dist. restrs. and SS energy: 7.038 (S_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: 367
Temperature: 1.221429
Total energy: -277.088484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.088484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.300878 (E_RNA)
where:
Base-Base interactions energy: -202.469
where: short stacking energy: -73.797
Base-Backbone interact. energy: -0.878
local terms energy: -73.953324
where:
bonds (distance) C4'-P energy: -18.084
bonds (distance) P-C4' energy: -16.109
flat angles C4'-P-C4' energy: -11.893
flat angles P-C4'-P energy: -9.034
tors. eta vs tors. theta energy: -18.833
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 367
Temperature: 1.285714
Total energy: -251.614407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.614407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.007021 (E_RNA)
where:
Base-Base interactions energy: -175.569
where: short stacking energy: -67.810
Base-Backbone interact. energy: 0.104
local terms energy: -76.541903
where:
bonds (distance) C4'-P energy: -19.322
bonds (distance) P-C4' energy: -14.942
flat angles C4'-P-C4' energy: -18.590
flat angles P-C4'-P energy: -10.432
tors. eta vs tors. theta energy: -13.256
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -170.669853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.669853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.693999 (E_RNA)
where:
Base-Base interactions energy: -113.827
where: short stacking energy: -41.501
Base-Backbone interact. energy: 0.174
local terms energy: -62.040904
where:
bonds (distance) C4'-P energy: -14.997
bonds (distance) P-C4' energy: -17.980
flat angles C4'-P-C4' energy: -12.556
flat angles P-C4'-P energy: -9.155
tors. eta vs tors. theta energy: -7.352
Dist. restrs. and SS energy: 5.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -348.232926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.232926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.295167 (E_RNA)
where:
Base-Base interactions energy: -255.729
where: short stacking energy: -105.846
Base-Backbone interact. energy: 2.464
local terms energy: -95.030542
where:
bonds (distance) C4'-P energy: -13.594
bonds (distance) P-C4' energy: -18.236
flat angles C4'-P-C4' energy: -20.392
flat angles P-C4'-P energy: -17.071
tors. eta vs tors. theta energy: -25.738
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 368
Temperature: 0.964286
Total energy: -318.480946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.480946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.639735 (E_RNA)
where:
Base-Base interactions energy: -223.948
where: short stacking energy: -88.967
Base-Backbone interact. energy: -0.989
local terms energy: -93.703218
where:
bonds (distance) C4'-P energy: -18.524
bonds (distance) P-C4' energy: -20.316
flat angles C4'-P-C4' energy: -19.296
flat angles P-C4'-P energy: -12.359
tors. eta vs tors. theta energy: -23.209
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 368
Temperature: 1.028571
Total energy: -321.905488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.905488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.979911 (E_RNA)
where:
Base-Base interactions energy: -228.897
where: short stacking energy: -86.486
Base-Backbone interact. energy: -0.311
local terms energy: -92.772457
where:
bonds (distance) C4'-P energy: -21.488
bonds (distance) P-C4' energy: -14.000
flat angles C4'-P-C4' energy: -20.310
flat angles P-C4'-P energy: -16.812
tors. eta vs tors. theta energy: -20.163
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 368
Temperature: 1.092857
Total energy: -297.031795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.031795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.278764 (E_RNA)
where:
Base-Base interactions energy: -218.548
where: short stacking energy: -94.082
Base-Backbone interact. energy: -0.074
local terms energy: -78.656722
where:
bonds (distance) C4'-P energy: -14.967
bonds (distance) P-C4' energy: -12.667
flat angles C4'-P-C4' energy: -22.538
flat angles P-C4'-P energy: -10.602
tors. eta vs tors. theta energy: -17.883
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 368
Temperature: 1.157143
Total energy: -295.248244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.248244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.338410 (E_RNA)
where:
Base-Base interactions energy: -210.838
where: short stacking energy: -85.694
Base-Backbone interact. energy: -0.214
local terms energy: -84.286506
where:
bonds (distance) C4'-P energy: -14.101
bonds (distance) P-C4' energy: -11.759
flat angles C4'-P-C4' energy: -20.740
flat angles P-C4'-P energy: -15.490
tors. eta vs tors. theta energy: -22.197
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 368
Temperature: 1.221429
Total energy: -276.764192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.764192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.639950 (E_RNA)
where:
Base-Base interactions energy: -198.969
where: short stacking energy: -87.941
Base-Backbone interact. energy: -1.777
local terms energy: -81.893492
where:
bonds (distance) C4'-P energy: -12.972
bonds (distance) P-C4' energy: -11.480
flat angles C4'-P-C4' energy: -20.481
flat angles P-C4'-P energy: -14.329
tors. eta vs tors. theta energy: -22.632
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: 7, replica: 2
=====================================
Write number: 368
Temperature: 1.285714
Total energy: -256.275484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.275484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.563042 (E_RNA)
where:
Base-Base interactions energy: -179.925
where: short stacking energy: -67.645
Base-Backbone interact. energy: -0.753
local terms energy: -75.884752
where:
bonds (distance) C4'-P energy: -17.836
bonds (distance) P-C4' energy: -13.095
flat angles C4'-P-C4' energy: -15.622
flat angles P-C4'-P energy: -17.003
tors. eta vs tors. theta energy: -12.329
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 368
Temperature: 1.350000
Total energy: -180.981270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.981270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.972060 (E_RNA)
where:
Base-Base interactions energy: -116.575
where: short stacking energy: -46.536
Base-Backbone interact. energy: -0.174
local terms energy: -75.222826
where:
bonds (distance) C4'-P energy: -20.004
bonds (distance) P-C4' energy: -16.001
flat angles C4'-P-C4' energy: -20.908
flat angles P-C4'-P energy: -14.742
tors. eta vs tors. theta energy: -3.568
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: 1, replica: 5
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -352.729569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.729569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.784165 (E_RNA)
where:
Base-Base interactions energy: -252.506
where: short stacking energy: -103.111
Base-Backbone interact. energy: -0.024
local terms energy: -100.253604
where:
bonds (distance) C4'-P energy: -19.868
bonds (distance) P-C4' energy: -16.739
flat angles C4'-P-C4' energy: -21.431
flat angles P-C4'-P energy: -15.418
tors. eta vs tors. theta energy: -26.798
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 369
Temperature: 0.964286
Total energy: -325.537690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.537690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.550063 (E_RNA)
where:
Base-Base interactions energy: -241.525
where: short stacking energy: -95.753
Base-Backbone interact. energy: -0.274
local terms energy: -83.751032
where:
bonds (distance) C4'-P energy: -14.718
bonds (distance) P-C4' energy: -13.297
flat angles C4'-P-C4' energy: -18.432
flat angles P-C4'-P energy: -12.886
tors. eta vs tors. theta energy: -24.418
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 369
Temperature: 1.028571
Total energy: -313.838917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.838917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.931136 (E_RNA)
where:
Base-Base interactions energy: -219.029
where: short stacking energy: -86.293
Base-Backbone interact. energy: -0.103
local terms energy: -94.799024
where:
bonds (distance) C4'-P energy: -18.796
bonds (distance) P-C4' energy: -22.057
flat angles C4'-P-C4' energy: -21.968
flat angles P-C4'-P energy: -9.858
tors. eta vs tors. theta energy: -22.121
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 369
Temperature: 1.092857
Total energy: -299.137610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.137610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.262579 (E_RNA)
where:
Base-Base interactions energy: -221.709
where: short stacking energy: -90.334
Base-Backbone interact. energy: -0.200
local terms energy: -77.354468
where:
bonds (distance) C4'-P energy: -17.521
bonds (distance) P-C4' energy: -11.725
flat angles C4'-P-C4' energy: -18.909
flat angles P-C4'-P energy: -8.918
tors. eta vs tors. theta energy: -20.282
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 369
Temperature: 1.157143
Total energy: -282.958800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.958800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.086452 (E_RNA)
where:
Base-Base interactions energy: -212.106
where: short stacking energy: -79.085
Base-Backbone interact. energy: 3.100
local terms energy: -74.080463
where:
bonds (distance) C4'-P energy: -15.555
bonds (distance) P-C4' energy: -15.461
flat angles C4'-P-C4' energy: -13.925
flat angles P-C4'-P energy: -11.949
tors. eta vs tors. theta energy: -17.191
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 369
Temperature: 1.221429
Total energy: -291.107724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.107724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.995755 (E_RNA)
where:
Base-Base interactions energy: -209.952
where: short stacking energy: -82.270
Base-Backbone interact. energy: -0.922
local terms energy: -86.121909
where:
bonds (distance) C4'-P energy: -18.441
bonds (distance) P-C4' energy: -17.579
flat angles C4'-P-C4' energy: -18.083
flat angles P-C4'-P energy: -15.141
tors. eta vs tors. theta energy: -16.879
Dist. restrs. and SS energy: 5.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 369
Temperature: 1.285714
Total energy: -242.443433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.443433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.538461 (E_RNA)
where:
Base-Base interactions energy: -167.796
where: short stacking energy: -62.366
Base-Backbone interact. energy: -1.161
local terms energy: -73.581184
where:
bonds (distance) C4'-P energy: -17.121
bonds (distance) P-C4' energy: -20.346
flat angles C4'-P-C4' energy: -12.560
flat angles P-C4'-P energy: -7.538
tors. eta vs tors. theta energy: -16.017
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 369
Temperature: 1.350000
Total energy: -186.473817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.473817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.084741 (E_RNA)
where:
Base-Base interactions energy: -128.089
where: short stacking energy: -45.957
Base-Backbone interact. energy: 2.836
local terms energy: -67.832121
where:
bonds (distance) C4'-P energy: -12.154
bonds (distance) P-C4' energy: -19.121
flat angles C4'-P-C4' energy: -20.100
flat angles P-C4'-P energy: -8.103
tors. eta vs tors. theta energy: -8.354
Dist. restrs. and SS energy: 6.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -350.578133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.578133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.614853 (E_RNA)
where:
Base-Base interactions energy: -249.584
where: short stacking energy: -100.766
Base-Backbone interact. energy: 0.381
local terms energy: -101.411404
where:
bonds (distance) C4'-P energy: -19.614
bonds (distance) P-C4' energy: -21.056
flat angles C4'-P-C4' energy: -17.417
flat angles P-C4'-P energy: -15.871
tors. eta vs tors. theta energy: -27.453
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 370
Temperature: 0.964286
Total energy: -342.659953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.659953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.807824 (E_RNA)
where:
Base-Base interactions energy: -247.208
where: short stacking energy: -100.453
Base-Backbone interact. energy: -0.704
local terms energy: -94.895617
where:
bonds (distance) C4'-P energy: -16.565
bonds (distance) P-C4' energy: -18.402
flat angles C4'-P-C4' energy: -23.459
flat angles P-C4'-P energy: -11.351
tors. eta vs tors. theta energy: -25.118
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 370
Temperature: 1.028571
Total energy: -297.465460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.465460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.496567 (E_RNA)
where:
Base-Base interactions energy: -213.125
where: short stacking energy: -89.192
Base-Backbone interact. energy: -0.503
local terms energy: -83.868631
where:
bonds (distance) C4'-P energy: -15.419
bonds (distance) P-C4' energy: -17.481
flat angles C4'-P-C4' energy: -18.285
flat angles P-C4'-P energy: -12.522
tors. eta vs tors. theta energy: -20.161
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 370
Temperature: 1.092857
Total energy: -318.888348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.888348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.073109 (E_RNA)
where:
Base-Base interactions energy: -226.861
where: short stacking energy: -89.053
Base-Backbone interact. energy: -2.350
local terms energy: -89.861486
where:
bonds (distance) C4'-P energy: -18.461
bonds (distance) P-C4' energy: -15.671
flat angles C4'-P-C4' energy: -20.475
flat angles P-C4'-P energy: -12.626
tors. eta vs tors. theta energy: -22.629
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 370
Temperature: 1.157143
Total energy: -284.117027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.117027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.133622 (E_RNA)
where:
Base-Base interactions energy: -205.191
where: short stacking energy: -74.583
Base-Backbone interact. energy: 1.209
local terms energy: -85.151274
where:
bonds (distance) C4'-P energy: -17.203
bonds (distance) P-C4' energy: -12.351
flat angles C4'-P-C4' energy: -21.509
flat angles P-C4'-P energy: -13.298
tors. eta vs tors. theta energy: -20.790
Dist. restrs. and SS energy: 5.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 370
Temperature: 1.221429
Total energy: -275.090744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.090744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.285100 (E_RNA)
where:
Base-Base interactions energy: -200.717
where: short stacking energy: -81.029
Base-Backbone interact. energy: -0.612
local terms energy: -73.956454
where:
bonds (distance) C4'-P energy: -18.945
bonds (distance) P-C4' energy: -15.855
flat angles C4'-P-C4' energy: -12.361
flat angles P-C4'-P energy: -10.423
tors. eta vs tors. theta energy: -16.373
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 370
Temperature: 1.285714
Total energy: -236.048040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.048040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.110666 (E_RNA)
where:
Base-Base interactions energy: -154.337
where: short stacking energy: -65.240
Base-Backbone interact. energy: 0.097
local terms energy: -82.871433
where:
bonds (distance) C4'-P energy: -19.406
bonds (distance) P-C4' energy: -19.230
flat angles C4'-P-C4' energy: -17.292
flat angles P-C4'-P energy: -12.797
tors. eta vs tors. theta energy: -14.146
Dist. restrs. and SS energy: 1.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 370
Temperature: 1.350000
Total energy: -190.526100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.526100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.051366 (E_RNA)
where:
Base-Base interactions energy: -134.713
where: short stacking energy: -47.142
Base-Backbone interact. energy: -0.375
local terms energy: -60.963433
where:
bonds (distance) C4'-P energy: -10.864
bonds (distance) P-C4' energy: -14.677
flat angles C4'-P-C4' energy: -21.319
flat angles P-C4'-P energy: -8.495
tors. eta vs tors. theta energy: -5.610
Dist. restrs. and SS energy: 5.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -350.451512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.451512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.567314 (E_RNA)
where:
Base-Base interactions energy: -257.243
where: short stacking energy: -104.921
Base-Backbone interact. energy: 4.038
local terms energy: -97.361622
where:
bonds (distance) C4'-P energy: -19.459
bonds (distance) P-C4' energy: -20.052
flat angles C4'-P-C4' energy: -21.200
flat angles P-C4'-P energy: -12.302
tors. eta vs tors. theta energy: -24.349
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 371
Temperature: 0.964286
Total energy: -319.780929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.780929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.170062 (E_RNA)
where:
Base-Base interactions energy: -213.867
where: short stacking energy: -92.226
Base-Backbone interact. energy: -0.758
local terms energy: -105.545472
where:
bonds (distance) C4'-P energy: -20.021
bonds (distance) P-C4' energy: -21.224
flat angles C4'-P-C4' energy: -21.165
flat angles P-C4'-P energy: -16.704
tors. eta vs tors. theta energy: -26.430
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 371
Temperature: 1.028571
Total energy: -309.567098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.567098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.732733 (E_RNA)
where:
Base-Base interactions energy: -214.769
where: short stacking energy: -82.984
Base-Backbone interact. energy: -0.870
local terms energy: -94.092989
where:
bonds (distance) C4'-P energy: -18.313
bonds (distance) P-C4' energy: -20.824
flat angles C4'-P-C4' energy: -22.306
flat angles P-C4'-P energy: -10.480
tors. eta vs tors. theta energy: -22.171
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 371
Temperature: 1.092857
Total energy: -305.183140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.183140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.262356 (E_RNA)
where:
Base-Base interactions energy: -220.739
where: short stacking energy: -85.503
Base-Backbone interact. energy: -0.187
local terms energy: -84.336772
where:
bonds (distance) C4'-P energy: -17.715
bonds (distance) P-C4' energy: -10.077
flat angles C4'-P-C4' energy: -21.603
flat angles P-C4'-P energy: -16.599
tors. eta vs tors. theta energy: -18.343
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 371
Temperature: 1.157143
Total energy: -273.406045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.406045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.691049 (E_RNA)
where:
Base-Base interactions energy: -204.943
where: short stacking energy: -73.173
Base-Backbone interact. energy: -1.127
local terms energy: -75.620878
where:
bonds (distance) C4'-P energy: -16.106
bonds (distance) P-C4' energy: -16.253
flat angles C4'-P-C4' energy: -11.969
flat angles P-C4'-P energy: -15.307
tors. eta vs tors. theta energy: -15.985
Dist. restrs. and SS energy: 8.285 (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: 7
=====================================
Write number: 371
Temperature: 1.221429
Total energy: -285.910030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.910030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.938170 (E_RNA)
where:
Base-Base interactions energy: -208.136
where: short stacking energy: -84.499
Base-Backbone interact. energy: -0.133
local terms energy: -77.669170
where:
bonds (distance) C4'-P energy: -17.976
bonds (distance) P-C4' energy: -16.790
flat angles C4'-P-C4' energy: -11.239
flat angles P-C4'-P energy: -10.482
tors. eta vs tors. theta energy: -21.183
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 371
Temperature: 1.285714
Total energy: -240.898649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.898649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.970183 (E_RNA)
where:
Base-Base interactions energy: -166.565
where: short stacking energy: -63.156
Base-Backbone interact. energy: 0.278
local terms energy: -74.682690
where:
bonds (distance) C4'-P energy: -15.348
bonds (distance) P-C4' energy: -15.675
flat angles C4'-P-C4' energy: -16.281
flat angles P-C4'-P energy: -10.924
tors. eta vs tors. theta energy: -16.454
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -191.030038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.030038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.301534 (E_RNA)
where:
Base-Base interactions energy: -129.080
where: short stacking energy: -50.091
Base-Backbone interact. energy: -0.635
local terms energy: -67.586937
where:
bonds (distance) C4'-P energy: -20.501
bonds (distance) P-C4' energy: -12.952
flat angles C4'-P-C4' energy: -17.112
flat angles P-C4'-P energy: -11.950
tors. eta vs tors. theta energy: -5.072
Dist. restrs. and SS energy: 6.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -338.551212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.551212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.668833 (E_RNA)
where:
Base-Base interactions energy: -241.146
where: short stacking energy: -99.943
Base-Backbone interact. energy: 1.021
local terms energy: -98.543963
where:
bonds (distance) C4'-P energy: -18.739
bonds (distance) P-C4' energy: -17.309
flat angles C4'-P-C4' energy: -18.872
flat angles P-C4'-P energy: -15.108
tors. eta vs tors. theta energy: -28.515
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 372
Temperature: 0.964286
Total energy: -343.861936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.861936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.861936 (E_RNA)
where:
Base-Base interactions energy: -249.472
where: short stacking energy: -100.922
Base-Backbone interact. energy: 0.789
local terms energy: -95.178977
where:
bonds (distance) C4'-P energy: -20.635
bonds (distance) P-C4' energy: -18.043
flat angles C4'-P-C4' energy: -17.824
flat angles P-C4'-P energy: -13.520
tors. eta vs tors. theta energy: -25.157
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 372
Temperature: 1.028571
Total energy: -316.108475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.108475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.197176 (E_RNA)
where:
Base-Base interactions energy: -226.095
where: short stacking energy: -91.981
Base-Backbone interact. energy: -0.272
local terms energy: -89.829479
where:
bonds (distance) C4'-P energy: -13.555
bonds (distance) P-C4' energy: -21.288
flat angles C4'-P-C4' energy: -18.465
flat angles P-C4'-P energy: -11.821
tors. eta vs tors. theta energy: -24.702
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 372
Temperature: 1.092857
Total energy: -300.848431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.848431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.160794 (E_RNA)
where:
Base-Base interactions energy: -211.941
where: short stacking energy: -85.629
Base-Backbone interact. energy: -0.164
local terms energy: -89.056387
where:
bonds (distance) C4'-P energy: -14.657
bonds (distance) P-C4' energy: -21.799
flat angles C4'-P-C4' energy: -15.318
flat angles P-C4'-P energy: -17.277
tors. eta vs tors. theta energy: -20.005
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 372
Temperature: 1.157143
Total energy: -279.651588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.651588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.249901 (E_RNA)
where:
Base-Base interactions energy: -202.602
where: short stacking energy: -72.533
Base-Backbone interact. energy: -0.209
local terms energy: -81.438621
where:
bonds (distance) C4'-P energy: -12.049
bonds (distance) P-C4' energy: -15.122
flat angles C4'-P-C4' energy: -19.667
flat angles P-C4'-P energy: -11.802
tors. eta vs tors. theta energy: -22.798
Dist. restrs. and SS energy: 4.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 372
Temperature: 1.221429
Total energy: -303.053042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.053042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.107523 (E_RNA)
where:
Base-Base interactions energy: -209.996
where: short stacking energy: -88.398
Base-Backbone interact. energy: -0.822
local terms energy: -92.288651
where:
bonds (distance) C4'-P energy: -16.313
bonds (distance) P-C4' energy: -20.454
flat angles C4'-P-C4' energy: -17.502
flat angles P-C4'-P energy: -13.853
tors. eta vs tors. theta energy: -24.165
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 372
Temperature: 1.285714
Total energy: -226.078273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.078273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.741360 (E_RNA)
where:
Base-Base interactions energy: -149.905
where: short stacking energy: -51.896
Base-Backbone interact. energy: -0.169
local terms energy: -77.668018
where:
bonds (distance) C4'-P energy: -21.173
bonds (distance) P-C4' energy: -19.563
flat angles C4'-P-C4' energy: -17.812
flat angles P-C4'-P energy: -8.299
tors. eta vs tors. theta energy: -10.820
Dist. restrs. and SS energy: 1.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -186.023186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.023186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.387447 (E_RNA)
where:
Base-Base interactions energy: -133.262
where: short stacking energy: -47.640
Base-Backbone interact. energy: -0.452
local terms energy: -59.673533
where:
bonds (distance) C4'-P energy: -20.991
bonds (distance) P-C4' energy: -13.653
flat angles C4'-P-C4' energy: -9.803
flat angles P-C4'-P energy: -10.518
tors. eta vs tors. theta energy: -4.709
Dist. restrs. and SS energy: 7.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -351.728947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.728947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.765664 (E_RNA)
where:
Base-Base interactions energy: -249.492
where: short stacking energy: -103.967
Base-Backbone interact. energy: -0.807
local terms energy: -101.466943
where:
bonds (distance) C4'-P energy: -20.934
bonds (distance) P-C4' energy: -20.470
flat angles C4'-P-C4' energy: -19.025
flat angles P-C4'-P energy: -13.796
tors. eta vs tors. theta energy: -27.241
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 373
Temperature: 0.964286
Total energy: -323.563156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.563156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.775557 (E_RNA)
where:
Base-Base interactions energy: -234.323
where: short stacking energy: -94.684
Base-Backbone interact. energy: -0.329
local terms energy: -89.123918
where:
bonds (distance) C4'-P energy: -20.651
bonds (distance) P-C4' energy: -17.837
flat angles C4'-P-C4' energy: -18.016
flat angles P-C4'-P energy: -11.577
tors. eta vs tors. theta energy: -21.044
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 373
Temperature: 1.028571
Total energy: -336.427799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.427799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.675505 (E_RNA)
where:
Base-Base interactions energy: -241.793
where: short stacking energy: -100.128
Base-Backbone interact. energy: 0.109
local terms energy: -94.991808
where:
bonds (distance) C4'-P energy: -15.823
bonds (distance) P-C4' energy: -16.893
flat angles C4'-P-C4' energy: -20.106
flat angles P-C4'-P energy: -14.831
tors. eta vs tors. theta energy: -27.340
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 373
Temperature: 1.092857
Total energy: -311.507647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.507647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.528409 (E_RNA)
where:
Base-Base interactions energy: -221.226
where: short stacking energy: -86.442
Base-Backbone interact. energy: -0.472
local terms energy: -89.830318
where:
bonds (distance) C4'-P energy: -17.326
bonds (distance) P-C4' energy: -21.271
flat angles C4'-P-C4' energy: -16.339
flat angles P-C4'-P energy: -14.578
tors. eta vs tors. theta energy: -20.317
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 373
Temperature: 1.157143
Total energy: -263.372214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.372214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.313416 (E_RNA)
where:
Base-Base interactions energy: -193.908
where: short stacking energy: -67.281
Base-Backbone interact. energy: -0.625
local terms energy: -76.780215
where:
bonds (distance) C4'-P energy: -14.668
bonds (distance) P-C4' energy: -17.329
flat angles C4'-P-C4' energy: -15.430
flat angles P-C4'-P energy: -12.807
tors. eta vs tors. theta energy: -16.547
Dist. restrs. and SS energy: 7.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 373
Temperature: 1.221429
Total energy: -278.208920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.208920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.442673 (E_RNA)
where:
Base-Base interactions energy: -202.027
where: short stacking energy: -77.661
Base-Backbone interact. energy: -1.476
local terms energy: -74.940351
where:
bonds (distance) C4'-P energy: -12.897
bonds (distance) P-C4' energy: -20.526
flat angles C4'-P-C4' energy: -13.419
flat angles P-C4'-P energy: -8.288
tors. eta vs tors. theta energy: -19.809
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 373
Temperature: 1.285714
Total energy: -218.994077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.994077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.518449 (E_RNA)
where:
Base-Base interactions energy: -148.805
where: short stacking energy: -49.573
Base-Backbone interact. energy: -0.542
local terms energy: -72.171596
where:
bonds (distance) C4'-P energy: -12.409
bonds (distance) P-C4' energy: -23.057
flat angles C4'-P-C4' energy: -16.612
flat angles P-C4'-P energy: -6.144
tors. eta vs tors. theta energy: -13.950
Dist. restrs. and SS energy: 2.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -158.691610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.691610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.192120 (E_RNA)
where:
Base-Base interactions energy: -117.572
where: short stacking energy: -37.485
Base-Backbone interact. energy: -2.193
local terms energy: -45.427185
where:
bonds (distance) C4'-P energy: -17.363
bonds (distance) P-C4' energy: -11.737
flat angles C4'-P-C4' energy: -11.819
flat angles P-C4'-P energy: -7.850
tors. eta vs tors. theta energy: 3.342
Dist. restrs. and SS energy: 6.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -348.291862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.291862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.308445 (E_RNA)
where:
Base-Base interactions energy: -248.849
where: short stacking energy: -102.126
Base-Backbone interact. energy: -0.770
local terms energy: -98.689447
where:
bonds (distance) C4'-P energy: -18.557
bonds (distance) P-C4' energy: -18.642
flat angles C4'-P-C4' energy: -22.888
flat angles P-C4'-P energy: -11.131
tors. eta vs tors. theta energy: -27.470
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 374
Temperature: 0.964286
Total energy: -321.814924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.814924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.814924 (E_RNA)
where:
Base-Base interactions energy: -227.656
where: short stacking energy: -93.487
Base-Backbone interact. energy: -0.392
local terms energy: -93.767006
where:
bonds (distance) C4'-P energy: -18.673
bonds (distance) P-C4' energy: -16.945
flat angles C4'-P-C4' energy: -18.239
flat angles P-C4'-P energy: -16.091
tors. eta vs tors. theta energy: -23.819
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 374
Temperature: 1.028571
Total energy: -318.365612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.365612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.462767 (E_RNA)
where:
Base-Base interactions energy: -233.501
where: short stacking energy: -91.783
Base-Backbone interact. energy: -0.659
local terms energy: -84.303302
where:
bonds (distance) C4'-P energy: -13.087
bonds (distance) P-C4' energy: -20.562
flat angles C4'-P-C4' energy: -17.816
flat angles P-C4'-P energy: -12.642
tors. eta vs tors. theta energy: -20.196
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 374
Temperature: 1.092857
Total energy: -325.787353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.787353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.903589 (E_RNA)
where:
Base-Base interactions energy: -230.558
where: short stacking energy: -94.977
Base-Backbone interact. energy: 0.836
local terms energy: -96.181417
where:
bonds (distance) C4'-P energy: -18.837
bonds (distance) P-C4' energy: -18.083
flat angles C4'-P-C4' energy: -20.247
flat angles P-C4'-P energy: -13.292
tors. eta vs tors. theta energy: -25.723
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 374
Temperature: 1.157143
Total energy: -307.026532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.026532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.081923 (E_RNA)
where:
Base-Base interactions energy: -216.540
where: short stacking energy: -81.366
Base-Backbone interact. energy: -0.551
local terms energy: -89.990548
where:
bonds (distance) C4'-P energy: -19.053
bonds (distance) P-C4' energy: -18.206
flat angles C4'-P-C4' energy: -17.694
flat angles P-C4'-P energy: -13.760
tors. eta vs tors. theta energy: -21.277
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 374
Temperature: 1.221429
Total energy: -252.429312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.429312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.396465 (E_RNA)
where:
Base-Base interactions energy: -181.980
where: short stacking energy: -67.933
Base-Backbone interact. energy: -1.160
local terms energy: -73.256902
where:
bonds (distance) C4'-P energy: -11.916
bonds (distance) P-C4' energy: -20.967
flat angles C4'-P-C4' energy: -13.582
flat angles P-C4'-P energy: -9.874
tors. eta vs tors. theta energy: -16.918
Dist. restrs. and SS energy: 3.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 374
Temperature: 1.285714
Total energy: -192.475583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.475583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.429213 (E_RNA)
where:
Base-Base interactions energy: -142.187
where: short stacking energy: -38.552
Base-Backbone interact. energy: -1.123
local terms energy: -54.119278
where:
bonds (distance) C4'-P energy: -16.151
bonds (distance) P-C4' energy: -6.206
flat angles C4'-P-C4' energy: -18.082
flat angles P-C4'-P energy: -10.613
tors. eta vs tors. theta energy: -3.067
Dist. restrs. and SS energy: 4.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 374
Temperature: 1.350000
Total energy: -223.687487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.687487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.898344 (E_RNA)
where:
Base-Base interactions energy: -168.647
where: short stacking energy: -58.136
Base-Backbone interact. energy: 1.804
local terms energy: -57.054427
where:
bonds (distance) C4'-P energy: -6.881
bonds (distance) P-C4' energy: -19.829
flat angles C4'-P-C4' energy: -11.157
flat angles P-C4'-P energy: -10.485
tors. eta vs tors. theta energy: -8.703
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 375
Temperature: 0.900000
Total energy: -330.752116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.752116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.871820 (E_RNA)
where:
Base-Base interactions energy: -242.102
where: short stacking energy: -93.853
Base-Backbone interact. energy: -0.312
local terms energy: -88.458111
where:
bonds (distance) C4'-P energy: -13.680
bonds (distance) P-C4' energy: -19.294
flat angles C4'-P-C4' energy: -19.895
flat angles P-C4'-P energy: -9.819
tors. eta vs tors. theta energy: -25.770
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 375
Temperature: 0.964286
Total energy: -328.048725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.048725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.219880 (E_RNA)
where:
Base-Base interactions energy: -233.989
where: short stacking energy: -92.626
Base-Backbone interact. energy: 0.718
local terms energy: -94.948663
where:
bonds (distance) C4'-P energy: -20.382
bonds (distance) P-C4' energy: -21.966
flat angles C4'-P-C4' energy: -17.493
flat angles P-C4'-P energy: -12.560
tors. eta vs tors. theta energy: -22.547
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 375
Temperature: 1.028571
Total energy: -313.911338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.911338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.328043 (E_RNA)
where:
Base-Base interactions energy: -232.507
where: short stacking energy: -88.427
Base-Backbone interact. energy: -0.723
local terms energy: -81.098405
where:
bonds (distance) C4'-P energy: -15.422
bonds (distance) P-C4' energy: -18.403
flat angles C4'-P-C4' energy: -16.006
flat angles P-C4'-P energy: -11.397
tors. eta vs tors. theta energy: -19.871
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 375
Temperature: 1.092857
Total energy: -309.024454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.024454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.262635 (E_RNA)
where:
Base-Base interactions energy: -218.054
where: short stacking energy: -89.038
Base-Backbone interact. energy: 0.081
local terms energy: -91.289008
where:
bonds (distance) C4'-P energy: -17.526
bonds (distance) P-C4' energy: -15.604
flat angles C4'-P-C4' energy: -19.781
flat angles P-C4'-P energy: -13.304
tors. eta vs tors. theta energy: -25.074
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 375
Temperature: 1.157143
Total energy: -315.755589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.755589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.768417 (E_RNA)
where:
Base-Base interactions energy: -228.663
where: short stacking energy: -87.574
Base-Backbone interact. energy: -1.451
local terms energy: -85.654717
where:
bonds (distance) C4'-P energy: -10.624
bonds (distance) P-C4' energy: -20.834
flat angles C4'-P-C4' energy: -18.730
flat angles P-C4'-P energy: -14.910
tors. eta vs tors. theta energy: -20.558
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 375
Temperature: 1.221429
Total energy: -250.714450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.714450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.631653 (E_RNA)
where:
Base-Base interactions energy: -185.643
where: short stacking energy: -67.210
Base-Backbone interact. energy: -0.608
local terms energy: -69.380346
where:
bonds (distance) C4'-P energy: -13.289
bonds (distance) P-C4' energy: -21.123
flat angles C4'-P-C4' energy: -15.899
flat angles P-C4'-P energy: -6.264
tors. eta vs tors. theta energy: -12.806
Dist. restrs. and SS energy: 4.917 (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: 3
=====================================
Write number: 375
Temperature: 1.285714
Total energy: -202.795181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.795181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.277040 (E_RNA)
where:
Base-Base interactions energy: -133.047
where: short stacking energy: -45.457
Base-Backbone interact. energy: -0.486
local terms energy: -71.744007
where:
bonds (distance) C4'-P energy: -15.269
bonds (distance) P-C4' energy: -19.538
flat angles C4'-P-C4' energy: -17.224
flat angles P-C4'-P energy: -13.868
tors. eta vs tors. theta energy: -5.845
Dist. restrs. and SS energy: 2.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -238.311153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.311153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.480226 (E_RNA)
where:
Base-Base interactions energy: -178.398
where: short stacking energy: -66.209
Base-Backbone interact. energy: 1.603
local terms energy: -61.685992
where:
bonds (distance) C4'-P energy: -13.775
bonds (distance) P-C4' energy: -17.339
flat angles C4'-P-C4' energy: -12.442
flat angles P-C4'-P energy: -8.276
tors. eta vs tors. theta energy: -9.854
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -331.206114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.206114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.422343 (E_RNA)
where:
Base-Base interactions energy: -229.383
where: short stacking energy: -97.349
Base-Backbone interact. energy: -1.075
local terms energy: -100.964426
where:
bonds (distance) C4'-P energy: -18.048
bonds (distance) P-C4' energy: -21.504
flat angles C4'-P-C4' energy: -21.113
flat angles P-C4'-P energy: -14.807
tors. eta vs tors. theta energy: -25.493
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 376
Temperature: 0.964286
Total energy: -330.991657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.991657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.131480 (E_RNA)
where:
Base-Base interactions energy: -235.000
where: short stacking energy: -99.149
Base-Backbone interact. energy: -1.937
local terms energy: -94.194410
where:
bonds (distance) C4'-P energy: -16.871
bonds (distance) P-C4' energy: -22.237
flat angles C4'-P-C4' energy: -20.968
flat angles P-C4'-P energy: -9.859
tors. eta vs tors. theta energy: -24.259
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 376
Temperature: 1.028571
Total energy: -335.237561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.237561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.331084 (E_RNA)
where:
Base-Base interactions energy: -238.206
where: short stacking energy: -91.485
Base-Backbone interact. energy: 0.316
local terms energy: -97.440773
where:
bonds (distance) C4'-P energy: -17.364
bonds (distance) P-C4' energy: -21.101
flat angles C4'-P-C4' energy: -20.950
flat angles P-C4'-P energy: -14.682
tors. eta vs tors. theta energy: -23.344
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 376
Temperature: 1.092857
Total energy: -313.654406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.654406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.737296 (E_RNA)
where:
Base-Base interactions energy: -222.022
where: short stacking energy: -79.242
Base-Backbone interact. energy: -0.625
local terms energy: -91.090771
where:
bonds (distance) C4'-P energy: -16.035
bonds (distance) P-C4' energy: -20.250
flat angles C4'-P-C4' energy: -18.641
flat angles P-C4'-P energy: -16.855
tors. eta vs tors. theta energy: -19.310
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 376
Temperature: 1.157143
Total energy: -318.385544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.385544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.452973 (E_RNA)
where:
Base-Base interactions energy: -232.583
where: short stacking energy: -92.351
Base-Backbone interact. energy: -0.836
local terms energy: -85.033955
where:
bonds (distance) C4'-P energy: -16.366
bonds (distance) P-C4' energy: -15.126
flat angles C4'-P-C4' energy: -17.444
flat angles P-C4'-P energy: -12.338
tors. eta vs tors. theta energy: -23.760
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 376
Temperature: 1.221429
Total energy: -261.315428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.315428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.163168 (E_RNA)
where:
Base-Base interactions energy: -188.528
where: short stacking energy: -76.242
Base-Backbone interact. energy: -0.529
local terms energy: -81.106369
where:
bonds (distance) C4'-P energy: -20.054
bonds (distance) P-C4' energy: -16.860
flat angles C4'-P-C4' energy: -16.533
flat angles P-C4'-P energy: -11.772
tors. eta vs tors. theta energy: -15.887
Dist. restrs. and SS energy: 8.848 (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: 2
=====================================
Write number: 376
Temperature: 1.285714
Total energy: -235.336989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.336989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.555138 (E_RNA)
where:
Base-Base interactions energy: -160.676
where: short stacking energy: -56.733
Base-Backbone interact. energy: -1.215
local terms energy: -74.664449
where:
bonds (distance) C4'-P energy: -18.706
bonds (distance) P-C4' energy: -20.262
flat angles C4'-P-C4' energy: -12.001
flat angles P-C4'-P energy: -15.876
tors. eta vs tors. theta energy: -7.819
Dist. restrs. and SS energy: 1.218 (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: 3
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -196.451027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.451027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.978353 (E_RNA)
where:
Base-Base interactions energy: -131.454
where: short stacking energy: -59.590
Base-Backbone interact. energy: -1.472
local terms energy: -70.052626
where:
bonds (distance) C4'-P energy: -10.259
bonds (distance) P-C4' energy: -22.732
flat angles C4'-P-C4' energy: -16.968
flat angles P-C4'-P energy: -8.733
tors. eta vs tors. theta energy: -11.361
Dist. restrs. and SS energy: 6.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 377
Temperature: 0.900000
Total energy: -332.806680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.806680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.806680 (E_RNA)
where:
Base-Base interactions energy: -235.802
where: short stacking energy: -88.525
Base-Backbone interact. energy: -0.689
local terms energy: -96.315451
where:
bonds (distance) C4'-P energy: -20.590
bonds (distance) P-C4' energy: -15.959
flat angles C4'-P-C4' energy: -19.324
flat angles P-C4'-P energy: -12.719
tors. eta vs tors. theta energy: -27.723
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 377
Temperature: 0.964286
Total energy: -330.818828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.818828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.963877 (E_RNA)
where:
Base-Base interactions energy: -235.794
where: short stacking energy: -93.941
Base-Backbone interact. energy: 0.473
local terms energy: -95.642981
where:
bonds (distance) C4'-P energy: -14.983
bonds (distance) P-C4' energy: -19.070
flat angles C4'-P-C4' energy: -23.262
flat angles P-C4'-P energy: -14.577
tors. eta vs tors. theta energy: -23.750
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 377
Temperature: 1.028571
Total energy: -333.695203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.695203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.739990 (E_RNA)
where:
Base-Base interactions energy: -234.173
where: short stacking energy: -97.630
Base-Backbone interact. energy: -0.375
local terms energy: -99.191148
where:
bonds (distance) C4'-P energy: -18.403
bonds (distance) P-C4' energy: -18.961
flat angles C4'-P-C4' energy: -21.303
flat angles P-C4'-P energy: -12.198
tors. eta vs tors. theta energy: -28.327
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 377
Temperature: 1.092857
Total energy: -322.417371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.417371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.567169 (E_RNA)
where:
Base-Base interactions energy: -239.399
where: short stacking energy: -99.499
Base-Backbone interact. energy: 0.550
local terms energy: -83.718840
where:
bonds (distance) C4'-P energy: -9.654
bonds (distance) P-C4' energy: -19.921
flat angles C4'-P-C4' energy: -17.066
flat angles P-C4'-P energy: -8.931
tors. eta vs tors. theta energy: -28.147
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 377
Temperature: 1.157143
Total energy: -313.577367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.577367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.592529 (E_RNA)
where:
Base-Base interactions energy: -220.792
where: short stacking energy: -86.605
Base-Backbone interact. energy: -0.057
local terms energy: -92.742959
where:
bonds (distance) C4'-P energy: -17.766
bonds (distance) P-C4' energy: -19.511
flat angles C4'-P-C4' energy: -20.624
flat angles P-C4'-P energy: -15.228
tors. eta vs tors. theta energy: -19.614
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 377
Temperature: 1.221429
Total energy: -274.760685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.760685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.120733 (E_RNA)
where:
Base-Base interactions energy: -211.475
where: short stacking energy: -84.963
Base-Backbone interact. energy: 0.624
local terms energy: -69.269617
where:
bonds (distance) C4'-P energy: -8.856
bonds (distance) P-C4' energy: -16.189
flat angles C4'-P-C4' energy: -14.360
flat angles P-C4'-P energy: -7.653
tors. eta vs tors. theta energy: -22.213
Dist. restrs. and SS energy: 5.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 377
Temperature: 1.285714
Total energy: -230.389435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.389435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.024546 (E_RNA)
where:
Base-Base interactions energy: -157.964
where: short stacking energy: -57.288
Base-Backbone interact. energy: -0.290
local terms energy: -72.769918
where:
bonds (distance) C4'-P energy: -15.073
bonds (distance) P-C4' energy: -19.095
flat angles C4'-P-C4' energy: -17.295
flat angles P-C4'-P energy: -10.952
tors. eta vs tors. theta energy: -10.356
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -187.634911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.634911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.615220 (E_RNA)
where:
Base-Base interactions energy: -126.154
where: short stacking energy: -44.022
Base-Backbone interact. energy: 2.359
local terms energy: -65.820086
where:
bonds (distance) C4'-P energy: -17.491
bonds (distance) P-C4' energy: -15.907
flat angles C4'-P-C4' energy: -18.612
flat angles P-C4'-P energy: -10.362
tors. eta vs tors. theta energy: -3.448
Dist. restrs. and SS energy: 1.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -321.159955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.159955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.309953 (E_RNA)
where:
Base-Base interactions energy: -222.412
where: short stacking energy: -82.622
Base-Backbone interact. energy: 0.945
local terms energy: -99.842480
where:
bonds (distance) C4'-P energy: -20.609
bonds (distance) P-C4' energy: -21.589
flat angles C4'-P-C4' energy: -20.639
flat angles P-C4'-P energy: -15.160
tors. eta vs tors. theta energy: -21.846
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 378
Temperature: 0.964286
Total energy: -319.232253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.232253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.354142 (E_RNA)
where:
Base-Base interactions energy: -225.800
where: short stacking energy: -89.655
Base-Backbone interact. energy: -0.507
local terms energy: -93.046893
where:
bonds (distance) C4'-P energy: -15.549
bonds (distance) P-C4' energy: -22.073
flat angles C4'-P-C4' energy: -23.470
flat angles P-C4'-P energy: -8.794
tors. eta vs tors. theta energy: -23.161
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 378
Temperature: 1.028571
Total energy: -325.338220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.338220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.363197 (E_RNA)
where:
Base-Base interactions energy: -224.236
where: short stacking energy: -95.281
Base-Backbone interact. energy: -1.176
local terms energy: -99.951226
where:
bonds (distance) C4'-P energy: -13.112
bonds (distance) P-C4' energy: -21.983
flat angles C4'-P-C4' energy: -21.794
flat angles P-C4'-P energy: -17.001
tors. eta vs tors. theta energy: -26.061
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 378
Temperature: 1.092857
Total energy: -329.687551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.687551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.775236 (E_RNA)
where:
Base-Base interactions energy: -226.150
where: short stacking energy: -92.268
Base-Backbone interact. energy: 0.386
local terms energy: -104.010756
where:
bonds (distance) C4'-P energy: -17.364
bonds (distance) P-C4' energy: -21.672
flat angles C4'-P-C4' energy: -22.481
flat angles P-C4'-P energy: -17.392
tors. eta vs tors. theta energy: -25.102
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 378
Temperature: 1.157143
Total energy: -305.456965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.456965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.679773 (E_RNA)
where:
Base-Base interactions energy: -224.998
where: short stacking energy: -91.419
Base-Backbone interact. energy: 0.812
local terms energy: -81.493760
where:
bonds (distance) C4'-P energy: -9.892
bonds (distance) P-C4' energy: -20.060
flat angles C4'-P-C4' energy: -16.608
flat angles P-C4'-P energy: -13.572
tors. eta vs tors. theta energy: -21.362
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 378
Temperature: 1.221429
Total energy: -277.743747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.743747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.955898 (E_RNA)
where:
Base-Base interactions energy: -201.854
where: short stacking energy: -75.484
Base-Backbone interact. energy: -0.684
local terms energy: -80.417754
where:
bonds (distance) C4'-P energy: -17.467
bonds (distance) P-C4' energy: -12.046
flat angles C4'-P-C4' energy: -13.824
flat angles P-C4'-P energy: -15.860
tors. eta vs tors. theta energy: -21.220
Dist. restrs. and SS energy: 5.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 378
Temperature: 1.285714
Total energy: -244.861060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.861060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.897720 (E_RNA)
where:
Base-Base interactions energy: -179.675
where: short stacking energy: -63.877
Base-Backbone interact. energy: -1.032
local terms energy: -64.191373
where:
bonds (distance) C4'-P energy: -11.970
bonds (distance) P-C4' energy: -17.251
flat angles C4'-P-C4' energy: -17.235
flat angles P-C4'-P energy: -5.041
tors. eta vs tors. theta energy: -12.695
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -195.797230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.797230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.551767 (E_RNA)
where:
Base-Base interactions energy: -134.826
where: short stacking energy: -46.877
Base-Backbone interact. energy: -0.747
local terms energy: -63.977954
where:
bonds (distance) C4'-P energy: -15.236
bonds (distance) P-C4' energy: -18.540
flat angles C4'-P-C4' energy: -16.446
flat angles P-C4'-P energy: -5.774
tors. eta vs tors. theta energy: -7.982
Dist. restrs. and SS energy: 3.755 (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: 5
=====================================
Write number: 379
Temperature: 0.900000
Total energy: -335.657874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.657874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.757168 (E_RNA)
where:
Base-Base interactions energy: -238.218
where: short stacking energy: -87.458
Base-Backbone interact. energy: -0.298
local terms energy: -97.241752
where:
bonds (distance) C4'-P energy: -16.090
bonds (distance) P-C4' energy: -18.206
flat angles C4'-P-C4' energy: -20.404
flat angles P-C4'-P energy: -16.463
tors. eta vs tors. theta energy: -26.079
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 379
Temperature: 0.964286
Total energy: -330.616012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.616012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.712269 (E_RNA)
where:
Base-Base interactions energy: -236.497
where: short stacking energy: -97.038
Base-Backbone interact. energy: -0.513
local terms energy: -93.703114
where:
bonds (distance) C4'-P energy: -15.338
bonds (distance) P-C4' energy: -19.293
flat angles C4'-P-C4' energy: -22.699
flat angles P-C4'-P energy: -13.774
tors. eta vs tors. theta energy: -22.599
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 379
Temperature: 1.028571
Total energy: -309.711726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.711726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.781515 (E_RNA)
where:
Base-Base interactions energy: -220.294
where: short stacking energy: -78.083
Base-Backbone interact. energy: 0.291
local terms energy: -89.778338
where:
bonds (distance) C4'-P energy: -19.631
bonds (distance) P-C4' energy: -18.504
flat angles C4'-P-C4' energy: -16.694
flat angles P-C4'-P energy: -14.183
tors. eta vs tors. theta energy: -20.766
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 379
Temperature: 1.092857
Total energy: -333.906572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.906572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.978544 (E_RNA)
where:
Base-Base interactions energy: -237.221
where: short stacking energy: -93.806
Base-Backbone interact. energy: -0.522
local terms energy: -96.235487
where:
bonds (distance) C4'-P energy: -18.743
bonds (distance) P-C4' energy: -21.112
flat angles C4'-P-C4' energy: -19.268
flat angles P-C4'-P energy: -15.806
tors. eta vs tors. theta energy: -21.306
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 379
Temperature: 1.157143
Total energy: -295.829662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.829662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.940632 (E_RNA)
where:
Base-Base interactions energy: -204.786
where: short stacking energy: -81.670
Base-Backbone interact. energy: -0.271
local terms energy: -90.883230
where:
bonds (distance) C4'-P energy: -14.354
bonds (distance) P-C4' energy: -20.362
flat angles C4'-P-C4' energy: -20.399
flat angles P-C4'-P energy: -14.469
tors. eta vs tors. theta energy: -21.300
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 379
Temperature: 1.221429
Total energy: -277.790976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.790976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.012417 (E_RNA)
where:
Base-Base interactions energy: -199.993
where: short stacking energy: -69.384
Base-Backbone interact. energy: 0.259
local terms energy: -84.278455
where:
bonds (distance) C4'-P energy: -20.054
bonds (distance) P-C4' energy: -18.931
flat angles C4'-P-C4' energy: -16.969
flat angles P-C4'-P energy: -11.473
tors. eta vs tors. theta energy: -16.851
Dist. restrs. and SS energy: 6.221 (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: 2
=====================================
Write number: 379
Temperature: 1.285714
Total energy: -244.666746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.666746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.101147 (E_RNA)
where:
Base-Base interactions energy: -174.454
where: short stacking energy: -71.736
Base-Backbone interact. energy: 0.073
local terms energy: -70.719749
where:
bonds (distance) C4'-P energy: -16.875
bonds (distance) P-C4' energy: -9.026
flat angles C4'-P-C4' energy: -19.473
flat angles P-C4'-P energy: -13.182
tors. eta vs tors. theta energy: -12.162
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -186.048161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.048161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.103446 (E_RNA)
where:
Base-Base interactions energy: -128.355
where: short stacking energy: -42.134
Base-Backbone interact. energy: -0.713
local terms energy: -61.035698
where:
bonds (distance) C4'-P energy: -18.336
bonds (distance) P-C4' energy: -17.919
flat angles C4'-P-C4' energy: -13.080
flat angles P-C4'-P energy: -10.636
tors. eta vs tors. theta energy: -1.064
Dist. restrs. and SS energy: 4.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -347.914438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.914438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.216257 (E_RNA)
where:
Base-Base interactions energy: -248.782
where: short stacking energy: -94.063
Base-Backbone interact. energy: -0.394
local terms energy: -99.039791
where:
bonds (distance) C4'-P energy: -18.427
bonds (distance) P-C4' energy: -18.666
flat angles C4'-P-C4' energy: -22.393
flat angles P-C4'-P energy: -14.001
tors. eta vs tors. theta energy: -25.552
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 380
Temperature: 0.964286
Total energy: -324.075248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.075248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.214383 (E_RNA)
where:
Base-Base interactions energy: -230.387
where: short stacking energy: -86.594
Base-Backbone interact. energy: -0.187
local terms energy: -93.640582
where:
bonds (distance) C4'-P energy: -19.383
bonds (distance) P-C4' energy: -20.967
flat angles C4'-P-C4' energy: -16.823
flat angles P-C4'-P energy: -13.101
tors. eta vs tors. theta energy: -23.366
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 380
Temperature: 1.028571
Total energy: -330.982682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.982682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.093081 (E_RNA)
where:
Base-Base interactions energy: -237.305
where: short stacking energy: -93.741
Base-Backbone interact. energy: -0.384
local terms energy: -93.404499
where:
bonds (distance) C4'-P energy: -18.730
bonds (distance) P-C4' energy: -21.607
flat angles C4'-P-C4' energy: -17.208
flat angles P-C4'-P energy: -15.254
tors. eta vs tors. theta energy: -20.605
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 380
Temperature: 1.092857
Total energy: -314.007837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.007837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.329632 (E_RNA)
where:
Base-Base interactions energy: -224.732
where: short stacking energy: -94.213
Base-Backbone interact. energy: -0.196
local terms energy: -89.401890
where:
bonds (distance) C4'-P energy: -15.941
bonds (distance) P-C4' energy: -20.854
flat angles C4'-P-C4' energy: -18.307
flat angles P-C4'-P energy: -13.348
tors. eta vs tors. theta energy: -20.953
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 380
Temperature: 1.157143
Total energy: -297.847222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.847222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.910963 (E_RNA)
where:
Base-Base interactions energy: -209.674
where: short stacking energy: -82.955
Base-Backbone interact. energy: 0.103
local terms energy: -88.340296
where:
bonds (distance) C4'-P energy: -17.273
bonds (distance) P-C4' energy: -20.243
flat angles C4'-P-C4' energy: -14.833
flat angles P-C4'-P energy: -15.475
tors. eta vs tors. theta energy: -20.516
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 380
Temperature: 1.221429
Total energy: -266.003929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.003929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.874245 (E_RNA)
where:
Base-Base interactions energy: -190.143
where: short stacking energy: -74.307
Base-Backbone interact. energy: -0.377
local terms energy: -81.355005
where:
bonds (distance) C4'-P energy: -18.172
bonds (distance) P-C4' energy: -14.807
flat angles C4'-P-C4' energy: -16.342
flat angles P-C4'-P energy: -9.401
tors. eta vs tors. theta energy: -22.633
Dist. restrs. and SS energy: 5.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 380
Temperature: 1.285714
Total energy: -232.091283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.091283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.435597 (E_RNA)
where:
Base-Base interactions energy: -157.142
where: short stacking energy: -51.361
Base-Backbone interact. energy: 1.467
local terms energy: -76.760767
where:
bonds (distance) C4'-P energy: -12.041
bonds (distance) P-C4' energy: -15.319
flat angles C4'-P-C4' energy: -19.714
flat angles P-C4'-P energy: -18.745
tors. eta vs tors. theta energy: -10.942
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -188.796089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.796089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.185604 (E_RNA)
where:
Base-Base interactions energy: -132.328
where: short stacking energy: -52.177
Base-Backbone interact. energy: 1.364
local terms energy: -67.220980
where:
bonds (distance) C4'-P energy: -17.324
bonds (distance) P-C4' energy: -18.173
flat angles C4'-P-C4' energy: -14.998
flat angles P-C4'-P energy: -8.378
tors. eta vs tors. theta energy: -8.348
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: 1, replica: 5
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -346.814715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.814715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.959380 (E_RNA)
where:
Base-Base interactions energy: -243.889
where: short stacking energy: -96.774
Base-Backbone interact. energy: 0.006
local terms energy: -103.076080
where:
bonds (distance) C4'-P energy: -16.541
bonds (distance) P-C4' energy: -21.615
flat angles C4'-P-C4' energy: -22.255
flat angles P-C4'-P energy: -17.052
tors. eta vs tors. theta energy: -25.613
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 381
Temperature: 0.964286
Total energy: -334.092692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.092692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.102688 (E_RNA)
where:
Base-Base interactions energy: -232.289
where: short stacking energy: -90.302
Base-Backbone interact. energy: -0.718
local terms energy: -101.095702
where:
bonds (distance) C4'-P energy: -21.603
bonds (distance) P-C4' energy: -19.640
flat angles C4'-P-C4' energy: -20.220
flat angles P-C4'-P energy: -15.762
tors. eta vs tors. theta energy: -23.871
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 381
Temperature: 1.028571
Total energy: -303.344014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.344014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.618652 (E_RNA)
where:
Base-Base interactions energy: -210.332
where: short stacking energy: -86.839
Base-Backbone interact. energy: -0.203
local terms energy: -93.083103
where:
bonds (distance) C4'-P energy: -13.613
bonds (distance) P-C4' energy: -18.350
flat angles C4'-P-C4' energy: -21.971
flat angles P-C4'-P energy: -14.172
tors. eta vs tors. theta energy: -24.978
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 381
Temperature: 1.092857
Total energy: -297.553258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.553258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.583313 (E_RNA)
where:
Base-Base interactions energy: -208.459
where: short stacking energy: -84.456
Base-Backbone interact. energy: 0.397
local terms energy: -89.520973
where:
bonds (distance) C4'-P energy: -18.856
bonds (distance) P-C4' energy: -22.330
flat angles C4'-P-C4' energy: -16.155
flat angles P-C4'-P energy: -13.528
tors. eta vs tors. theta energy: -18.652
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 381
Temperature: 1.157143
Total energy: -294.610244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.610244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.682145 (E_RNA)
where:
Base-Base interactions energy: -216.748
where: short stacking energy: -81.903
Base-Backbone interact. energy: 2.140
local terms energy: -80.073318
where:
bonds (distance) C4'-P energy: -12.996
bonds (distance) P-C4' energy: -18.213
flat angles C4'-P-C4' energy: -16.794
flat angles P-C4'-P energy: -10.214
tors. eta vs tors. theta energy: -21.855
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 381
Temperature: 1.221429
Total energy: -281.901248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.901248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.263798 (E_RNA)
where:
Base-Base interactions energy: -205.122
where: short stacking energy: -83.711
Base-Backbone interact. energy: -1.401
local terms energy: -81.740325
where:
bonds (distance) C4'-P energy: -19.309
bonds (distance) P-C4' energy: -10.939
flat angles C4'-P-C4' energy: -20.623
flat angles P-C4'-P energy: -10.258
tors. eta vs tors. theta energy: -20.611
Dist. restrs. and SS energy: 6.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 381
Temperature: 1.285714
Total energy: -244.660640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.660640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.814851 (E_RNA)
where:
Base-Base interactions energy: -187.604
where: short stacking energy: -65.933
Base-Backbone interact. energy: 1.334
local terms energy: -58.545171
where:
bonds (distance) C4'-P energy: -9.970
bonds (distance) P-C4' energy: -12.321
flat angles C4'-P-C4' energy: -7.447
flat angles P-C4'-P energy: -12.532
tors. eta vs tors. theta energy: -16.275
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -213.642964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.642964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.989429 (E_RNA)
where:
Base-Base interactions energy: -154.078
where: short stacking energy: -54.743
Base-Backbone interact. energy: -0.801
local terms energy: -68.110021
where:
bonds (distance) C4'-P energy: -16.011
bonds (distance) P-C4' energy: -19.395
flat angles C4'-P-C4' energy: -11.311
flat angles P-C4'-P energy: -8.315
tors. eta vs tors. theta energy: -13.077
Dist. restrs. and SS energy: 9.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -341.016974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.016974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.057235 (E_RNA)
where:
Base-Base interactions energy: -240.305
where: short stacking energy: -87.361
Base-Backbone interact. energy: 1.708
local terms energy: -102.460200
where:
bonds (distance) C4'-P energy: -20.035
bonds (distance) P-C4' energy: -22.181
flat angles C4'-P-C4' energy: -19.418
flat angles P-C4'-P energy: -17.248
tors. eta vs tors. theta energy: -23.578
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 382
Temperature: 0.964286
Total energy: -316.471531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.471531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.677513 (E_RNA)
where:
Base-Base interactions energy: -222.552
where: short stacking energy: -87.790
Base-Backbone interact. energy: -0.532
local terms energy: -93.592896
where:
bonds (distance) C4'-P energy: -18.694
bonds (distance) P-C4' energy: -18.535
flat angles C4'-P-C4' energy: -17.174
flat angles P-C4'-P energy: -17.573
tors. eta vs tors. theta energy: -21.617
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 382
Temperature: 1.028571
Total energy: -304.435973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.435973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.010729 (E_RNA)
where:
Base-Base interactions energy: -217.909
where: short stacking energy: -90.379
Base-Backbone interact. energy: -0.284
local terms energy: -86.817675
where:
bonds (distance) C4'-P energy: -14.209
bonds (distance) P-C4' energy: -14.747
flat angles C4'-P-C4' energy: -21.192
flat angles P-C4'-P energy: -17.162
tors. eta vs tors. theta energy: -19.507
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 382
Temperature: 1.092857
Total energy: -314.480431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.480431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.522703 (E_RNA)
where:
Base-Base interactions energy: -218.833
where: short stacking energy: -84.390
Base-Backbone interact. energy: -0.420
local terms energy: -95.269400
where:
bonds (distance) C4'-P energy: -16.978
bonds (distance) P-C4' energy: -16.365
flat angles C4'-P-C4' energy: -21.938
flat angles P-C4'-P energy: -14.328
tors. eta vs tors. theta energy: -25.659
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 382
Temperature: 1.157143
Total energy: -281.621195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.621195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.713362 (E_RNA)
where:
Base-Base interactions energy: -202.209
where: short stacking energy: -74.230
Base-Backbone interact. energy: -0.441
local terms energy: -79.062748
where:
bonds (distance) C4'-P energy: -16.175
bonds (distance) P-C4' energy: -19.592
flat angles C4'-P-C4' energy: -19.504
flat angles P-C4'-P energy: -11.120
tors. eta vs tors. theta energy: -12.672
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 382
Temperature: 1.221429
Total energy: -279.566394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.566394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.688779 (E_RNA)
where:
Base-Base interactions energy: -200.754
where: short stacking energy: -68.219
Base-Backbone interact. energy: -0.757
local terms energy: -84.178180
where:
bonds (distance) C4'-P energy: -13.784
bonds (distance) P-C4' energy: -21.042
flat angles C4'-P-C4' energy: -18.686
flat angles P-C4'-P energy: -11.244
tors. eta vs tors. theta energy: -19.423
Dist. restrs. and SS energy: 6.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 382
Temperature: 1.285714
Total energy: -241.096677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.096677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.339964 (E_RNA)
where:
Base-Base interactions energy: -174.443
where: short stacking energy: -57.696
Base-Backbone interact. energy: -1.399
local terms energy: -65.497493
where:
bonds (distance) C4'-P energy: -12.163
bonds (distance) P-C4' energy: -15.079
flat angles C4'-P-C4' energy: -19.760
flat angles P-C4'-P energy: -9.210
tors. eta vs tors. theta energy: -9.284
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -210.087011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.087011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.839068 (E_RNA)
where:
Base-Base interactions energy: -159.164
where: short stacking energy: -61.784
Base-Backbone interact. energy: 2.461
local terms energy: -63.136124
where:
bonds (distance) C4'-P energy: -18.573
bonds (distance) P-C4' energy: -16.582
flat angles C4'-P-C4' energy: -16.058
flat angles P-C4'-P energy: -3.679
tors. eta vs tors. theta energy: -8.244
Dist. restrs. and SS energy: 9.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 383
Temperature: 0.900000
Total energy: -343.735125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.735125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.939936 (E_RNA)
where:
Base-Base interactions energy: -244.698
where: short stacking energy: -93.061
Base-Backbone interact. energy: -0.762
local terms energy: -98.480504
where:
bonds (distance) C4'-P energy: -20.138
bonds (distance) P-C4' energy: -20.045
flat angles C4'-P-C4' energy: -23.124
flat angles P-C4'-P energy: -11.284
tors. eta vs tors. theta energy: -23.889
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 383
Temperature: 0.964286
Total energy: -324.548651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.548651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.655547 (E_RNA)
where:
Base-Base interactions energy: -230.598
where: short stacking energy: -92.572
Base-Backbone interact. energy: 0.253
local terms energy: -94.311026
where:
bonds (distance) C4'-P energy: -20.157
bonds (distance) P-C4' energy: -20.300
flat angles C4'-P-C4' energy: -19.014
flat angles P-C4'-P energy: -11.352
tors. eta vs tors. theta energy: -23.488
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 383
Temperature: 1.028571
Total energy: -315.536862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.536862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.660047 (E_RNA)
where:
Base-Base interactions energy: -233.067
where: short stacking energy: -89.118
Base-Backbone interact. energy: -0.598
local terms energy: -81.995590
where:
bonds (distance) C4'-P energy: -10.767
bonds (distance) P-C4' energy: -16.307
flat angles C4'-P-C4' energy: -20.735
flat angles P-C4'-P energy: -14.251
tors. eta vs tors. theta energy: -19.935
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 383
Temperature: 1.092857
Total energy: -318.359520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.359520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.625932 (E_RNA)
where:
Base-Base interactions energy: -230.342
where: short stacking energy: -87.081
Base-Backbone interact. energy: -0.773
local terms energy: -87.511387
where:
bonds (distance) C4'-P energy: -15.585
bonds (distance) P-C4' energy: -17.412
flat angles C4'-P-C4' energy: -20.980
flat angles P-C4'-P energy: -11.723
tors. eta vs tors. theta energy: -21.811
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 383
Temperature: 1.157143
Total energy: -291.646214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.646214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.797758 (E_RNA)
where:
Base-Base interactions energy: -209.753
where: short stacking energy: -75.526
Base-Backbone interact. energy: -0.473
local terms energy: -81.571769
where:
bonds (distance) C4'-P energy: -12.956
bonds (distance) P-C4' energy: -17.874
flat angles C4'-P-C4' energy: -16.125
flat angles P-C4'-P energy: -14.526
tors. eta vs tors. theta energy: -20.092
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 383
Temperature: 1.221429
Total energy: -283.065243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.065243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.645531 (E_RNA)
where:
Base-Base interactions energy: -204.815
where: short stacking energy: -75.463
Base-Backbone interact. energy: -0.505
local terms energy: -85.325576
where:
bonds (distance) C4'-P energy: -16.330
bonds (distance) P-C4' energy: -13.036
flat angles C4'-P-C4' energy: -17.845
flat angles P-C4'-P energy: -15.948
tors. eta vs tors. theta energy: -22.166
Dist. restrs. and SS energy: 7.580 (S_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: 383
Temperature: 1.285714
Total energy: -241.032929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.032929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.302993 (E_RNA)
where:
Base-Base interactions energy: -166.624
where: short stacking energy: -53.583
Base-Backbone interact. energy: -1.170
local terms energy: -73.508995
where:
bonds (distance) C4'-P energy: -12.909
bonds (distance) P-C4' energy: -15.089
flat angles C4'-P-C4' energy: -19.709
flat angles P-C4'-P energy: -14.190
tors. eta vs tors. theta energy: -11.612
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -210.123400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.123400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.934197 (E_RNA)
where:
Base-Base interactions energy: -150.081
where: short stacking energy: -59.080
Base-Backbone interact. energy: -1.483
local terms energy: -69.370968
where:
bonds (distance) C4'-P energy: -19.190
bonds (distance) P-C4' energy: -16.677
flat angles C4'-P-C4' energy: -16.858
flat angles P-C4'-P energy: -9.777
tors. eta vs tors. theta energy: -6.869
Dist. restrs. and SS energy: 10.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -342.774333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.774333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.873275 (E_RNA)
where:
Base-Base interactions energy: -242.405
where: short stacking energy: -95.334
Base-Backbone interact. energy: 0.383
local terms energy: -100.851875
where:
bonds (distance) C4'-P energy: -18.937
bonds (distance) P-C4' energy: -16.879
flat angles C4'-P-C4' energy: -23.127
flat angles P-C4'-P energy: -15.010
tors. eta vs tors. theta energy: -26.900
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 384
Temperature: 0.964286
Total energy: -317.818369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.818369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.827948 (E_RNA)
where:
Base-Base interactions energy: -230.934
where: short stacking energy: -90.018
Base-Backbone interact. energy: -1.148
local terms energy: -85.745737
where:
bonds (distance) C4'-P energy: -15.187
bonds (distance) P-C4' energy: -15.425
flat angles C4'-P-C4' energy: -17.538
flat angles P-C4'-P energy: -11.681
tors. eta vs tors. theta energy: -25.914
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 384
Temperature: 1.028571
Total energy: -320.206501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.206501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.394048 (E_RNA)
where:
Base-Base interactions energy: -226.380
where: short stacking energy: -92.023
Base-Backbone interact. energy: -0.463
local terms energy: -93.551349
where:
bonds (distance) C4'-P energy: -17.129
bonds (distance) P-C4' energy: -16.347
flat angles C4'-P-C4' energy: -20.818
flat angles P-C4'-P energy: -14.812
tors. eta vs tors. theta energy: -24.445
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 384
Temperature: 1.092857
Total energy: -324.843151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.843151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.078462 (E_RNA)
where:
Base-Base interactions energy: -227.315
where: short stacking energy: -84.904
Base-Backbone interact. energy: -0.630
local terms energy: -97.132736
where:
bonds (distance) C4'-P energy: -19.667
bonds (distance) P-C4' energy: -21.955
flat angles C4'-P-C4' energy: -19.081
flat angles P-C4'-P energy: -14.484
tors. eta vs tors. theta energy: -21.946
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 384
Temperature: 1.157143
Total energy: -298.363240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.363240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.058765 (E_RNA)
where:
Base-Base interactions energy: -219.813
where: short stacking energy: -82.679
Base-Backbone interact. energy: -0.596
local terms energy: -78.650354
where:
bonds (distance) C4'-P energy: -15.182
bonds (distance) P-C4' energy: -10.579
flat angles C4'-P-C4' energy: -19.764
flat angles P-C4'-P energy: -13.773
tors. eta vs tors. theta energy: -19.352
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 384
Temperature: 1.221429
Total energy: -291.497031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.497031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.415470 (E_RNA)
where:
Base-Base interactions energy: -205.058
where: short stacking energy: -89.520
Base-Backbone interact. energy: -1.353
local terms energy: -92.004016
where:
bonds (distance) C4'-P energy: -13.038
bonds (distance) P-C4' energy: -20.355
flat angles C4'-P-C4' energy: -20.533
flat angles P-C4'-P energy: -12.813
tors. eta vs tors. theta energy: -25.265
Dist. restrs. and SS energy: 6.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 384
Temperature: 1.285714
Total energy: -242.242012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.242012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.327112 (E_RNA)
where:
Base-Base interactions energy: -171.261
where: short stacking energy: -62.478
Base-Backbone interact. energy: -0.141
local terms energy: -70.925047
where:
bonds (distance) C4'-P energy: -12.071
bonds (distance) P-C4' energy: -20.561
flat angles C4'-P-C4' energy: -14.738
flat angles P-C4'-P energy: -12.686
tors. eta vs tors. theta energy: -10.869
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -223.524140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.524140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.330391 (E_RNA)
where:
Base-Base interactions energy: -158.712
where: short stacking energy: -63.972
Base-Backbone interact. energy: -0.412
local terms energy: -72.206818
where:
bonds (distance) C4'-P energy: -16.201
bonds (distance) P-C4' energy: -17.127
flat angles C4'-P-C4' energy: -15.681
flat angles P-C4'-P energy: -8.245
tors. eta vs tors. theta energy: -14.953
Dist. restrs. and SS energy: 7.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 385
Temperature: 0.900000
Total energy: -343.149962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.149962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.369172 (E_RNA)
where:
Base-Base interactions energy: -254.176
where: short stacking energy: -105.672
Base-Backbone interact. energy: -0.485
local terms energy: -88.708573
where:
bonds (distance) C4'-P energy: -14.327
bonds (distance) P-C4' energy: -19.067
flat angles C4'-P-C4' energy: -19.223
flat angles P-C4'-P energy: -10.981
tors. eta vs tors. theta energy: -25.110
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 385
Temperature: 0.964286
Total energy: -329.605354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.605354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.791092 (E_RNA)
where:
Base-Base interactions energy: -232.296
where: short stacking energy: -100.991
Base-Backbone interact. energy: -0.941
local terms energy: -96.553840
where:
bonds (distance) C4'-P energy: -14.091
bonds (distance) P-C4' energy: -20.723
flat angles C4'-P-C4' energy: -21.945
flat angles P-C4'-P energy: -14.699
tors. eta vs tors. theta energy: -25.097
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 385
Temperature: 1.028571
Total energy: -321.890535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.890535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.990408 (E_RNA)
where:
Base-Base interactions energy: -229.969
where: short stacking energy: -90.768
Base-Backbone interact. energy: -0.390
local terms energy: -91.631192
where:
bonds (distance) C4'-P energy: -20.075
bonds (distance) P-C4' energy: -15.149
flat angles C4'-P-C4' energy: -19.521
flat angles P-C4'-P energy: -14.652
tors. eta vs tors. theta energy: -22.235
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 385
Temperature: 1.092857
Total energy: -311.601917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.601917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.940112 (E_RNA)
where:
Base-Base interactions energy: -221.776
where: short stacking energy: -84.545
Base-Backbone interact. energy: 0.933
local terms energy: -91.096896
where:
bonds (distance) C4'-P energy: -18.970
bonds (distance) P-C4' energy: -18.921
flat angles C4'-P-C4' energy: -17.214
flat angles P-C4'-P energy: -14.460
tors. eta vs tors. theta energy: -21.532
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 385
Temperature: 1.157143
Total energy: -322.791272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.791272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.054234 (E_RNA)
where:
Base-Base interactions energy: -236.218
where: short stacking energy: -99.052
Base-Backbone interact. energy: -1.025
local terms energy: -85.811567
where:
bonds (distance) C4'-P energy: -7.235
bonds (distance) P-C4' energy: -19.339
flat angles C4'-P-C4' energy: -21.382
flat angles P-C4'-P energy: -14.668
tors. eta vs tors. theta energy: -23.187
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 385
Temperature: 1.221429
Total energy: -243.037829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.037829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.242989 (E_RNA)
where:
Base-Base interactions energy: -176.095
where: short stacking energy: -64.110
Base-Backbone interact. energy: 0.271
local terms energy: -67.418353
where:
bonds (distance) C4'-P energy: -19.621
bonds (distance) P-C4' energy: -8.906
flat angles C4'-P-C4' energy: -16.093
flat angles P-C4'-P energy: -8.850
tors. eta vs tors. theta energy: -13.948
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 385
Temperature: 1.285714
Total energy: -272.283417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.283417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.961860 (E_RNA)
where:
Base-Base interactions energy: -190.665
where: short stacking energy: -68.875
Base-Backbone interact. energy: -0.895
local terms energy: -88.402058
where:
bonds (distance) C4'-P energy: -19.170
bonds (distance) P-C4' energy: -17.827
flat angles C4'-P-C4' energy: -19.022
flat angles P-C4'-P energy: -12.846
tors. eta vs tors. theta energy: -19.538
Dist. restrs. and SS energy: 7.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 385
Temperature: 1.350000
Total energy: -203.947559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.947559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.483375 (E_RNA)
where:
Base-Base interactions energy: -152.471
where: short stacking energy: -59.589
Base-Backbone interact. energy: -0.575
local terms energy: -58.437342
where:
bonds (distance) C4'-P energy: -5.855
bonds (distance) P-C4' energy: -16.933
flat angles C4'-P-C4' energy: -16.385
flat angles P-C4'-P energy: -4.604
tors. eta vs tors. theta energy: -14.660
Dist. restrs. and SS energy: 7.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 386
Temperature: 0.900000
Total energy: -349.413215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.413215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.524836 (E_RNA)
where:
Base-Base interactions energy: -252.514
where: short stacking energy: -97.829
Base-Backbone interact. energy: 0.468
local terms energy: -97.478125
where:
bonds (distance) C4'-P energy: -21.736
bonds (distance) P-C4' energy: -18.856
flat angles C4'-P-C4' energy: -19.573
flat angles P-C4'-P energy: -13.563
tors. eta vs tors. theta energy: -23.750
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 386
Temperature: 0.964286
Total energy: -335.273348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.273348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.432595 (E_RNA)
where:
Base-Base interactions energy: -239.710
where: short stacking energy: -96.643
Base-Backbone interact. energy: -0.460
local terms energy: -95.262638
where:
bonds (distance) C4'-P energy: -17.360
bonds (distance) P-C4' energy: -19.837
flat angles C4'-P-C4' energy: -19.018
flat angles P-C4'-P energy: -13.787
tors. eta vs tors. theta energy: -25.261
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 386
Temperature: 1.028571
Total energy: -314.573675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.573675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.736908 (E_RNA)
where:
Base-Base interactions energy: -227.889
where: short stacking energy: -92.217
Base-Backbone interact. energy: -0.630
local terms energy: -86.218338
where:
bonds (distance) C4'-P energy: -17.654
bonds (distance) P-C4' energy: -18.779
flat angles C4'-P-C4' energy: -18.503
flat angles P-C4'-P energy: -9.376
tors. eta vs tors. theta energy: -21.906
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 386
Temperature: 1.092857
Total energy: -312.720230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.720230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.796233 (E_RNA)
where:
Base-Base interactions energy: -220.067
where: short stacking energy: -80.674
Base-Backbone interact. energy: 1.421
local terms energy: -94.150241
where:
bonds (distance) C4'-P energy: -19.735
bonds (distance) P-C4' energy: -17.882
flat angles C4'-P-C4' energy: -18.580
flat angles P-C4'-P energy: -14.305
tors. eta vs tors. theta energy: -23.648
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 386
Temperature: 1.157143
Total energy: -328.320125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.320125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.437368 (E_RNA)
where:
Base-Base interactions energy: -245.577
where: short stacking energy: -97.027
Base-Backbone interact. energy: -0.623
local terms energy: -82.237674
where:
bonds (distance) C4'-P energy: -12.881
bonds (distance) P-C4' energy: -17.312
flat angles C4'-P-C4' energy: -17.421
flat angles P-C4'-P energy: -11.220
tors. eta vs tors. theta energy: -23.404
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 386
Temperature: 1.221429
Total energy: -264.018097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.018097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.319010 (E_RNA)
where:
Base-Base interactions energy: -187.911
where: short stacking energy: -74.723
Base-Backbone interact. energy: -1.398
local terms energy: -75.010585
where:
bonds (distance) C4'-P energy: -14.420
bonds (distance) P-C4' energy: -15.492
flat angles C4'-P-C4' energy: -16.766
flat angles P-C4'-P energy: -12.996
tors. eta vs tors. theta energy: -15.336
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 386
Temperature: 1.285714
Total energy: -276.248877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.248877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.766265 (E_RNA)
where:
Base-Base interactions energy: -201.342
where: short stacking energy: -84.435
Base-Backbone interact. energy: -0.389
local terms energy: -83.034637
where:
bonds (distance) C4'-P energy: -17.923
bonds (distance) P-C4' energy: -17.130
flat angles C4'-P-C4' energy: -17.253
flat angles P-C4'-P energy: -7.310
tors. eta vs tors. theta energy: -23.419
Dist. restrs. and SS energy: 8.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 386
Temperature: 1.350000
Total energy: -203.236991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.236991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.003662 (E_RNA)
where:
Base-Base interactions energy: -133.448
where: short stacking energy: -55.741
Base-Backbone interact. energy: -0.270
local terms energy: -76.284956
where:
bonds (distance) C4'-P energy: -17.088
bonds (distance) P-C4' energy: -19.685
flat angles C4'-P-C4' energy: -16.890
flat angles P-C4'-P energy: -10.724
tors. eta vs tors. theta energy: -11.898
Dist. restrs. and SS energy: 6.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -346.242385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.242385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.319076 (E_RNA)
where:
Base-Base interactions energy: -246.277
where: short stacking energy: -96.999
Base-Backbone interact. energy: 2.142
local terms energy: -102.184284
where:
bonds (distance) C4'-P energy: -19.284
bonds (distance) P-C4' energy: -21.383
flat angles C4'-P-C4' energy: -21.434
flat angles P-C4'-P energy: -14.089
tors. eta vs tors. theta energy: -25.994
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 387
Temperature: 0.964286
Total energy: -333.906559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.906559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.005731 (E_RNA)
where:
Base-Base interactions energy: -242.165
where: short stacking energy: -101.750
Base-Backbone interact. energy: 0.793
local terms energy: -92.633816
where:
bonds (distance) C4'-P energy: -13.626
bonds (distance) P-C4' energy: -17.861
flat angles C4'-P-C4' energy: -19.609
flat angles P-C4'-P energy: -14.916
tors. eta vs tors. theta energy: -26.623
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 387
Temperature: 1.028571
Total energy: -322.800818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.800818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.875041 (E_RNA)
where:
Base-Base interactions energy: -230.871
where: short stacking energy: -92.390
Base-Backbone interact. energy: -0.666
local terms energy: -91.338069
where:
bonds (distance) C4'-P energy: -17.589
bonds (distance) P-C4' energy: -18.036
flat angles C4'-P-C4' energy: -21.574
flat angles P-C4'-P energy: -10.790
tors. eta vs tors. theta energy: -23.349
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 387
Temperature: 1.092857
Total energy: -317.623159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.623159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.630191 (E_RNA)
where:
Base-Base interactions energy: -230.083
where: short stacking energy: -94.105
Base-Backbone interact. energy: -0.488
local terms energy: -87.059225
where:
bonds (distance) C4'-P energy: -14.774
bonds (distance) P-C4' energy: -12.455
flat angles C4'-P-C4' energy: -22.835
flat angles P-C4'-P energy: -12.186
tors. eta vs tors. theta energy: -24.809
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 387
Temperature: 1.157143
Total energy: -307.511623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.511623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.003073 (E_RNA)
where:
Base-Base interactions energy: -223.546
where: short stacking energy: -86.188
Base-Backbone interact. energy: -0.413
local terms energy: -84.044171
where:
bonds (distance) C4'-P energy: -11.026
bonds (distance) P-C4' energy: -18.126
flat angles C4'-P-C4' energy: -18.142
flat angles P-C4'-P energy: -13.622
tors. eta vs tors. theta energy: -23.129
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 387
Temperature: 1.221429
Total energy: -275.041021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.041021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.571467 (E_RNA)
where:
Base-Base interactions energy: -209.076
where: short stacking energy: -62.512
Base-Backbone interact. energy: -0.616
local terms energy: -70.879556
where:
bonds (distance) C4'-P energy: -10.380
bonds (distance) P-C4' energy: -20.627
flat angles C4'-P-C4' energy: -15.821
flat angles P-C4'-P energy: -7.281
tors. eta vs tors. theta energy: -16.770
Dist. restrs. and SS energy: 5.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 387
Temperature: 1.285714
Total energy: -243.632711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.632711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.685396 (E_RNA)
where:
Base-Base interactions energy: -184.680
where: short stacking energy: -67.250
Base-Backbone interact. energy: 1.052
local terms energy: -60.058279
where:
bonds (distance) C4'-P energy: -9.303
bonds (distance) P-C4' energy: -14.876
flat angles C4'-P-C4' energy: -14.671
flat angles P-C4'-P energy: -8.358
tors. eta vs tors. theta energy: -12.851
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 387
Temperature: 1.350000
Total energy: -197.066134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.066134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.506538 (E_RNA)
where:
Base-Base interactions energy: -139.758
where: short stacking energy: -59.951
Base-Backbone interact. energy: -0.172
local terms energy: -65.576540
where:
bonds (distance) C4'-P energy: -13.673
bonds (distance) P-C4' energy: -17.814
flat angles C4'-P-C4' energy: -12.088
flat angles P-C4'-P energy: -11.460
tors. eta vs tors. theta energy: -10.542
Dist. restrs. and SS energy: 8.440 (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: 5
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -352.680404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.680404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.680404 (E_RNA)
where:
Base-Base interactions energy: -253.260
where: short stacking energy: -94.356
Base-Backbone interact. energy: -0.015
local terms energy: -99.406124
where:
bonds (distance) C4'-P energy: -19.043
bonds (distance) P-C4' energy: -21.176
flat angles C4'-P-C4' energy: -20.445
flat angles P-C4'-P energy: -12.164
tors. eta vs tors. theta energy: -26.579
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 388
Temperature: 0.964286
Total energy: -331.705350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.705350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.782908 (E_RNA)
where:
Base-Base interactions energy: -240.469
where: short stacking energy: -93.615
Base-Backbone interact. energy: -0.327
local terms energy: -90.987176
where:
bonds (distance) C4'-P energy: -15.055
bonds (distance) P-C4' energy: -17.233
flat angles C4'-P-C4' energy: -24.150
flat angles P-C4'-P energy: -11.835
tors. eta vs tors. theta energy: -22.714
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 388
Temperature: 1.028571
Total energy: -322.777636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.777636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.951419 (E_RNA)
where:
Base-Base interactions energy: -230.685
where: short stacking energy: -91.697
Base-Backbone interact. energy: 0.760
local terms energy: -93.026708
where:
bonds (distance) C4'-P energy: -15.587
bonds (distance) P-C4' energy: -16.385
flat angles C4'-P-C4' energy: -21.874
flat angles P-C4'-P energy: -13.198
tors. eta vs tors. theta energy: -25.982
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 388
Temperature: 1.092857
Total energy: -332.678301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.678301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.880478 (E_RNA)
where:
Base-Base interactions energy: -241.179
where: short stacking energy: -95.901
Base-Backbone interact. energy: 2.901
local terms energy: -94.602707
where:
bonds (distance) C4'-P energy: -14.590
bonds (distance) P-C4' energy: -23.135
flat angles C4'-P-C4' energy: -19.238
flat angles P-C4'-P energy: -13.128
tors. eta vs tors. theta energy: -24.511
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 388
Temperature: 1.157143
Total energy: -311.571966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.571966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.711248 (E_RNA)
where:
Base-Base interactions energy: -222.939
where: short stacking energy: -90.277
Base-Backbone interact. energy: -0.824
local terms energy: -88.948739
where:
bonds (distance) C4'-P energy: -10.009
bonds (distance) P-C4' energy: -20.446
flat angles C4'-P-C4' energy: -21.092
flat angles P-C4'-P energy: -15.946
tors. eta vs tors. theta energy: -21.456
Dist. restrs. and SS energy: 1.139 (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: 1
=====================================
Write number: 388
Temperature: 1.221429
Total energy: -260.503515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.503515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.002767 (E_RNA)
where:
Base-Base interactions energy: -188.833
where: short stacking energy: -68.325
Base-Backbone interact. energy: 1.327
local terms energy: -80.496313
where:
bonds (distance) C4'-P energy: -15.525
bonds (distance) P-C4' energy: -11.303
flat angles C4'-P-C4' energy: -20.217
flat angles P-C4'-P energy: -16.950
tors. eta vs tors. theta energy: -16.501
Dist. restrs. and SS energy: 7.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 388
Temperature: 1.285714
Total energy: -230.346756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.346756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.451830 (E_RNA)
where:
Base-Base interactions energy: -159.653
where: short stacking energy: -52.898
Base-Backbone interact. energy: -0.125
local terms energy: -70.673743
where:
bonds (distance) C4'-P energy: -17.758
bonds (distance) P-C4' energy: -12.847
flat angles C4'-P-C4' energy: -15.020
flat angles P-C4'-P energy: -14.335
tors. eta vs tors. theta energy: -10.713
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -185.269168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.269168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.820389 (E_RNA)
where:
Base-Base interactions energy: -127.887
where: short stacking energy: -48.939
Base-Backbone interact. energy: -0.600
local terms energy: -69.332461
where:
bonds (distance) C4'-P energy: -19.263
bonds (distance) P-C4' energy: -18.936
flat angles C4'-P-C4' energy: -14.768
flat angles P-C4'-P energy: -8.523
tors. eta vs tors. theta energy: -7.842
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: 1, replica: 5
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -346.997173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.997173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.135967 (E_RNA)
where:
Base-Base interactions energy: -247.785
where: short stacking energy: -103.940
Base-Backbone interact. energy: 0.256
local terms energy: -99.607125
where:
bonds (distance) C4'-P energy: -20.138
bonds (distance) P-C4' energy: -17.900
flat angles C4'-P-C4' energy: -20.021
flat angles P-C4'-P energy: -16.796
tors. eta vs tors. theta energy: -24.752
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 389
Temperature: 0.964286
Total energy: -339.216900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.216900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.292050 (E_RNA)
where:
Base-Base interactions energy: -240.797
where: short stacking energy: -103.060
Base-Backbone interact. energy: -1.034
local terms energy: -97.461353
where:
bonds (distance) C4'-P energy: -19.092
bonds (distance) P-C4' energy: -17.819
flat angles C4'-P-C4' energy: -21.467
flat angles P-C4'-P energy: -13.621
tors. eta vs tors. theta energy: -25.462
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 389
Temperature: 1.028571
Total energy: -319.823214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.823214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.006604 (E_RNA)
where:
Base-Base interactions energy: -223.336
where: short stacking energy: -92.969
Base-Backbone interact. energy: 1.924
local terms energy: -98.594108
where:
bonds (distance) C4'-P energy: -14.342
bonds (distance) P-C4' energy: -22.700
flat angles C4'-P-C4' energy: -21.756
flat angles P-C4'-P energy: -14.385
tors. eta vs tors. theta energy: -25.411
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 389
Temperature: 1.092857
Total energy: -328.959210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.959210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.010542 (E_RNA)
where:
Base-Base interactions energy: -238.382
where: short stacking energy: -94.390
Base-Backbone interact. energy: -0.850
local terms energy: -89.778895
where:
bonds (distance) C4'-P energy: -12.517
bonds (distance) P-C4' energy: -17.946
flat angles C4'-P-C4' energy: -20.763
flat angles P-C4'-P energy: -13.619
tors. eta vs tors. theta energy: -24.934
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 389
Temperature: 1.157143
Total energy: -295.800540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.800540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.110043 (E_RNA)
where:
Base-Base interactions energy: -204.607
where: short stacking energy: -74.756
Base-Backbone interact. energy: -0.268
local terms energy: -91.234373
where:
bonds (distance) C4'-P energy: -17.079
bonds (distance) P-C4' energy: -18.471
flat angles C4'-P-C4' energy: -20.112
flat angles P-C4'-P energy: -14.092
tors. eta vs tors. theta energy: -21.480
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 389
Temperature: 1.221429
Total energy: -262.606629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.606629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.566228 (E_RNA)
where:
Base-Base interactions energy: -183.179
where: short stacking energy: -70.925
Base-Backbone interact. energy: -0.694
local terms energy: -84.693224
where:
bonds (distance) C4'-P energy: -13.356
bonds (distance) P-C4' energy: -19.951
flat angles C4'-P-C4' energy: -21.485
flat angles P-C4'-P energy: -16.405
tors. eta vs tors. theta energy: -13.495
Dist. restrs. and SS energy: 5.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 389
Temperature: 1.285714
Total energy: -235.352648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.352648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.526901 (E_RNA)
where:
Base-Base interactions energy: -175.324
where: short stacking energy: -62.351
Base-Backbone interact. energy: 0.477
local terms energy: -60.680748
where:
bonds (distance) C4'-P energy: -8.244
bonds (distance) P-C4' energy: -18.808
flat angles C4'-P-C4' energy: -10.371
flat angles P-C4'-P energy: -11.325
tors. eta vs tors. theta energy: -11.932
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -202.454563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.454563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.559419 (E_RNA)
where:
Base-Base interactions energy: -142.096
where: short stacking energy: -59.296
Base-Backbone interact. energy: -0.573
local terms energy: -63.890456
where:
bonds (distance) C4'-P energy: -9.318
bonds (distance) P-C4' energy: -18.458
flat angles C4'-P-C4' energy: -12.778
flat angles P-C4'-P energy: -11.088
tors. eta vs tors. theta energy: -12.248
Dist. restrs. and SS energy: 4.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -328.379842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.379842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.571512 (E_RNA)
where:
Base-Base interactions energy: -232.312
where: short stacking energy: -89.151
Base-Backbone interact. energy: 0.195
local terms energy: -96.453857
where:
bonds (distance) C4'-P energy: -17.742
bonds (distance) P-C4' energy: -18.805
flat angles C4'-P-C4' energy: -17.370
flat angles P-C4'-P energy: -16.673
tors. eta vs tors. theta energy: -25.864
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 390
Temperature: 0.964286
Total energy: -351.555489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.555489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.607236 (E_RNA)
where:
Base-Base interactions energy: -248.392
where: short stacking energy: -102.807
Base-Backbone interact. energy: 1.559
local terms energy: -104.773789
where:
bonds (distance) C4'-P energy: -20.110
bonds (distance) P-C4' energy: -22.173
flat angles C4'-P-C4' energy: -21.864
flat angles P-C4'-P energy: -13.721
tors. eta vs tors. theta energy: -26.906
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 390
Temperature: 1.028571
Total energy: -335.487970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.487970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.683810 (E_RNA)
where:
Base-Base interactions energy: -242.080
where: short stacking energy: -97.647
Base-Backbone interact. energy: -0.483
local terms energy: -93.120120
where:
bonds (distance) C4'-P energy: -17.514
bonds (distance) P-C4' energy: -13.646
flat angles C4'-P-C4' energy: -21.373
flat angles P-C4'-P energy: -13.979
tors. eta vs tors. theta energy: -26.608
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 390
Temperature: 1.092857
Total energy: -318.576610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.576610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.711867 (E_RNA)
where:
Base-Base interactions energy: -232.802
where: short stacking energy: -85.244
Base-Backbone interact. energy: -1.480
local terms energy: -84.430171
where:
bonds (distance) C4'-P energy: -15.199
bonds (distance) P-C4' energy: -15.734
flat angles C4'-P-C4' energy: -20.737
flat angles P-C4'-P energy: -9.333
tors. eta vs tors. theta energy: -23.427
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 390
Temperature: 1.157143
Total energy: -299.845529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.845529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.972830 (E_RNA)
where:
Base-Base interactions energy: -220.042
where: short stacking energy: -85.710
Base-Backbone interact. energy: -0.538
local terms energy: -79.392835
where:
bonds (distance) C4'-P energy: -16.888
bonds (distance) P-C4' energy: -10.447
flat angles C4'-P-C4' energy: -14.634
flat angles P-C4'-P energy: -14.946
tors. eta vs tors. theta energy: -22.477
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 390
Temperature: 1.221429
Total energy: -256.660181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.660181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.279295 (E_RNA)
where:
Base-Base interactions energy: -186.835
where: short stacking energy: -66.147
Base-Backbone interact. energy: -0.282
local terms energy: -74.161608
where:
bonds (distance) C4'-P energy: -17.530
bonds (distance) P-C4' energy: -10.672
flat angles C4'-P-C4' energy: -12.163
flat angles P-C4'-P energy: -16.677
tors. eta vs tors. theta energy: -17.119
Dist. restrs. and SS energy: 4.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 390
Temperature: 1.285714
Total energy: -235.510526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.510526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.518463 (E_RNA)
where:
Base-Base interactions energy: -166.466
where: short stacking energy: -62.807
Base-Backbone interact. energy: -1.161
local terms energy: -67.892333
where:
bonds (distance) C4'-P energy: -16.963
bonds (distance) P-C4' energy: -19.359
flat angles C4'-P-C4' energy: -11.948
flat angles P-C4'-P energy: -7.791
tors. eta vs tors. theta energy: -11.832
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -191.346004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.346004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.257131 (E_RNA)
where:
Base-Base interactions energy: -139.673
where: short stacking energy: -66.115
Base-Backbone interact. energy: -0.288
local terms energy: -63.296872
where:
bonds (distance) C4'-P energy: -7.047
bonds (distance) P-C4' energy: -14.004
flat angles C4'-P-C4' energy: -17.604
flat angles P-C4'-P energy: -9.300
tors. eta vs tors. theta energy: -15.342
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: 1, replica: 7
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -336.218499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.218499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.229374 (E_RNA)
where:
Base-Base interactions energy: -234.533
where: short stacking energy: -99.059
Base-Backbone interact. energy: 0.252
local terms energy: -101.948573
where:
bonds (distance) C4'-P energy: -18.067
bonds (distance) P-C4' energy: -17.276
flat angles C4'-P-C4' energy: -23.333
flat angles P-C4'-P energy: -13.981
tors. eta vs tors. theta energy: -29.291
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 391
Temperature: 0.964286
Total energy: -330.997142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.997142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.041435 (E_RNA)
where:
Base-Base interactions energy: -234.361
where: short stacking energy: -92.253
Base-Backbone interact. energy: 0.560
local terms energy: -97.240394
where:
bonds (distance) C4'-P energy: -18.879
bonds (distance) P-C4' energy: -18.910
flat angles C4'-P-C4' energy: -20.527
flat angles P-C4'-P energy: -15.080
tors. eta vs tors. theta energy: -23.844
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 391
Temperature: 1.028571
Total energy: -332.767829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.767829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.839843 (E_RNA)
where:
Base-Base interactions energy: -256.089
where: short stacking energy: -97.158
Base-Backbone interact. energy: 0.151
local terms energy: -76.901317
where:
bonds (distance) C4'-P energy: -9.214
bonds (distance) P-C4' energy: -15.730
flat angles C4'-P-C4' energy: -16.060
flat angles P-C4'-P energy: -11.862
tors. eta vs tors. theta energy: -24.035
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 391
Temperature: 1.092857
Total energy: -306.562326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.562326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.717014 (E_RNA)
where:
Base-Base interactions energy: -219.725
where: short stacking energy: -84.520
Base-Backbone interact. energy: -1.030
local terms energy: -85.962107
where:
bonds (distance) C4'-P energy: -12.024
bonds (distance) P-C4' energy: -20.124
flat angles C4'-P-C4' energy: -16.625
flat angles P-C4'-P energy: -13.996
tors. eta vs tors. theta energy: -23.193
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 391
Temperature: 1.157143
Total energy: -291.834859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.834859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.151470 (E_RNA)
where:
Base-Base interactions energy: -212.696
where: short stacking energy: -77.697
Base-Backbone interact. energy: -0.343
local terms energy: -79.113372
where:
bonds (distance) C4'-P energy: -14.893
bonds (distance) P-C4' energy: -17.782
flat angles C4'-P-C4' energy: -20.114
flat angles P-C4'-P energy: -10.188
tors. eta vs tors. theta energy: -16.136
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 391
Temperature: 1.221429
Total energy: -284.438036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.438036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.839290 (E_RNA)
where:
Base-Base interactions energy: -211.104
where: short stacking energy: -75.228
Base-Backbone interact. energy: -0.956
local terms energy: -77.779714
where:
bonds (distance) C4'-P energy: -14.434
bonds (distance) P-C4' energy: -14.777
flat angles C4'-P-C4' energy: -15.791
flat angles P-C4'-P energy: -15.491
tors. eta vs tors. theta energy: -17.287
Dist. restrs. and SS energy: 5.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 391
Temperature: 1.285714
Total energy: -233.472250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.472250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.620314 (E_RNA)
where:
Base-Base interactions energy: -184.456
where: short stacking energy: -73.102
Base-Backbone interact. energy: -1.450
local terms energy: -47.714249
where:
bonds (distance) C4'-P energy: -14.763
bonds (distance) P-C4' energy: -12.711
flat angles C4'-P-C4' energy: -2.088
flat angles P-C4'-P energy: -3.601
tors. eta vs tors. theta energy: -14.552
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 391
Temperature: 1.350000
Total energy: -191.001287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.001287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.145493 (E_RNA)
where:
Base-Base interactions energy: -131.037
where: short stacking energy: -53.113
Base-Backbone interact. energy: -0.163
local terms energy: -61.945545
where:
bonds (distance) C4'-P energy: -19.725
bonds (distance) P-C4' energy: -9.012
flat angles C4'-P-C4' energy: -16.213
flat angles P-C4'-P energy: -7.162
tors. eta vs tors. theta energy: -9.834
Dist. restrs. and SS energy: 2.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 392
Temperature: 0.900000
Total energy: -339.679355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.679355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.725980 (E_RNA)
where:
Base-Base interactions energy: -243.552
where: short stacking energy: -104.856
Base-Backbone interact. energy: -0.563
local terms energy: -95.610329
where:
bonds (distance) C4'-P energy: -15.866
bonds (distance) P-C4' energy: -18.853
flat angles C4'-P-C4' energy: -19.993
flat angles P-C4'-P energy: -14.062
tors. eta vs tors. theta energy: -26.836
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 392
Temperature: 0.964286
Total energy: -332.800961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.800961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.919651 (E_RNA)
where:
Base-Base interactions energy: -237.591
where: short stacking energy: -97.067
Base-Backbone interact. energy: -1.116
local terms energy: -94.212469
where:
bonds (distance) C4'-P energy: -12.623
bonds (distance) P-C4' energy: -21.615
flat angles C4'-P-C4' energy: -21.366
flat angles P-C4'-P energy: -14.771
tors. eta vs tors. theta energy: -23.837
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 392
Temperature: 1.028571
Total energy: -335.103427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.103427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.293279 (E_RNA)
where:
Base-Base interactions energy: -243.515
where: short stacking energy: -94.152
Base-Backbone interact. energy: 0.650
local terms energy: -92.428267
where:
bonds (distance) C4'-P energy: -14.570
bonds (distance) P-C4' energy: -14.639
flat angles C4'-P-C4' energy: -21.911
flat angles P-C4'-P energy: -15.079
tors. eta vs tors. theta energy: -26.229
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 392
Temperature: 1.092857
Total energy: -314.592352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.592352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.748926 (E_RNA)
where:
Base-Base interactions energy: -221.093
where: short stacking energy: -86.886
Base-Backbone interact. energy: -0.218
local terms energy: -93.438601
where:
bonds (distance) C4'-P energy: -19.827
bonds (distance) P-C4' energy: -20.862
flat angles C4'-P-C4' energy: -18.057
flat angles P-C4'-P energy: -12.417
tors. eta vs tors. theta energy: -22.276
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 392
Temperature: 1.157143
Total energy: -279.909460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.909460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.775044 (E_RNA)
where:
Base-Base interactions energy: -199.331
where: short stacking energy: -74.241
Base-Backbone interact. energy: -0.878
local terms energy: -86.565456
where:
bonds (distance) C4'-P energy: -16.909
bonds (distance) P-C4' energy: -19.420
flat angles C4'-P-C4' energy: -16.144
flat angles P-C4'-P energy: -13.520
tors. eta vs tors. theta energy: -20.573
Dist. restrs. and SS energy: 6.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 392
Temperature: 1.221429
Total energy: -294.270817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.270817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.333673 (E_RNA)
where:
Base-Base interactions energy: -206.674
where: short stacking energy: -78.018
Base-Backbone interact. energy: -0.384
local terms energy: -87.275653
where:
bonds (distance) C4'-P energy: -11.411
bonds (distance) P-C4' energy: -21.249
flat angles C4'-P-C4' energy: -19.754
flat angles P-C4'-P energy: -16.325
tors. eta vs tors. theta energy: -18.536
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 392
Temperature: 1.285714
Total energy: -236.756397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.756397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.849409 (E_RNA)
where:
Base-Base interactions energy: -174.152
where: short stacking energy: -69.826
Base-Backbone interact. energy: -1.236
local terms energy: -69.461589
where:
bonds (distance) C4'-P energy: -19.497
bonds (distance) P-C4' energy: -11.503
flat angles C4'-P-C4' energy: -18.993
flat angles P-C4'-P energy: -5.071
tors. eta vs tors. theta energy: -14.397
Dist. restrs. and SS energy: 8.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -198.496974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.496974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.732555 (E_RNA)
where:
Base-Base interactions energy: -145.108
where: short stacking energy: -52.579
Base-Backbone interact. energy: -0.237
local terms energy: -62.388134
where:
bonds (distance) C4'-P energy: -14.814
bonds (distance) P-C4' energy: -16.836
flat angles C4'-P-C4' energy: -12.397
flat angles P-C4'-P energy: -7.100
tors. eta vs tors. theta energy: -11.240
Dist. restrs. and SS energy: 9.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 393
Temperature: 0.900000
Total energy: -338.366418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.366418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.476500 (E_RNA)
where:
Base-Base interactions energy: -240.118
where: short stacking energy: -102.869
Base-Backbone interact. energy: -0.749
local terms energy: -97.609413
where:
bonds (distance) C4'-P energy: -20.412
bonds (distance) P-C4' energy: -20.027
flat angles C4'-P-C4' energy: -22.027
flat angles P-C4'-P energy: -12.529
tors. eta vs tors. theta energy: -22.615
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 393
Temperature: 0.964286
Total energy: -350.117048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.117048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.239991 (E_RNA)
where:
Base-Base interactions energy: -255.993
where: short stacking energy: -98.423
Base-Backbone interact. energy: 0.457
local terms energy: -94.703223
where:
bonds (distance) C4'-P energy: -13.652
bonds (distance) P-C4' energy: -19.703
flat angles C4'-P-C4' energy: -17.321
flat angles P-C4'-P energy: -17.542
tors. eta vs tors. theta energy: -26.485
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 393
Temperature: 1.028571
Total energy: -331.364724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.364724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.591753 (E_RNA)
where:
Base-Base interactions energy: -240.090
where: short stacking energy: -93.403
Base-Backbone interact. energy: -0.448
local terms energy: -91.053588
where:
bonds (distance) C4'-P energy: -15.331
bonds (distance) P-C4' energy: -15.238
flat angles C4'-P-C4' energy: -22.756
flat angles P-C4'-P energy: -11.079
tors. eta vs tors. theta energy: -26.649
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 393
Temperature: 1.092857
Total energy: -316.479000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.479000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.501281 (E_RNA)
where:
Base-Base interactions energy: -233.388
where: short stacking energy: -97.391
Base-Backbone interact. energy: -0.299
local terms energy: -82.814665
where:
bonds (distance) C4'-P energy: -20.614
bonds (distance) P-C4' energy: -19.738
flat angles C4'-P-C4' energy: -14.243
flat angles P-C4'-P energy: -9.078
tors. eta vs tors. theta energy: -19.142
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 393
Temperature: 1.157143
Total energy: -281.912834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.912834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.842628 (E_RNA)
where:
Base-Base interactions energy: -204.227
where: short stacking energy: -82.516
Base-Backbone interact. energy: -0.167
local terms energy: -85.449414
where:
bonds (distance) C4'-P energy: -15.877
bonds (distance) P-C4' energy: -14.793
flat angles C4'-P-C4' energy: -19.640
flat angles P-C4'-P energy: -10.381
tors. eta vs tors. theta energy: -24.758
Dist. restrs. and SS energy: 7.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 393
Temperature: 1.221429
Total energy: -255.132118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.132118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.269101 (E_RNA)
where:
Base-Base interactions energy: -181.036
where: short stacking energy: -64.629
Base-Backbone interact. energy: -0.108
local terms energy: -74.125518
where:
bonds (distance) C4'-P energy: -14.731
bonds (distance) P-C4' energy: -20.999
flat angles C4'-P-C4' energy: -19.047
flat angles P-C4'-P energy: -6.531
tors. eta vs tors. theta energy: -12.818
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 393
Temperature: 1.285714
Total energy: -275.761959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.761959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.906169 (E_RNA)
where:
Base-Base interactions energy: -203.564
where: short stacking energy: -82.210
Base-Backbone interact. energy: -0.594
local terms energy: -71.747484
where:
bonds (distance) C4'-P energy: -4.471
bonds (distance) P-C4' energy: -13.487
flat angles C4'-P-C4' energy: -22.048
flat angles P-C4'-P energy: -15.309
tors. eta vs tors. theta energy: -16.433
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -207.164081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.164081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.936162 (E_RNA)
where:
Base-Base interactions energy: -140.709
where: short stacking energy: -49.554
Base-Backbone interact. energy: -0.424
local terms energy: -67.803904
where:
bonds (distance) C4'-P energy: -16.297
bonds (distance) P-C4' energy: -15.310
flat angles C4'-P-C4' energy: -12.083
flat angles P-C4'-P energy: -9.682
tors. eta vs tors. theta energy: -14.431
Dist. restrs. and SS energy: 1.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 394
Temperature: 0.900000
Total energy: -356.294494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.294494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.294494 (E_RNA)
where:
Base-Base interactions energy: -257.466
where: short stacking energy: -97.780
Base-Backbone interact. energy: 0.212
local terms energy: -99.039914
where:
bonds (distance) C4'-P energy: -21.642
bonds (distance) P-C4' energy: -18.127
flat angles C4'-P-C4' energy: -19.279
flat angles P-C4'-P energy: -14.631
tors. eta vs tors. theta energy: -25.360
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 394
Temperature: 0.964286
Total energy: -325.948577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.948577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.315862 (E_RNA)
where:
Base-Base interactions energy: -227.894
where: short stacking energy: -87.606
Base-Backbone interact. energy: 0.385
local terms energy: -98.806616
where:
bonds (distance) C4'-P energy: -18.109
bonds (distance) P-C4' energy: -21.204
flat angles C4'-P-C4' energy: -18.791
flat angles P-C4'-P energy: -17.573
tors. eta vs tors. theta energy: -23.129
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 394
Temperature: 1.028571
Total energy: -316.031387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.031387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.268597 (E_RNA)
where:
Base-Base interactions energy: -223.634
where: short stacking energy: -86.636
Base-Backbone interact. energy: -0.358
local terms energy: -92.276613
where:
bonds (distance) C4'-P energy: -16.942
bonds (distance) P-C4' energy: -21.880
flat angles C4'-P-C4' energy: -19.055
flat angles P-C4'-P energy: -13.972
tors. eta vs tors. theta energy: -20.427
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 394
Temperature: 1.092857
Total energy: -321.442592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.442592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.840929 (E_RNA)
where:
Base-Base interactions energy: -231.116
where: short stacking energy: -92.949
Base-Backbone interact. energy: -0.451
local terms energy: -90.274096
where:
bonds (distance) C4'-P energy: -18.681
bonds (distance) P-C4' energy: -15.065
flat angles C4'-P-C4' energy: -20.232
flat angles P-C4'-P energy: -13.867
tors. eta vs tors. theta energy: -22.428
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 394
Temperature: 1.157143
Total energy: -268.943318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.943318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.088540 (E_RNA)
where:
Base-Base interactions energy: -183.061
where: short stacking energy: -71.101
Base-Backbone interact. energy: 0.140
local terms energy: -86.167955
where:
bonds (distance) C4'-P energy: -15.369
bonds (distance) P-C4' energy: -21.768
flat angles C4'-P-C4' energy: -21.092
flat angles P-C4'-P energy: -12.302
tors. eta vs tors. theta energy: -15.638
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 394
Temperature: 1.221429
Total energy: -266.386994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.386994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.329481 (E_RNA)
where:
Base-Base interactions energy: -192.839
where: short stacking energy: -78.411
Base-Backbone interact. energy: -1.187
local terms energy: -79.302558
where:
bonds (distance) C4'-P energy: -13.196
bonds (distance) P-C4' energy: -17.107
flat angles C4'-P-C4' energy: -15.836
flat angles P-C4'-P energy: -8.716
tors. eta vs tors. theta energy: -24.447
Dist. restrs. and SS energy: 6.942 (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: 6
=====================================
Write number: 394
Temperature: 1.285714
Total energy: -274.387486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.387486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.534037 (E_RNA)
where:
Base-Base interactions energy: -201.198
where: short stacking energy: -77.693
Base-Backbone interact. energy: 0.080
local terms energy: -73.415238
where:
bonds (distance) C4'-P energy: -15.039
bonds (distance) P-C4' energy: -15.018
flat angles C4'-P-C4' energy: -18.226
flat angles P-C4'-P energy: -13.181
tors. eta vs tors. theta energy: -11.951
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -203.551931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.551931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.158669 (E_RNA)
where:
Base-Base interactions energy: -149.773
where: short stacking energy: -53.648
Base-Backbone interact. energy: -0.507
local terms energy: -60.878349
where:
bonds (distance) C4'-P energy: -12.897
bonds (distance) P-C4' energy: -15.279
flat angles C4'-P-C4' energy: -17.517
flat angles P-C4'-P energy: -5.113
tors. eta vs tors. theta energy: -10.071
Dist. restrs. and SS energy: 7.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -355.008296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.008296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.062775 (E_RNA)
where:
Base-Base interactions energy: -252.925
where: short stacking energy: -100.798
Base-Backbone interact. energy: 1.078
local terms energy: -103.215746
where:
bonds (distance) C4'-P energy: -19.322
bonds (distance) P-C4' energy: -21.126
flat angles C4'-P-C4' energy: -21.581
flat angles P-C4'-P energy: -15.768
tors. eta vs tors. theta energy: -25.418
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 395
Temperature: 0.964286
Total energy: -322.072380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.072380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.390648 (E_RNA)
where:
Base-Base interactions energy: -225.524
where: short stacking energy: -88.361
Base-Backbone interact. energy: -0.293
local terms energy: -96.574127
where:
bonds (distance) C4'-P energy: -18.742
bonds (distance) P-C4' energy: -20.049
flat angles C4'-P-C4' energy: -22.060
flat angles P-C4'-P energy: -15.263
tors. eta vs tors. theta energy: -20.461
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 395
Temperature: 1.028571
Total energy: -314.327822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.327822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.405950 (E_RNA)
where:
Base-Base interactions energy: -222.895
where: short stacking energy: -91.200
Base-Backbone interact. energy: -0.762
local terms energy: -90.748645
where:
bonds (distance) C4'-P energy: -15.968
bonds (distance) P-C4' energy: -16.827
flat angles C4'-P-C4' energy: -20.476
flat angles P-C4'-P energy: -16.677
tors. eta vs tors. theta energy: -20.801
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 395
Temperature: 1.092857
Total energy: -312.490366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.490366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.587756 (E_RNA)
where:
Base-Base interactions energy: -224.721
where: short stacking energy: -85.947
Base-Backbone interact. energy: 1.418
local terms energy: -89.285167
where:
bonds (distance) C4'-P energy: -12.447
bonds (distance) P-C4' energy: -18.980
flat angles C4'-P-C4' energy: -21.689
flat angles P-C4'-P energy: -15.334
tors. eta vs tors. theta energy: -20.836
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 395
Temperature: 1.157143
Total energy: -268.600878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.600878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.611496 (E_RNA)
where:
Base-Base interactions energy: -183.163
where: short stacking energy: -67.689
Base-Backbone interact. energy: -0.672
local terms energy: -84.775824
where:
bonds (distance) C4'-P energy: -19.181
bonds (distance) P-C4' energy: -19.932
flat angles C4'-P-C4' energy: -18.136
flat angles P-C4'-P energy: -9.011
tors. eta vs tors. theta energy: -18.515
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 395
Temperature: 1.221429
Total energy: -283.175062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.175062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.315285 (E_RNA)
where:
Base-Base interactions energy: -205.047
where: short stacking energy: -70.354
Base-Backbone interact. energy: 0.469
local terms energy: -78.737418
where:
bonds (distance) C4'-P energy: -17.468
bonds (distance) P-C4' energy: -17.847
flat angles C4'-P-C4' energy: -16.150
flat angles P-C4'-P energy: -9.090
tors. eta vs tors. theta energy: -18.182
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 395
Temperature: 1.285714
Total energy: -249.371394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.371394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.497292 (E_RNA)
where:
Base-Base interactions energy: -185.401
where: short stacking energy: -73.350
Base-Backbone interact. energy: -0.780
local terms energy: -71.316233
where:
bonds (distance) C4'-P energy: -11.632
bonds (distance) P-C4' energy: -17.193
flat angles C4'-P-C4' energy: -16.629
flat angles P-C4'-P energy: -6.741
tors. eta vs tors. theta energy: -19.122
Dist. restrs. and SS energy: 8.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -210.772522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.772522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.189102 (E_RNA)
where:
Base-Base interactions energy: -158.697
where: short stacking energy: -60.728
Base-Backbone interact. energy: -0.931
local terms energy: -55.561238
where:
bonds (distance) C4'-P energy: -13.196
bonds (distance) P-C4' energy: -17.997
flat angles C4'-P-C4' energy: -14.613
flat angles P-C4'-P energy: -4.059
tors. eta vs tors. theta energy: -5.696
Dist. restrs. and SS energy: 4.417 (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: 7
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -327.018105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.018105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.087390 (E_RNA)
where:
Base-Base interactions energy: -225.506
where: short stacking energy: -93.030
Base-Backbone interact. energy: -0.757
local terms energy: -100.824848
where:
bonds (distance) C4'-P energy: -17.557
bonds (distance) P-C4' energy: -22.132
flat angles C4'-P-C4' energy: -24.198
flat angles P-C4'-P energy: -14.670
tors. eta vs tors. theta energy: -22.268
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 396
Temperature: 0.964286
Total energy: -338.351104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.351104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.538223 (E_RNA)
where:
Base-Base interactions energy: -237.182
where: short stacking energy: -91.852
Base-Backbone interact. energy: 0.450
local terms energy: -101.806861
where:
bonds (distance) C4'-P energy: -20.768
bonds (distance) P-C4' energy: -20.150
flat angles C4'-P-C4' energy: -19.019
flat angles P-C4'-P energy: -18.117
tors. eta vs tors. theta energy: -23.753
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 396
Temperature: 1.028571
Total energy: -330.008056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.008056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.157737 (E_RNA)
where:
Base-Base interactions energy: -230.277
where: short stacking energy: -97.402
Base-Backbone interact. energy: -0.521
local terms energy: -99.360101
where:
bonds (distance) C4'-P energy: -16.859
bonds (distance) P-C4' energy: -17.851
flat angles C4'-P-C4' energy: -21.441
flat angles P-C4'-P energy: -16.166
tors. eta vs tors. theta energy: -27.042
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 396
Temperature: 1.092857
Total energy: -306.720075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.720075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.745753 (E_RNA)
where:
Base-Base interactions energy: -221.466
where: short stacking energy: -84.994
Base-Backbone interact. energy: 0.908
local terms energy: -86.187654
where:
bonds (distance) C4'-P energy: -17.877
bonds (distance) P-C4' energy: -19.005
flat angles C4'-P-C4' energy: -21.584
flat angles P-C4'-P energy: -8.562
tors. eta vs tors. theta energy: -19.159
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 396
Temperature: 1.157143
Total energy: -305.149305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.149305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.479194 (E_RNA)
where:
Base-Base interactions energy: -220.509
where: short stacking energy: -87.586
Base-Backbone interact. energy: -0.561
local terms energy: -84.409047
where:
bonds (distance) C4'-P energy: -16.644
bonds (distance) P-C4' energy: -15.909
flat angles C4'-P-C4' energy: -18.080
flat angles P-C4'-P energy: -12.552
tors. eta vs tors. theta energy: -21.224
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 396
Temperature: 1.221429
Total energy: -269.651413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.651413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.894219 (E_RNA)
where:
Base-Base interactions energy: -199.670
where: short stacking energy: -66.741
Base-Backbone interact. energy: 1.377
local terms energy: -71.600491
where:
bonds (distance) C4'-P energy: -10.846
bonds (distance) P-C4' energy: -18.245
flat angles C4'-P-C4' energy: -15.033
flat angles P-C4'-P energy: -12.899
tors. eta vs tors. theta energy: -14.577
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 396
Temperature: 1.285714
Total energy: -274.904246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.904246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.800954 (E_RNA)
where:
Base-Base interactions energy: -208.277
where: short stacking energy: -79.446
Base-Backbone interact. energy: -0.602
local terms energy: -73.921158
where:
bonds (distance) C4'-P energy: -9.547
bonds (distance) P-C4' energy: -13.036
flat angles C4'-P-C4' energy: -18.984
flat angles P-C4'-P energy: -10.071
tors. eta vs tors. theta energy: -22.283
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: 8, replica: 3
=====================================
Write number: 396
Temperature: 1.350000
Total energy: -223.842889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.842889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.709685 (E_RNA)
where:
Base-Base interactions energy: -167.871
where: short stacking energy: -67.255
Base-Backbone interact. energy: -1.123
local terms energy: -55.715159
where:
bonds (distance) C4'-P energy: -9.054
bonds (distance) P-C4' energy: -12.899
flat angles C4'-P-C4' energy: -12.896
flat angles P-C4'-P energy: -7.884
tors. eta vs tors. theta energy: -12.982
Dist. restrs. and SS energy: 0.867 (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: 7
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -326.449059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.449059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.457473 (E_RNA)
where:
Base-Base interactions energy: -233.477
where: short stacking energy: -93.302
Base-Backbone interact. energy: -0.236
local terms energy: -92.744434
where:
bonds (distance) C4'-P energy: -19.704
bonds (distance) P-C4' energy: -14.025
flat angles C4'-P-C4' energy: -20.366
flat angles P-C4'-P energy: -14.585
tors. eta vs tors. theta energy: -24.065
Dist. restrs. and SS energy: 0.008 (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: 5
=====================================
Write number: 397
Temperature: 0.964286
Total energy: -331.954973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.954973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.212737 (E_RNA)
where:
Base-Base interactions energy: -242.389
where: short stacking energy: -95.117
Base-Backbone interact. energy: -0.285
local terms energy: -89.538744
where:
bonds (distance) C4'-P energy: -20.320
bonds (distance) P-C4' energy: -18.134
flat angles C4'-P-C4' energy: -15.507
flat angles P-C4'-P energy: -10.174
tors. eta vs tors. theta energy: -25.404
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 397
Temperature: 1.028571
Total energy: -322.375473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.375473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.641000 (E_RNA)
where:
Base-Base interactions energy: -230.236
where: short stacking energy: -87.414
Base-Backbone interact. energy: -0.450
local terms energy: -91.954567
where:
bonds (distance) C4'-P energy: -19.384
bonds (distance) P-C4' energy: -20.294
flat angles C4'-P-C4' energy: -18.351
flat angles P-C4'-P energy: -6.837
tors. eta vs tors. theta energy: -27.089
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 397
Temperature: 1.092857
Total energy: -318.595244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.595244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.680311 (E_RNA)
where:
Base-Base interactions energy: -227.554
where: short stacking energy: -86.019
Base-Backbone interact. energy: -0.592
local terms energy: -90.534807
where:
bonds (distance) C4'-P energy: -13.878
bonds (distance) P-C4' energy: -17.596
flat angles C4'-P-C4' energy: -19.711
flat angles P-C4'-P energy: -18.003
tors. eta vs tors. theta energy: -21.347
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 397
Temperature: 1.157143
Total energy: -300.385275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.385275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.936636 (E_RNA)
where:
Base-Base interactions energy: -225.528
where: short stacking energy: -85.076
Base-Backbone interact. energy: -0.155
local terms energy: -75.253136
where:
bonds (distance) C4'-P energy: -11.763
bonds (distance) P-C4' energy: -16.515
flat angles C4'-P-C4' energy: -18.897
flat angles P-C4'-P energy: -7.747
tors. eta vs tors. theta energy: -20.331
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 397
Temperature: 1.221429
Total energy: -272.438880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.438880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.929749 (E_RNA)
where:
Base-Base interactions energy: -204.841
where: short stacking energy: -82.578
Base-Backbone interact. energy: -0.103
local terms energy: -74.986361
where:
bonds (distance) C4'-P energy: -9.565
bonds (distance) P-C4' energy: -15.001
flat angles C4'-P-C4' energy: -15.462
flat angles P-C4'-P energy: -10.647
tors. eta vs tors. theta energy: -24.311
Dist. restrs. and SS energy: 7.491 (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: 2
=====================================
Write number: 397
Temperature: 1.285714
Total energy: -253.609559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.609559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.726877 (E_RNA)
where:
Base-Base interactions energy: -181.258
where: short stacking energy: -72.563
Base-Backbone interact. energy: 3.101
local terms energy: -75.569193
where:
bonds (distance) C4'-P energy: -11.862
bonds (distance) P-C4' energy: -16.574
flat angles C4'-P-C4' energy: -17.075
flat angles P-C4'-P energy: -11.875
tors. eta vs tors. theta energy: -18.183
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 397
Temperature: 1.350000
Total energy: -228.308410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.308410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.218415 (E_RNA)
where:
Base-Base interactions energy: -165.411
where: short stacking energy: -59.711
Base-Backbone interact. energy: -1.225
local terms energy: -62.582390
where:
bonds (distance) C4'-P energy: -15.589
bonds (distance) P-C4' energy: -17.544
flat angles C4'-P-C4' energy: -10.988
flat angles P-C4'-P energy: -7.603
tors. eta vs tors. theta energy: -10.858
Dist. restrs. and SS energy: 0.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -338.996241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.996241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.070690 (E_RNA)
where:
Base-Base interactions energy: -242.422
where: short stacking energy: -95.893
Base-Backbone interact. energy: -0.165
local terms energy: -96.483617
where:
bonds (distance) C4'-P energy: -20.007
bonds (distance) P-C4' energy: -19.500
flat angles C4'-P-C4' energy: -20.166
flat angles P-C4'-P energy: -11.695
tors. eta vs tors. theta energy: -25.116
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 398
Temperature: 0.964286
Total energy: -331.043412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.043412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.074975 (E_RNA)
where:
Base-Base interactions energy: -236.393
where: short stacking energy: -100.619
Base-Backbone interact. energy: -0.521
local terms energy: -94.160544
where:
bonds (distance) C4'-P energy: -18.094
bonds (distance) P-C4' energy: -15.700
flat angles C4'-P-C4' energy: -21.613
flat angles P-C4'-P energy: -13.127
tors. eta vs tors. theta energy: -25.626
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 398
Temperature: 1.028571
Total energy: -313.669979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.669979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.834239 (E_RNA)
where:
Base-Base interactions energy: -231.351
where: short stacking energy: -86.284
Base-Backbone interact. energy: -0.774
local terms energy: -81.709737
where:
bonds (distance) C4'-P energy: -16.301
bonds (distance) P-C4' energy: -15.032
flat angles C4'-P-C4' energy: -18.501
flat angles P-C4'-P energy: -11.007
tors. eta vs tors. theta energy: -20.869
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 398
Temperature: 1.092857
Total energy: -324.577635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.577635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.725777 (E_RNA)
where:
Base-Base interactions energy: -225.227
where: short stacking energy: -88.513
Base-Backbone interact. energy: -0.497
local terms energy: -99.001866
where:
bonds (distance) C4'-P energy: -19.249
bonds (distance) P-C4' energy: -21.785
flat angles C4'-P-C4' energy: -18.537
flat angles P-C4'-P energy: -15.721
tors. eta vs tors. theta energy: -23.710
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 398
Temperature: 1.157143
Total energy: -280.309895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.309895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.320126 (E_RNA)
where:
Base-Base interactions energy: -194.418
where: short stacking energy: -72.688
Base-Backbone interact. energy: -0.523
local terms energy: -90.378596
where:
bonds (distance) C4'-P energy: -18.801
bonds (distance) P-C4' energy: -19.910
flat angles C4'-P-C4' energy: -17.458
flat angles P-C4'-P energy: -14.310
tors. eta vs tors. theta energy: -19.898
Dist. restrs. and SS energy: 5.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 398
Temperature: 1.221429
Total energy: -295.660983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.660983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.660983 (E_RNA)
where:
Base-Base interactions energy: -223.305
where: short stacking energy: -85.986
Base-Backbone interact. energy: -0.449
local terms energy: -71.907065
where:
bonds (distance) C4'-P energy: -11.577
bonds (distance) P-C4' energy: -12.671
flat angles C4'-P-C4' energy: -18.174
flat angles P-C4'-P energy: -5.711
tors. eta vs tors. theta energy: -23.775
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 398
Temperature: 1.285714
Total energy: -267.476834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.476834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.545699 (E_RNA)
where:
Base-Base interactions energy: -194.021
where: short stacking energy: -67.840
Base-Backbone interact. energy: -0.097
local terms energy: -73.426799
where:
bonds (distance) C4'-P energy: -16.698
bonds (distance) P-C4' energy: -11.443
flat angles C4'-P-C4' energy: -16.933
flat angles P-C4'-P energy: -14.097
tors. eta vs tors. theta energy: -14.255
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -209.996773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.996773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.193345 (E_RNA)
where:
Base-Base interactions energy: -147.166
where: short stacking energy: -52.123
Base-Backbone interact. energy: -0.357
local terms energy: -67.671133
where:
bonds (distance) C4'-P energy: -14.288
bonds (distance) P-C4' energy: -11.642
flat angles C4'-P-C4' energy: -16.492
flat angles P-C4'-P energy: -14.763
tors. eta vs tors. theta energy: -10.487
Dist. restrs. and SS energy: 5.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -336.494370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.494370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.650032 (E_RNA)
where:
Base-Base interactions energy: -239.804
where: short stacking energy: -92.709
Base-Backbone interact. energy: -0.123
local terms energy: -96.722784
where:
bonds (distance) C4'-P energy: -22.739
bonds (distance) P-C4' energy: -14.305
flat angles C4'-P-C4' energy: -22.091
flat angles P-C4'-P energy: -16.068
tors. eta vs tors. theta energy: -21.521
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 399
Temperature: 0.964286
Total energy: -332.464414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.464414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.535490 (E_RNA)
where:
Base-Base interactions energy: -237.021
where: short stacking energy: -94.323
Base-Backbone interact. energy: -0.800
local terms energy: -94.714087
where:
bonds (distance) C4'-P energy: -19.745
bonds (distance) P-C4' energy: -19.386
flat angles C4'-P-C4' energy: -15.747
flat angles P-C4'-P energy: -13.405
tors. eta vs tors. theta energy: -26.431
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 399
Temperature: 1.028571
Total energy: -320.044249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.044249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.220535 (E_RNA)
where:
Base-Base interactions energy: -223.349
where: short stacking energy: -89.571
Base-Backbone interact. energy: -0.771
local terms energy: -96.100770
where:
bonds (distance) C4'-P energy: -19.115
bonds (distance) P-C4' energy: -20.163
flat angles C4'-P-C4' energy: -18.641
flat angles P-C4'-P energy: -16.464
tors. eta vs tors. theta energy: -21.717
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 399
Temperature: 1.092857
Total energy: -321.284533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.284533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.399415 (E_RNA)
where:
Base-Base interactions energy: -222.940
where: short stacking energy: -88.042
Base-Backbone interact. energy: -0.266
local terms energy: -98.192885
where:
bonds (distance) C4'-P energy: -19.407
bonds (distance) P-C4' energy: -20.369
flat angles C4'-P-C4' energy: -19.998
flat angles P-C4'-P energy: -16.462
tors. eta vs tors. theta energy: -21.956
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 399
Temperature: 1.157143
Total energy: -281.338238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.338238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.926225 (E_RNA)
where:
Base-Base interactions energy: -190.089
where: short stacking energy: -77.067
Base-Backbone interact. energy: -1.646
local terms energy: -96.191611
where:
bonds (distance) C4'-P energy: -19.649
bonds (distance) P-C4' energy: -19.997
flat angles C4'-P-C4' energy: -21.203
flat angles P-C4'-P energy: -14.821
tors. eta vs tors. theta energy: -20.522
Dist. restrs. and SS energy: 6.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 399
Temperature: 1.221429
Total energy: -280.750882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.750882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.896665 (E_RNA)
where:
Base-Base interactions energy: -204.069
where: short stacking energy: -75.809
Base-Backbone interact. energy: 0.622
local terms energy: -77.449797
where:
bonds (distance) C4'-P energy: -16.034
bonds (distance) P-C4' energy: -16.121
flat angles C4'-P-C4' energy: -18.664
flat angles P-C4'-P energy: -13.653
tors. eta vs tors. theta energy: -12.977
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 399
Temperature: 1.285714
Total energy: -267.068736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.068736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.155360 (E_RNA)
where:
Base-Base interactions energy: -188.862
where: short stacking energy: -79.340
Base-Backbone interact. energy: -0.596
local terms energy: -77.697512
where:
bonds (distance) C4'-P energy: -16.492
bonds (distance) P-C4' energy: -16.047
flat angles C4'-P-C4' energy: -21.953
flat angles P-C4'-P energy: -8.003
tors. eta vs tors. theta energy: -15.203
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -223.111275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.111275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.168389 (E_RNA)
where:
Base-Base interactions energy: -156.653
where: short stacking energy: -64.010
Base-Backbone interact. energy: -0.476
local terms energy: -68.039912
where:
bonds (distance) C4'-P energy: -11.708
bonds (distance) P-C4' energy: -15.015
flat angles C4'-P-C4' energy: -16.212
flat angles P-C4'-P energy: -10.591
tors. eta vs tors. theta energy: -14.513
Dist. restrs. and SS energy: 2.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -348.426371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.426371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.467047 (E_RNA)
where:
Base-Base interactions energy: -248.819
where: short stacking energy: -103.986
Base-Backbone interact. energy: -0.132
local terms energy: -99.515974
where:
bonds (distance) C4'-P energy: -19.169
bonds (distance) P-C4' energy: -22.296
flat angles C4'-P-C4' energy: -19.190
flat angles P-C4'-P energy: -13.575
tors. eta vs tors. theta energy: -25.286
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 400
Temperature: 0.964286
Total energy: -324.703615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.703615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.903734 (E_RNA)
where:
Base-Base interactions energy: -228.191
where: short stacking energy: -95.976
Base-Backbone interact. energy: -0.700
local terms energy: -96.013015
where:
bonds (distance) C4'-P energy: -19.152
bonds (distance) P-C4' energy: -19.266
flat angles C4'-P-C4' energy: -17.130
flat angles P-C4'-P energy: -14.582
tors. eta vs tors. theta energy: -25.883
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 400
Temperature: 1.028571
Total energy: -337.833150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.833150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.835714 (E_RNA)
where:
Base-Base interactions energy: -237.683
where: short stacking energy: -99.165
Base-Backbone interact. energy: -0.371
local terms energy: -99.781915
where:
bonds (distance) C4'-P energy: -18.593
bonds (distance) P-C4' energy: -20.985
flat angles C4'-P-C4' energy: -20.308
flat angles P-C4'-P energy: -14.738
tors. eta vs tors. theta energy: -25.159
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 400
Temperature: 1.092857
Total energy: -323.297668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.297668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.370999 (E_RNA)
where:
Base-Base interactions energy: -231.602
where: short stacking energy: -93.767
Base-Backbone interact. energy: -0.762
local terms energy: -91.006566
where:
bonds (distance) C4'-P energy: -17.728
bonds (distance) P-C4' energy: -19.091
flat angles C4'-P-C4' energy: -19.435
flat angles P-C4'-P energy: -11.527
tors. eta vs tors. theta energy: -23.225
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 400
Temperature: 1.157143
Total energy: -306.564450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.564450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.654092 (E_RNA)
where:
Base-Base interactions energy: -221.883
where: short stacking energy: -91.861
Base-Backbone interact. energy: -1.131
local terms energy: -83.639890
where:
bonds (distance) C4'-P energy: -18.412
bonds (distance) P-C4' energy: -17.109
flat angles C4'-P-C4' energy: -15.848
flat angles P-C4'-P energy: -11.334
tors. eta vs tors. theta energy: -20.937
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 400
Temperature: 1.221429
Total energy: -264.644898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.644898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.188437 (E_RNA)
where:
Base-Base interactions energy: -201.710
where: short stacking energy: -78.775
Base-Backbone interact. energy: -0.522
local terms energy: -71.955484
where:
bonds (distance) C4'-P energy: -19.463
bonds (distance) P-C4' energy: -10.736
flat angles C4'-P-C4' energy: -19.135
flat angles P-C4'-P energy: -4.636
tors. eta vs tors. theta energy: -17.986
Dist. restrs. and SS energy: 9.544 (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: 2
=====================================
Write number: 400
Temperature: 1.285714
Total energy: -264.778599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.778599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.778599 (E_RNA)
where:
Base-Base interactions energy: -191.624
where: short stacking energy: -74.024
Base-Backbone interact. energy: 0.824
local terms energy: -73.978178
where:
bonds (distance) C4'-P energy: -19.752
bonds (distance) P-C4' energy: -13.314
flat angles C4'-P-C4' energy: -18.748
flat angles P-C4'-P energy: -7.761
tors. eta vs tors. theta energy: -14.404
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -207.297044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.297044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.220742 (E_RNA)
where:
Base-Base interactions energy: -149.237
where: short stacking energy: -59.850
Base-Backbone interact. energy: -0.346
local terms energy: -60.637448
where:
bonds (distance) C4'-P energy: -14.805
bonds (distance) P-C4' energy: -15.163
flat angles C4'-P-C4' energy: -10.403
flat angles P-C4'-P energy: -8.364
tors. eta vs tors. theta energy: -11.903
Dist. restrs. and SS energy: 2.924 (S_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: 401
Temperature: 0.900000
Total energy: -343.789787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.789787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.872354 (E_RNA)
where:
Base-Base interactions energy: -243.584
where: short stacking energy: -98.433
Base-Backbone interact. energy: 0.284
local terms energy: -100.572866
where:
bonds (distance) C4'-P energy: -20.957
bonds (distance) P-C4' energy: -17.717
flat angles C4'-P-C4' energy: -22.146
flat angles P-C4'-P energy: -15.429
tors. eta vs tors. theta energy: -24.323
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 401
Temperature: 0.964286
Total energy: -328.839955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.839955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.915149 (E_RNA)
where:
Base-Base interactions energy: -234.034
where: short stacking energy: -92.566
Base-Backbone interact. energy: 0.700
local terms energy: -95.580721
where:
bonds (distance) C4'-P energy: -15.119
bonds (distance) P-C4' energy: -20.950
flat angles C4'-P-C4' energy: -22.523
flat angles P-C4'-P energy: -16.455
tors. eta vs tors. theta energy: -20.533
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 401
Temperature: 1.028571
Total energy: -314.496466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.496466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.573609 (E_RNA)
where:
Base-Base interactions energy: -215.027
where: short stacking energy: -85.141
Base-Backbone interact. energy: -0.331
local terms energy: -99.216235
where:
bonds (distance) C4'-P energy: -21.656
bonds (distance) P-C4' energy: -19.118
flat angles C4'-P-C4' energy: -20.213
flat angles P-C4'-P energy: -15.840
tors. eta vs tors. theta energy: -22.389
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 401
Temperature: 1.092857
Total energy: -300.225182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.225182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.412500 (E_RNA)
where:
Base-Base interactions energy: -212.663
where: short stacking energy: -85.028
Base-Backbone interact. energy: -0.422
local terms energy: -87.327561
where:
bonds (distance) C4'-P energy: -15.137
bonds (distance) P-C4' energy: -17.712
flat angles C4'-P-C4' energy: -21.662
flat angles P-C4'-P energy: -11.319
tors. eta vs tors. theta energy: -21.497
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 401
Temperature: 1.157143
Total energy: -303.497641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.497641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.570135 (E_RNA)
where:
Base-Base interactions energy: -217.580
where: short stacking energy: -87.977
Base-Backbone interact. energy: -0.405
local terms energy: -85.585055
where:
bonds (distance) C4'-P energy: -16.206
bonds (distance) P-C4' energy: -17.376
flat angles C4'-P-C4' energy: -17.879
flat angles P-C4'-P energy: -13.249
tors. eta vs tors. theta energy: -20.875
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 401
Temperature: 1.221429
Total energy: -270.092116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.092116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.284846 (E_RNA)
where:
Base-Base interactions energy: -189.445
where: short stacking energy: -70.721
Base-Backbone interact. energy: -0.552
local terms energy: -80.287815
where:
bonds (distance) C4'-P energy: -14.586
bonds (distance) P-C4' energy: -19.872
flat angles C4'-P-C4' energy: -20.175
flat angles P-C4'-P energy: -6.968
tors. eta vs tors. theta energy: -18.686
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 401
Temperature: 1.285714
Total energy: -264.218262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.218262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.145603 (E_RNA)
where:
Base-Base interactions energy: -195.102
where: short stacking energy: -80.842
Base-Backbone interact. energy: 0.000
local terms energy: -76.043482
where:
bonds (distance) C4'-P energy: -19.154
bonds (distance) P-C4' energy: -11.004
flat angles C4'-P-C4' energy: -10.268
flat angles P-C4'-P energy: -8.661
tors. eta vs tors. theta energy: -26.956
Dist. restrs. and SS energy: 6.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -213.608674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.608674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.056027 (E_RNA)
where:
Base-Base interactions energy: -147.444
where: short stacking energy: -64.227
Base-Backbone interact. energy: -0.467
local terms energy: -68.144941
where:
bonds (distance) C4'-P energy: -16.713
bonds (distance) P-C4' energy: -17.131
flat angles C4'-P-C4' energy: -10.586
flat angles P-C4'-P energy: -9.107
tors. eta vs tors. theta energy: -14.609
Dist. restrs. and SS energy: 2.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 402
Temperature: 0.900000
Total energy: -351.944086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.944086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.095800 (E_RNA)
where:
Base-Base interactions energy: -257.699
where: short stacking energy: -103.298
Base-Backbone interact. energy: 0.274
local terms energy: -94.671267
where:
bonds (distance) C4'-P energy: -15.571
bonds (distance) P-C4' energy: -20.569
flat angles C4'-P-C4' energy: -18.879
flat angles P-C4'-P energy: -13.630
tors. eta vs tors. theta energy: -26.022
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 402
Temperature: 0.964286
Total energy: -311.453327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.453327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.619975 (E_RNA)
where:
Base-Base interactions energy: -221.419
where: short stacking energy: -85.395
Base-Backbone interact. energy: -0.976
local terms energy: -89.225395
where:
bonds (distance) C4'-P energy: -18.925
bonds (distance) P-C4' energy: -20.433
flat angles C4'-P-C4' energy: -17.114
flat angles P-C4'-P energy: -12.756
tors. eta vs tors. theta energy: -19.998
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 402
Temperature: 1.028571
Total energy: -308.975309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.975309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.030495 (E_RNA)
where:
Base-Base interactions energy: -215.294
where: short stacking energy: -82.509
Base-Backbone interact. energy: -0.719
local terms energy: -93.017566
where:
bonds (distance) C4'-P energy: -17.290
bonds (distance) P-C4' energy: -20.477
flat angles C4'-P-C4' energy: -19.230
flat angles P-C4'-P energy: -15.028
tors. eta vs tors. theta energy: -20.993
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 402
Temperature: 1.092857
Total energy: -316.050808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.050808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.158062 (E_RNA)
where:
Base-Base interactions energy: -224.297
where: short stacking energy: -89.235
Base-Backbone interact. energy: -0.316
local terms energy: -91.544941
where:
bonds (distance) C4'-P energy: -16.901
bonds (distance) P-C4' energy: -19.535
flat angles C4'-P-C4' energy: -20.406
flat angles P-C4'-P energy: -13.013
tors. eta vs tors. theta energy: -21.690
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 402
Temperature: 1.157143
Total energy: -284.686697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.686697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.817437 (E_RNA)
where:
Base-Base interactions energy: -194.206
where: short stacking energy: -73.809
Base-Backbone interact. energy: 0.090
local terms energy: -90.701162
where:
bonds (distance) C4'-P energy: -21.049
bonds (distance) P-C4' energy: -15.339
flat angles C4'-P-C4' energy: -20.285
flat angles P-C4'-P energy: -12.554
tors. eta vs tors. theta energy: -21.475
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 402
Temperature: 1.221429
Total energy: -264.304639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.304639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.509300 (E_RNA)
where:
Base-Base interactions energy: -186.635
where: short stacking energy: -64.160
Base-Backbone interact. energy: -0.580
local terms energy: -77.294941
where:
bonds (distance) C4'-P energy: -16.722
bonds (distance) P-C4' energy: -19.914
flat angles C4'-P-C4' energy: -14.215
flat angles P-C4'-P energy: -12.657
tors. eta vs tors. theta energy: -13.786
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 402
Temperature: 1.285714
Total energy: -282.008261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.008261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.428717 (E_RNA)
where:
Base-Base interactions energy: -212.164
where: short stacking energy: -86.985
Base-Backbone interact. energy: -0.957
local terms energy: -76.307023
where:
bonds (distance) C4'-P energy: -11.720
bonds (distance) P-C4' energy: -13.730
flat angles C4'-P-C4' energy: -17.016
flat angles P-C4'-P energy: -6.435
tors. eta vs tors. theta energy: -27.406
Dist. restrs. and SS energy: 7.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -205.387835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.387835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.339649 (E_RNA)
where:
Base-Base interactions energy: -138.263
where: short stacking energy: -62.141
Base-Backbone interact. energy: -0.533
local terms energy: -70.543015
where:
bonds (distance) C4'-P energy: -16.449
bonds (distance) P-C4' energy: -17.403
flat angles C4'-P-C4' energy: -18.915
flat angles P-C4'-P energy: -6.126
tors. eta vs tors. theta energy: -11.650
Dist. restrs. and SS energy: 3.952 (S_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: 403
Temperature: 0.900000
Total energy: -342.574795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.574795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.610444 (E_RNA)
where:
Base-Base interactions energy: -243.387
where: short stacking energy: -97.061
Base-Backbone interact. energy: -0.049
local terms energy: -99.174048
where:
bonds (distance) C4'-P energy: -17.216
bonds (distance) P-C4' energy: -20.347
flat angles C4'-P-C4' energy: -16.946
flat angles P-C4'-P energy: -18.077
tors. eta vs tors. theta energy: -26.588
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 403
Temperature: 0.964286
Total energy: -314.621860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.621860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.734624 (E_RNA)
where:
Base-Base interactions energy: -224.177
where: short stacking energy: -81.605
Base-Backbone interact. energy: -0.790
local terms energy: -89.767112
where:
bonds (distance) C4'-P energy: -19.656
bonds (distance) P-C4' energy: -19.557
flat angles C4'-P-C4' energy: -18.767
flat angles P-C4'-P energy: -11.162
tors. eta vs tors. theta energy: -20.625
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 403
Temperature: 1.028571
Total energy: -316.235672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.235672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.520722 (E_RNA)
where:
Base-Base interactions energy: -218.498
where: short stacking energy: -90.793
Base-Backbone interact. energy: -0.402
local terms energy: -97.620904
where:
bonds (distance) C4'-P energy: -17.404
bonds (distance) P-C4' energy: -22.380
flat angles C4'-P-C4' energy: -19.650
flat angles P-C4'-P energy: -15.820
tors. eta vs tors. theta energy: -22.367
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 403
Temperature: 1.092857
Total energy: -278.159901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.159901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.313223 (E_RNA)
where:
Base-Base interactions energy: -200.662
where: short stacking energy: -73.743
Base-Backbone interact. energy: 2.663
local terms energy: -80.313678
where:
bonds (distance) C4'-P energy: -18.011
bonds (distance) P-C4' energy: -18.150
flat angles C4'-P-C4' energy: -15.814
flat angles P-C4'-P energy: -9.231
tors. eta vs tors. theta energy: -19.107
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 403
Temperature: 1.157143
Total energy: -291.852992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.852992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.904710 (E_RNA)
where:
Base-Base interactions energy: -203.961
where: short stacking energy: -71.926
Base-Backbone interact. energy: -0.583
local terms energy: -87.360817
where:
bonds (distance) C4'-P energy: -18.822
bonds (distance) P-C4' energy: -17.177
flat angles C4'-P-C4' energy: -17.743
flat angles P-C4'-P energy: -14.596
tors. eta vs tors. theta energy: -19.023
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 403
Temperature: 1.221429
Total energy: -283.472929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.472929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.459254 (E_RNA)
where:
Base-Base interactions energy: -201.445
where: short stacking energy: -87.668
Base-Backbone interact. energy: -1.362
local terms energy: -88.652496
where:
bonds (distance) C4'-P energy: -17.658
bonds (distance) P-C4' energy: -10.436
flat angles C4'-P-C4' energy: -19.002
flat angles P-C4'-P energy: -14.993
tors. eta vs tors. theta energy: -26.564
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: 7, replica: 4
=====================================
Write number: 403
Temperature: 1.285714
Total energy: -257.685504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.685504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.053482 (E_RNA)
where:
Base-Base interactions energy: -186.119
where: short stacking energy: -70.565
Base-Backbone interact. energy: 0.060
local terms energy: -71.994501
where:
bonds (distance) C4'-P energy: -13.810
bonds (distance) P-C4' energy: -17.747
flat angles C4'-P-C4' energy: -12.418
flat angles P-C4'-P energy: -9.880
tors. eta vs tors. theta energy: -18.140
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 403
Temperature: 1.350000
Total energy: -209.640499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.640499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.621144 (E_RNA)
where:
Base-Base interactions energy: -154.044
where: short stacking energy: -66.262
Base-Backbone interact. energy: 0.183
local terms energy: -62.760430
where:
bonds (distance) C4'-P energy: -4.976
bonds (distance) P-C4' energy: -20.520
flat angles C4'-P-C4' energy: -15.693
flat angles P-C4'-P energy: -8.282
tors. eta vs tors. theta energy: -13.290
Dist. restrs. and SS energy: 6.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -355.614967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.614967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.662563 (E_RNA)
where:
Base-Base interactions energy: -254.588
where: short stacking energy: -87.829
Base-Backbone interact. energy: -1.060
local terms energy: -100.014536
where:
bonds (distance) C4'-P energy: -15.944
bonds (distance) P-C4' energy: -19.261
flat angles C4'-P-C4' energy: -23.226
flat angles P-C4'-P energy: -17.463
tors. eta vs tors. theta energy: -24.121
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 404
Temperature: 0.964286
Total energy: -323.590605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.590605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.628384 (E_RNA)
where:
Base-Base interactions energy: -225.471
where: short stacking energy: -86.817
Base-Backbone interact. energy: -0.239
local terms energy: -97.918213
where:
bonds (distance) C4'-P energy: -15.240
bonds (distance) P-C4' energy: -22.488
flat angles C4'-P-C4' energy: -20.925
flat angles P-C4'-P energy: -16.665
tors. eta vs tors. theta energy: -22.600
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 404
Temperature: 1.028571
Total energy: -318.418615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.418615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.474135 (E_RNA)
where:
Base-Base interactions energy: -226.148
where: short stacking energy: -97.588
Base-Backbone interact. energy: -0.989
local terms energy: -91.337904
where:
bonds (distance) C4'-P energy: -15.658
bonds (distance) P-C4' energy: -21.326
flat angles C4'-P-C4' energy: -20.570
flat angles P-C4'-P energy: -12.835
tors. eta vs tors. theta energy: -20.949
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 404
Temperature: 1.092857
Total energy: -285.416127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.416127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.462185 (E_RNA)
where:
Base-Base interactions energy: -198.564
where: short stacking energy: -77.100
Base-Backbone interact. energy: 0.125
local terms energy: -87.023523
where:
bonds (distance) C4'-P energy: -16.330
bonds (distance) P-C4' energy: -19.076
flat angles C4'-P-C4' energy: -21.713
flat angles P-C4'-P energy: -13.341
tors. eta vs tors. theta energy: -16.563
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 404
Temperature: 1.157143
Total energy: -292.085974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.085974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.120078 (E_RNA)
where:
Base-Base interactions energy: -206.954
where: short stacking energy: -81.078
Base-Backbone interact. energy: -1.243
local terms energy: -83.922266
where:
bonds (distance) C4'-P energy: -17.844
bonds (distance) P-C4' energy: -16.309
flat angles C4'-P-C4' energy: -17.634
flat angles P-C4'-P energy: -12.434
tors. eta vs tors. theta energy: -19.702
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 404
Temperature: 1.221429
Total energy: -271.868699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.868699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.489990 (E_RNA)
where:
Base-Base interactions energy: -206.570
where: short stacking energy: -84.011
Base-Backbone interact. energy: -0.560
local terms energy: -70.359694
where:
bonds (distance) C4'-P energy: -18.585
bonds (distance) P-C4' energy: -16.452
flat angles C4'-P-C4' energy: -10.938
flat angles P-C4'-P energy: -5.915
tors. eta vs tors. theta energy: -18.470
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: 7, replica: 4
=====================================
Write number: 404
Temperature: 1.285714
Total energy: -268.552982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.552982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.670562 (E_RNA)
where:
Base-Base interactions energy: -190.433
where: short stacking energy: -65.144
Base-Backbone interact. energy: -0.593
local terms energy: -77.644372
where:
bonds (distance) C4'-P energy: -15.680
bonds (distance) P-C4' energy: -14.482
flat angles C4'-P-C4' energy: -16.878
flat angles P-C4'-P energy: -14.949
tors. eta vs tors. theta energy: -15.655
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 404
Temperature: 1.350000
Total energy: -211.982377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.982377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.623300 (E_RNA)
where:
Base-Base interactions energy: -148.815
where: short stacking energy: -68.110
Base-Backbone interact. energy: -0.665
local terms energy: -72.142509
where:
bonds (distance) C4'-P energy: -18.709
bonds (distance) P-C4' energy: -16.166
flat angles C4'-P-C4' energy: -14.703
flat angles P-C4'-P energy: -10.683
tors. eta vs tors. theta energy: -11.882
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: 1, replica: 5
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -353.454911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.454911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.509244 (E_RNA)
where:
Base-Base interactions energy: -247.871
where: short stacking energy: -94.154
Base-Backbone interact. energy: 1.260
local terms energy: -106.898681
where:
bonds (distance) C4'-P energy: -20.503
bonds (distance) P-C4' energy: -19.298
flat angles C4'-P-C4' energy: -22.942
flat angles P-C4'-P energy: -18.507
tors. eta vs tors. theta energy: -25.649
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 405
Temperature: 0.964286
Total energy: -310.627510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.627510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.766157 (E_RNA)
where:
Base-Base interactions energy: -230.163
where: short stacking energy: -92.644
Base-Backbone interact. energy: -1.030
local terms energy: -79.572946
where:
bonds (distance) C4'-P energy: -8.157
bonds (distance) P-C4' energy: -13.032
flat angles C4'-P-C4' energy: -19.680
flat angles P-C4'-P energy: -15.913
tors. eta vs tors. theta energy: -22.791
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 405
Temperature: 1.028571
Total energy: -316.600416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.600416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.096774 (E_RNA)
where:
Base-Base interactions energy: -222.167
where: short stacking energy: -86.935
Base-Backbone interact. energy: -0.339
local terms energy: -94.590374
where:
bonds (distance) C4'-P energy: -16.101
bonds (distance) P-C4' energy: -19.802
flat angles C4'-P-C4' energy: -20.665
flat angles P-C4'-P energy: -14.916
tors. eta vs tors. theta energy: -23.106
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 405
Temperature: 1.092857
Total energy: -300.869358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.869358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.943745 (E_RNA)
where:
Base-Base interactions energy: -213.038
where: short stacking energy: -82.703
Base-Backbone interact. energy: -0.173
local terms energy: -87.732528
where:
bonds (distance) C4'-P energy: -18.270
bonds (distance) P-C4' energy: -14.866
flat angles C4'-P-C4' energy: -22.626
flat angles P-C4'-P energy: -10.899
tors. eta vs tors. theta energy: -21.071
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 405
Temperature: 1.157143
Total energy: -258.846273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.846273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.206503 (E_RNA)
where:
Base-Base interactions energy: -185.120
where: short stacking energy: -68.318
Base-Backbone interact. energy: -0.030
local terms energy: -74.057199
where:
bonds (distance) C4'-P energy: -18.780
bonds (distance) P-C4' energy: -15.255
flat angles C4'-P-C4' energy: -13.115
flat angles P-C4'-P energy: -8.303
tors. eta vs tors. theta energy: -18.605
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 405
Temperature: 1.221429
Total energy: -288.523845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.523845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.869880 (E_RNA)
where:
Base-Base interactions energy: -204.449
where: short stacking energy: -70.592
Base-Backbone interact. energy: -0.449
local terms energy: -83.972160
where:
bonds (distance) C4'-P energy: -15.342
bonds (distance) P-C4' energy: -21.246
flat angles C4'-P-C4' energy: -15.213
flat angles P-C4'-P energy: -14.184
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 405
Temperature: 1.285714
Total energy: -257.893422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.893422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.362037 (E_RNA)
where:
Base-Base interactions energy: -182.106
where: short stacking energy: -68.309
Base-Backbone interact. energy: -0.719
local terms energy: -80.537063
where:
bonds (distance) C4'-P energy: -16.127
bonds (distance) P-C4' energy: -16.716
flat angles C4'-P-C4' energy: -13.187
flat angles P-C4'-P energy: -10.907
tors. eta vs tors. theta energy: -23.600
Dist. restrs. and SS energy: 5.469 (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: 3
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -205.551243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.551243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.109706 (E_RNA)
where:
Base-Base interactions energy: -141.584
where: short stacking energy: -68.474
Base-Backbone interact. energy: -2.051
local terms energy: -72.474608
where:
bonds (distance) C4'-P energy: -17.754
bonds (distance) P-C4' energy: -15.913
flat angles C4'-P-C4' energy: -14.785
flat angles P-C4'-P energy: -12.924
tors. eta vs tors. theta energy: -11.099
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: 1, replica: 5
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -356.062642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.062642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.120616 (E_RNA)
where:
Base-Base interactions energy: -257.614
where: short stacking energy: -99.580
Base-Backbone interact. energy: -0.338
local terms energy: -98.168440
where:
bonds (distance) C4'-P energy: -15.060
bonds (distance) P-C4' energy: -21.397
flat angles C4'-P-C4' energy: -22.234
flat angles P-C4'-P energy: -14.089
tors. eta vs tors. theta energy: -25.389
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 406
Temperature: 0.964286
Total energy: -328.150916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.150916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.385283 (E_RNA)
where:
Base-Base interactions energy: -234.643
where: short stacking energy: -91.780
Base-Backbone interact. energy: -0.709
local terms energy: -93.033769
where:
bonds (distance) C4'-P energy: -19.815
bonds (distance) P-C4' energy: -24.249
flat angles C4'-P-C4' energy: -16.513
flat angles P-C4'-P energy: -12.232
tors. eta vs tors. theta energy: -20.225
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 406
Temperature: 1.028571
Total energy: -316.409056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.409056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.450180 (E_RNA)
where:
Base-Base interactions energy: -226.544
where: short stacking energy: -92.662
Base-Backbone interact. energy: -0.222
local terms energy: -89.684622
where:
bonds (distance) C4'-P energy: -14.104
bonds (distance) P-C4' energy: -19.207
flat angles C4'-P-C4' energy: -19.060
flat angles P-C4'-P energy: -15.866
tors. eta vs tors. theta energy: -21.448
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 406
Temperature: 1.092857
Total energy: -296.589789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.589789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.625043 (E_RNA)
where:
Base-Base interactions energy: -218.841
where: short stacking energy: -84.447
Base-Backbone interact. energy: -1.345
local terms energy: -76.438913
where:
bonds (distance) C4'-P energy: -13.794
bonds (distance) P-C4' energy: -17.219
flat angles C4'-P-C4' energy: -21.131
flat angles P-C4'-P energy: -5.320
tors. eta vs tors. theta energy: -18.975
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 406
Temperature: 1.157143
Total energy: -287.330156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.330156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.392810 (E_RNA)
where:
Base-Base interactions energy: -199.772
where: short stacking energy: -72.418
Base-Backbone interact. energy: -0.418
local terms energy: -87.202870
where:
bonds (distance) C4'-P energy: -19.427
bonds (distance) P-C4' energy: -19.446
flat angles C4'-P-C4' energy: -18.087
flat angles P-C4'-P energy: -12.958
tors. eta vs tors. theta energy: -17.285
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 406
Temperature: 1.221429
Total energy: -265.950137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.950137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.207786 (E_RNA)
where:
Base-Base interactions energy: -195.678
where: short stacking energy: -79.865
Base-Backbone interact. energy: 0.038
local terms energy: -70.567921
where:
bonds (distance) C4'-P energy: -13.803
bonds (distance) P-C4' energy: -11.490
flat angles C4'-P-C4' energy: -17.021
flat angles P-C4'-P energy: -12.465
tors. eta vs tors. theta energy: -15.789
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 406
Temperature: 1.285714
Total energy: -250.603479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.603479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.614201 (E_RNA)
where:
Base-Base interactions energy: -188.216
where: short stacking energy: -75.747
Base-Backbone interact. energy: -0.426
local terms energy: -68.971654
where:
bonds (distance) C4'-P energy: -9.533
bonds (distance) P-C4' energy: -15.071
flat angles C4'-P-C4' energy: -12.933
flat angles P-C4'-P energy: -11.286
tors. eta vs tors. theta energy: -20.148
Dist. restrs. and SS energy: 7.011 (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: 3
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -204.538627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.538627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.608644 (E_RNA)
where:
Base-Base interactions energy: -143.078
where: short stacking energy: -48.845
Base-Backbone interact. energy: 0.628
local terms energy: -65.158617
where:
bonds (distance) C4'-P energy: -21.293
bonds (distance) P-C4' energy: -9.612
flat angles C4'-P-C4' energy: -13.368
flat angles P-C4'-P energy: -10.361
tors. eta vs tors. theta energy: -10.524
Dist. restrs. and SS energy: 3.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -357.089922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.089922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.091639 (E_RNA)
where:
Base-Base interactions energy: -259.717
where: short stacking energy: -104.841
Base-Backbone interact. energy: -0.125
local terms energy: -97.249214
where:
bonds (distance) C4'-P energy: -16.314
bonds (distance) P-C4' energy: -18.368
flat angles C4'-P-C4' energy: -19.364
flat angles P-C4'-P energy: -16.590
tors. eta vs tors. theta energy: -26.614
Dist. restrs. and SS energy: 0.002 (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: 7
=====================================
Write number: 407
Temperature: 0.964286
Total energy: -321.374503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.374503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.594540 (E_RNA)
where:
Base-Base interactions energy: -225.758
where: short stacking energy: -91.227
Base-Backbone interact. energy: 1.125
local terms energy: -96.961064
where:
bonds (distance) C4'-P energy: -22.569
bonds (distance) P-C4' energy: -18.466
flat angles C4'-P-C4' energy: -19.699
flat angles P-C4'-P energy: -11.836
tors. eta vs tors. theta energy: -24.390
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 407
Temperature: 1.028571
Total energy: -307.561933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.561933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.821290 (E_RNA)
where:
Base-Base interactions energy: -214.459
where: short stacking energy: -86.638
Base-Backbone interact. energy: -0.150
local terms energy: -93.212685
where:
bonds (distance) C4'-P energy: -17.112
bonds (distance) P-C4' energy: -21.549
flat angles C4'-P-C4' energy: -20.368
flat angles P-C4'-P energy: -14.227
tors. eta vs tors. theta energy: -19.957
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 407
Temperature: 1.092857
Total energy: -294.008947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.008947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.210604 (E_RNA)
where:
Base-Base interactions energy: -218.156
where: short stacking energy: -75.452
Base-Backbone interact. energy: -1.390
local terms energy: -74.664734
where:
bonds (distance) C4'-P energy: -17.095
bonds (distance) P-C4' energy: -16.395
flat angles C4'-P-C4' energy: -18.802
flat angles P-C4'-P energy: -2.483
tors. eta vs tors. theta energy: -19.889
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 407
Temperature: 1.157143
Total energy: -284.342918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.342918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.454989 (E_RNA)
where:
Base-Base interactions energy: -208.280
where: short stacking energy: -71.270
Base-Backbone interact. energy: -0.135
local terms energy: -76.039233
where:
bonds (distance) C4'-P energy: -14.195
bonds (distance) P-C4' energy: -17.498
flat angles C4'-P-C4' energy: -13.323
flat angles P-C4'-P energy: -12.765
tors. eta vs tors. theta energy: -18.258
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 407
Temperature: 1.221429
Total energy: -275.025061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.025061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.114596 (E_RNA)
where:
Base-Base interactions energy: -191.819
where: short stacking energy: -69.501
Base-Backbone interact. energy: 0.574
local terms energy: -83.869144
where:
bonds (distance) C4'-P energy: -12.612
bonds (distance) P-C4' energy: -20.087
flat angles C4'-P-C4' energy: -24.901
flat angles P-C4'-P energy: -9.558
tors. eta vs tors. theta energy: -16.711
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 407
Temperature: 1.285714
Total energy: -252.239885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.239885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.918946 (E_RNA)
where:
Base-Base interactions energy: -187.620
where: short stacking energy: -75.375
Base-Backbone interact. energy: -0.148
local terms energy: -74.150413
where:
bonds (distance) C4'-P energy: -16.385
bonds (distance) P-C4' energy: -14.187
flat angles C4'-P-C4' energy: -15.039
flat angles P-C4'-P energy: -10.588
tors. eta vs tors. theta energy: -17.951
Dist. restrs. and SS energy: 9.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -207.630623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.630623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.923303 (E_RNA)
where:
Base-Base interactions energy: -142.239
where: short stacking energy: -56.149
Base-Backbone interact. energy: -0.115
local terms energy: -66.569816
where:
bonds (distance) C4'-P energy: -16.126
bonds (distance) P-C4' energy: -15.438
flat angles C4'-P-C4' energy: -17.291
flat angles P-C4'-P energy: -7.269
tors. eta vs tors. theta energy: -10.446
Dist. restrs. and SS energy: 1.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -343.605645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.605645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.643293 (E_RNA)
where:
Base-Base interactions energy: -246.426
where: short stacking energy: -94.574
Base-Backbone interact. energy: -0.970
local terms energy: -96.247810
where:
bonds (distance) C4'-P energy: -15.405
bonds (distance) P-C4' energy: -17.857
flat angles C4'-P-C4' energy: -19.546
flat angles P-C4'-P energy: -16.367
tors. eta vs tors. theta energy: -27.072
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 408
Temperature: 0.964286
Total energy: -328.621031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.621031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.739892 (E_RNA)
where:
Base-Base interactions energy: -235.689
where: short stacking energy: -93.763
Base-Backbone interact. energy: -0.436
local terms energy: -92.614816
where:
bonds (distance) C4'-P energy: -16.494
bonds (distance) P-C4' energy: -16.850
flat angles C4'-P-C4' energy: -20.363
flat angles P-C4'-P energy: -15.271
tors. eta vs tors. theta energy: -23.638
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 408
Temperature: 1.028571
Total energy: -326.871747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.871747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.933827 (E_RNA)
where:
Base-Base interactions energy: -231.156
where: short stacking energy: -97.871
Base-Backbone interact. energy: -0.409
local terms energy: -95.369048
where:
bonds (distance) C4'-P energy: -14.190
bonds (distance) P-C4' energy: -17.284
flat angles C4'-P-C4' energy: -24.339
flat angles P-C4'-P energy: -18.330
tors. eta vs tors. theta energy: -21.225
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 408
Temperature: 1.092857
Total energy: -306.629006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.629006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.640594 (E_RNA)
where:
Base-Base interactions energy: -213.312
where: short stacking energy: -83.995
Base-Backbone interact. energy: -0.059
local terms energy: -93.269308
where:
bonds (distance) C4'-P energy: -17.153
bonds (distance) P-C4' energy: -19.424
flat angles C4'-P-C4' energy: -21.994
flat angles P-C4'-P energy: -12.779
tors. eta vs tors. theta energy: -21.919
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 408
Temperature: 1.157143
Total energy: -293.271738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.271738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.336888 (E_RNA)
where:
Base-Base interactions energy: -216.032
where: short stacking energy: -85.664
Base-Backbone interact. energy: -0.197
local terms energy: -77.107208
where:
bonds (distance) C4'-P energy: -11.149
bonds (distance) P-C4' energy: -20.384
flat angles C4'-P-C4' energy: -14.109
flat angles P-C4'-P energy: -11.182
tors. eta vs tors. theta energy: -20.283
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 408
Temperature: 1.221429
Total energy: -277.030096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.030096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.030096 (E_RNA)
where:
Base-Base interactions energy: -200.745
where: short stacking energy: -73.785
Base-Backbone interact. energy: 2.705
local terms energy: -78.989517
where:
bonds (distance) C4'-P energy: -18.750
bonds (distance) P-C4' energy: -13.774
flat angles C4'-P-C4' energy: -18.093
flat angles P-C4'-P energy: -9.759
tors. eta vs tors. theta energy: -18.613
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 408
Temperature: 1.285714
Total energy: -250.319014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.319014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.715134 (E_RNA)
where:
Base-Base interactions energy: -180.835
where: short stacking energy: -66.279
Base-Backbone interact. energy: -0.038
local terms energy: -80.842443
where:
bonds (distance) C4'-P energy: -16.176
bonds (distance) P-C4' energy: -22.426
flat angles C4'-P-C4' energy: -12.417
flat angles P-C4'-P energy: -11.328
tors. eta vs tors. theta energy: -18.495
Dist. restrs. and SS energy: 11.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -202.889377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.889377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.768463 (E_RNA)
where:
Base-Base interactions energy: -145.975
where: short stacking energy: -52.657
Base-Backbone interact. energy: 0.055
local terms energy: -65.848501
where:
bonds (distance) C4'-P energy: -12.679
bonds (distance) P-C4' energy: -17.219
flat angles C4'-P-C4' energy: -13.793
flat angles P-C4'-P energy: -9.506
tors. eta vs tors. theta energy: -12.650
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: 1, replica: 5
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -352.456322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.456322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.552999 (E_RNA)
where:
Base-Base interactions energy: -255.280
where: short stacking energy: -103.454
Base-Backbone interact. energy: -0.119
local terms energy: -97.153963
where:
bonds (distance) C4'-P energy: -18.383
bonds (distance) P-C4' energy: -21.464
flat angles C4'-P-C4' energy: -21.592
flat angles P-C4'-P energy: -12.199
tors. eta vs tors. theta energy: -23.516
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 409
Temperature: 0.964286
Total energy: -328.565771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.565771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.659603 (E_RNA)
where:
Base-Base interactions energy: -223.896
where: short stacking energy: -90.724
Base-Backbone interact. energy: -0.536
local terms energy: -104.228020
where:
bonds (distance) C4'-P energy: -22.622
bonds (distance) P-C4' energy: -17.752
flat angles C4'-P-C4' energy: -22.179
flat angles P-C4'-P energy: -14.823
tors. eta vs tors. theta energy: -26.852
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 409
Temperature: 1.028571
Total energy: -305.498765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.498765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.535394 (E_RNA)
where:
Base-Base interactions energy: -218.419
where: short stacking energy: -83.580
Base-Backbone interact. energy: -1.036
local terms energy: -86.080442
where:
bonds (distance) C4'-P energy: -16.156
bonds (distance) P-C4' energy: -17.388
flat angles C4'-P-C4' energy: -16.464
flat angles P-C4'-P energy: -14.750
tors. eta vs tors. theta energy: -21.322
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 409
Temperature: 1.092857
Total energy: -304.813380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.813380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.820672 (E_RNA)
where:
Base-Base interactions energy: -218.757
where: short stacking energy: -82.787
Base-Backbone interact. energy: 0.812
local terms energy: -86.875464
where:
bonds (distance) C4'-P energy: -16.068
bonds (distance) P-C4' energy: -18.048
flat angles C4'-P-C4' energy: -15.491
flat angles P-C4'-P energy: -14.553
tors. eta vs tors. theta energy: -22.715
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 409
Temperature: 1.157143
Total energy: -293.992061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.992061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.145600 (E_RNA)
where:
Base-Base interactions energy: -209.051
where: short stacking energy: -75.792
Base-Backbone interact. energy: -0.469
local terms energy: -84.625434
where:
bonds (distance) C4'-P energy: -16.062
bonds (distance) P-C4' energy: -19.203
flat angles C4'-P-C4' energy: -20.312
flat angles P-C4'-P energy: -8.873
tors. eta vs tors. theta energy: -20.175
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 409
Temperature: 1.221429
Total energy: -274.003912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.003912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.138869 (E_RNA)
where:
Base-Base interactions energy: -186.310
where: short stacking energy: -72.283
Base-Backbone interact. energy: -0.263
local terms energy: -87.566309
where:
bonds (distance) C4'-P energy: -17.305
bonds (distance) P-C4' energy: -19.386
flat angles C4'-P-C4' energy: -19.155
flat angles P-C4'-P energy: -14.368
tors. eta vs tors. theta energy: -17.352
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 409
Temperature: 1.285714
Total energy: -254.733112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.733112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.238940 (E_RNA)
where:
Base-Base interactions energy: -191.341
where: short stacking energy: -63.847
Base-Backbone interact. energy: 2.463
local terms energy: -71.360980
where:
bonds (distance) C4'-P energy: -11.892
bonds (distance) P-C4' energy: -11.346
flat angles C4'-P-C4' energy: -19.518
flat angles P-C4'-P energy: -7.447
tors. eta vs tors. theta energy: -21.159
Dist. restrs. and SS energy: 5.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -220.697916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.697916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.500885 (E_RNA)
where:
Base-Base interactions energy: -156.310
where: short stacking energy: -64.530
Base-Backbone interact. energy: -0.793
local terms energy: -71.397663
where:
bonds (distance) C4'-P energy: -15.667
bonds (distance) P-C4' energy: -13.775
flat angles C4'-P-C4' energy: -15.966
flat angles P-C4'-P energy: -12.308
tors. eta vs tors. theta energy: -13.682
Dist. restrs. and SS energy: 7.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 410
Temperature: 0.900000
Total energy: -354.628403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.628403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.656978 (E_RNA)
where:
Base-Base interactions energy: -254.617
where: short stacking energy: -99.783
Base-Backbone interact. energy: -0.254
local terms energy: -99.785706
where:
bonds (distance) C4'-P energy: -21.948
bonds (distance) P-C4' energy: -17.612
flat angles C4'-P-C4' energy: -19.526
flat angles P-C4'-P energy: -17.277
tors. eta vs tors. theta energy: -23.423
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 410
Temperature: 0.964286
Total energy: -328.037538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.037538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.079462 (E_RNA)
where:
Base-Base interactions energy: -239.117
where: short stacking energy: -96.802
Base-Backbone interact. energy: -0.001
local terms energy: -88.961765
where:
bonds (distance) C4'-P energy: -13.455
bonds (distance) P-C4' energy: -18.171
flat angles C4'-P-C4' energy: -19.824
flat angles P-C4'-P energy: -12.612
tors. eta vs tors. theta energy: -24.900
Dist. restrs. and SS energy: 0.042 (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: 6
=====================================
Write number: 410
Temperature: 1.028571
Total energy: -314.250579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.250579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.637314 (E_RNA)
where:
Base-Base interactions energy: -215.663
where: short stacking energy: -82.399
Base-Backbone interact. energy: -0.526
local terms energy: -98.448154
where:
bonds (distance) C4'-P energy: -20.598
bonds (distance) P-C4' energy: -19.015
flat angles C4'-P-C4' energy: -19.738
flat angles P-C4'-P energy: -13.363
tors. eta vs tors. theta energy: -25.733
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 410
Temperature: 1.092857
Total energy: -310.926513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.926513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.778427 (E_RNA)
where:
Base-Base interactions energy: -224.967
where: short stacking energy: -98.573
Base-Backbone interact. energy: -0.317
local terms energy: -86.494199
where:
bonds (distance) C4'-P energy: -19.481
bonds (distance) P-C4' energy: -15.733
flat angles C4'-P-C4' energy: -11.037
flat angles P-C4'-P energy: -18.299
tors. eta vs tors. theta energy: -21.945
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 410
Temperature: 1.157143
Total energy: -298.363211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.363211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.385075 (E_RNA)
where:
Base-Base interactions energy: -217.486
where: short stacking energy: -79.638
Base-Backbone interact. energy: -0.259
local terms energy: -80.639520
where:
bonds (distance) C4'-P energy: -14.527
bonds (distance) P-C4' energy: -19.433
flat angles C4'-P-C4' energy: -18.101
flat angles P-C4'-P energy: -9.415
tors. eta vs tors. theta energy: -19.164
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 410
Temperature: 1.221429
Total energy: -266.366076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.366076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.366076 (E_RNA)
where:
Base-Base interactions energy: -190.764
where: short stacking energy: -70.088
Base-Backbone interact. energy: 3.610
local terms energy: -79.211846
where:
bonds (distance) C4'-P energy: -18.465
bonds (distance) P-C4' energy: -16.172
flat angles C4'-P-C4' energy: -18.035
flat angles P-C4'-P energy: -13.379
tors. eta vs tors. theta energy: -13.160
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 410
Temperature: 1.285714
Total energy: -257.738884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.738884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.584571 (E_RNA)
where:
Base-Base interactions energy: -187.923
where: short stacking energy: -71.625
Base-Backbone interact. energy: -0.513
local terms energy: -75.148697
where:
bonds (distance) C4'-P energy: -19.451
bonds (distance) P-C4' energy: -16.911
flat angles C4'-P-C4' energy: -18.128
flat angles P-C4'-P energy: -3.677
tors. eta vs tors. theta energy: -16.981
Dist. restrs. and SS energy: 5.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -186.882347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.882347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.085425 (E_RNA)
where:
Base-Base interactions energy: -139.886
where: short stacking energy: -58.011
Base-Backbone interact. energy: 0.608
local terms energy: -56.807229
where:
bonds (distance) C4'-P energy: -10.327
bonds (distance) P-C4' energy: -18.397
flat angles C4'-P-C4' energy: -11.963
flat angles P-C4'-P energy: -4.474
tors. eta vs tors. theta energy: -11.646
Dist. restrs. and SS energy: 9.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 411
Temperature: 0.900000
Total energy: -353.325927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.325927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.435445 (E_RNA)
where:
Base-Base interactions energy: -250.140
where: short stacking energy: -98.500
Base-Backbone interact. energy: -0.513
local terms energy: -102.782084
where:
bonds (distance) C4'-P energy: -18.011
bonds (distance) P-C4' energy: -21.803
flat angles C4'-P-C4' energy: -22.426
flat angles P-C4'-P energy: -16.104
tors. eta vs tors. theta energy: -24.440
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 411
Temperature: 0.964286
Total energy: -327.916777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.916777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.160510 (E_RNA)
where:
Base-Base interactions energy: -235.302
where: short stacking energy: -101.169
Base-Backbone interact. energy: -1.153
local terms energy: -91.705666
where:
bonds (distance) C4'-P energy: -18.568
bonds (distance) P-C4' energy: -20.989
flat angles C4'-P-C4' energy: -15.679
flat angles P-C4'-P energy: -10.169
tors. eta vs tors. theta energy: -26.300
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 411
Temperature: 1.028571
Total energy: -333.749300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.749300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.760690 (E_RNA)
where:
Base-Base interactions energy: -235.030
where: short stacking energy: -95.420
Base-Backbone interact. energy: -0.416
local terms energy: -98.315575
where:
bonds (distance) C4'-P energy: -18.117
bonds (distance) P-C4' energy: -22.197
flat angles C4'-P-C4' energy: -18.034
flat angles P-C4'-P energy: -13.480
tors. eta vs tors. theta energy: -26.487
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 411
Temperature: 1.092857
Total energy: -303.564271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.564271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.684390 (E_RNA)
where:
Base-Base interactions energy: -229.860
where: short stacking energy: -85.647
Base-Backbone interact. energy: -0.070
local terms energy: -73.754771
where:
bonds (distance) C4'-P energy: -7.767
bonds (distance) P-C4' energy: -11.265
flat angles C4'-P-C4' energy: -18.245
flat angles P-C4'-P energy: -14.787
tors. eta vs tors. theta energy: -21.691
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 411
Temperature: 1.157143
Total energy: -290.865883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.865883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.065130 (E_RNA)
where:
Base-Base interactions energy: -204.474
where: short stacking energy: -79.075
Base-Backbone interact. energy: 0.128
local terms energy: -86.718592
where:
bonds (distance) C4'-P energy: -17.323
bonds (distance) P-C4' energy: -15.980
flat angles C4'-P-C4' energy: -20.268
flat angles P-C4'-P energy: -15.434
tors. eta vs tors. theta energy: -17.714
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 411
Temperature: 1.221429
Total energy: -282.597524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.597524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.768108 (E_RNA)
where:
Base-Base interactions energy: -217.012
where: short stacking energy: -87.204
Base-Backbone interact. energy: -1.146
local terms energy: -73.609699
where:
bonds (distance) C4'-P energy: -4.573
bonds (distance) P-C4' energy: -14.649
flat angles C4'-P-C4' energy: -16.536
flat angles P-C4'-P energy: -13.818
tors. eta vs tors. theta energy: -24.035
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: 7, replica: 2
=====================================
Write number: 411
Temperature: 1.285714
Total energy: -259.633427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.633427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.633427 (E_RNA)
where:
Base-Base interactions energy: -185.266
where: short stacking energy: -64.558
Base-Backbone interact. energy: 2.461
local terms energy: -76.828556
where:
bonds (distance) C4'-P energy: -17.170
bonds (distance) P-C4' energy: -19.245
flat angles C4'-P-C4' energy: -15.378
flat angles P-C4'-P energy: -14.925
tors. eta vs tors. theta energy: -10.111
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -207.825668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.825668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.735702 (E_RNA)
where:
Base-Base interactions energy: -139.578
where: short stacking energy: -52.246
Base-Backbone interact. energy: -0.172
local terms energy: -69.985014
where:
bonds (distance) C4'-P energy: -18.448
bonds (distance) P-C4' energy: -16.618
flat angles C4'-P-C4' energy: -11.956
flat angles P-C4'-P energy: -11.668
tors. eta vs tors. theta energy: -11.295
Dist. restrs. and SS energy: 1.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -341.710927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.710927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.016068 (E_RNA)
where:
Base-Base interactions energy: -245.810
where: short stacking energy: -98.947
Base-Backbone interact. energy: -0.021
local terms energy: -96.185600
where:
bonds (distance) C4'-P energy: -17.396
bonds (distance) P-C4' energy: -23.895
flat angles C4'-P-C4' energy: -18.414
flat angles P-C4'-P energy: -11.836
tors. eta vs tors. theta energy: -24.645
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 412
Temperature: 0.964286
Total energy: -342.387893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.387893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.481264 (E_RNA)
where:
Base-Base interactions energy: -242.201
where: short stacking energy: -97.164
Base-Backbone interact. energy: 0.006
local terms energy: -100.286504
where:
bonds (distance) C4'-P energy: -18.129
bonds (distance) P-C4' energy: -20.837
flat angles C4'-P-C4' energy: -21.023
flat angles P-C4'-P energy: -16.364
tors. eta vs tors. theta energy: -23.933
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 412
Temperature: 1.028571
Total energy: -320.066635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.066635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.233702 (E_RNA)
where:
Base-Base interactions energy: -222.984
where: short stacking energy: -91.726
Base-Backbone interact. energy: -0.313
local terms energy: -96.936148
where:
bonds (distance) C4'-P energy: -18.920
bonds (distance) P-C4' energy: -19.731
flat angles C4'-P-C4' energy: -20.558
flat angles P-C4'-P energy: -16.710
tors. eta vs tors. theta energy: -21.017
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 412
Temperature: 1.092857
Total energy: -322.983643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.983643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.003973 (E_RNA)
where:
Base-Base interactions energy: -230.531
where: short stacking energy: -92.415
Base-Backbone interact. energy: -0.660
local terms energy: -91.813505
where:
bonds (distance) C4'-P energy: -15.468
bonds (distance) P-C4' energy: -17.002
flat angles C4'-P-C4' energy: -17.203
flat angles P-C4'-P energy: -14.912
tors. eta vs tors. theta energy: -27.228
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 412
Temperature: 1.157143
Total energy: -307.847375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.847375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.032793 (E_RNA)
where:
Base-Base interactions energy: -219.410
where: short stacking energy: -94.072
Base-Backbone interact. energy: -0.918
local terms energy: -87.704579
where:
bonds (distance) C4'-P energy: -15.804
bonds (distance) P-C4' energy: -18.732
flat angles C4'-P-C4' energy: -20.219
flat angles P-C4'-P energy: -11.805
tors. eta vs tors. theta energy: -21.145
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 412
Temperature: 1.221429
Total energy: -271.317754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.317754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.084528 (E_RNA)
where:
Base-Base interactions energy: -194.331
where: short stacking energy: -84.713
Base-Backbone interact. energy: -0.283
local terms energy: -84.470354
where:
bonds (distance) C4'-P energy: -19.493
bonds (distance) P-C4' energy: -16.864
flat angles C4'-P-C4' energy: -12.691
flat angles P-C4'-P energy: -9.736
tors. eta vs tors. theta energy: -25.686
Dist. restrs. and SS energy: 7.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 412
Temperature: 1.285714
Total energy: -240.273059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.273059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.284236 (E_RNA)
where:
Base-Base interactions energy: -174.709
where: short stacking energy: -58.904
Base-Backbone interact. energy: 1.018
local terms energy: -66.593267
where:
bonds (distance) C4'-P energy: -12.786
bonds (distance) P-C4' energy: -21.138
flat angles C4'-P-C4' energy: -14.537
flat angles P-C4'-P energy: -6.978
tors. eta vs tors. theta energy: -11.155
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -206.638994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.638994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.078945 (E_RNA)
where:
Base-Base interactions energy: -136.724
where: short stacking energy: -68.446
Base-Backbone interact. energy: -0.177
local terms energy: -76.178014
where:
bonds (distance) C4'-P energy: -8.656
bonds (distance) P-C4' energy: -21.408
flat angles C4'-P-C4' energy: -19.691
flat angles P-C4'-P energy: -8.384
tors. eta vs tors. theta energy: -18.039
Dist. restrs. and SS energy: 6.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -323.614583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.614583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.666080 (E_RNA)
where:
Base-Base interactions energy: -226.152
where: short stacking energy: -85.689
Base-Backbone interact. energy: -0.594
local terms energy: -96.920175
where:
bonds (distance) C4'-P energy: -21.001
bonds (distance) P-C4' energy: -22.194
flat angles C4'-P-C4' energy: -21.118
flat angles P-C4'-P energy: -12.503
tors. eta vs tors. theta energy: -20.105
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 413
Temperature: 0.964286
Total energy: -345.188467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.188467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.435332 (E_RNA)
where:
Base-Base interactions energy: -246.358
where: short stacking energy: -101.326
Base-Backbone interact. energy: 1.948
local terms energy: -101.025007
where:
bonds (distance) C4'-P energy: -19.079
bonds (distance) P-C4' energy: -21.171
flat angles C4'-P-C4' energy: -21.699
flat angles P-C4'-P energy: -15.910
tors. eta vs tors. theta energy: -23.166
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 413
Temperature: 1.028571
Total energy: -320.070450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.070450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.094229 (E_RNA)
where:
Base-Base interactions energy: -229.110
where: short stacking energy: -93.417
Base-Backbone interact. energy: -0.467
local terms energy: -90.516653
where:
bonds (distance) C4'-P energy: -14.769
bonds (distance) P-C4' energy: -18.919
flat angles C4'-P-C4' energy: -19.691
flat angles P-C4'-P energy: -14.572
tors. eta vs tors. theta energy: -22.565
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 413
Temperature: 1.092857
Total energy: -303.847984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.847984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.905137 (E_RNA)
where:
Base-Base interactions energy: -213.613
where: short stacking energy: -85.090
Base-Backbone interact. energy: -0.804
local terms energy: -89.487959
where:
bonds (distance) C4'-P energy: -20.047
bonds (distance) P-C4' energy: -18.237
flat angles C4'-P-C4' energy: -21.527
flat angles P-C4'-P energy: -12.201
tors. eta vs tors. theta energy: -17.477
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 413
Temperature: 1.157143
Total energy: -308.479573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.479573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.746618 (E_RNA)
where:
Base-Base interactions energy: -224.477
where: short stacking energy: -89.665
Base-Backbone interact. energy: -1.145
local terms energy: -83.124068
where:
bonds (distance) C4'-P energy: -14.693
bonds (distance) P-C4' energy: -16.121
flat angles C4'-P-C4' energy: -16.440
flat angles P-C4'-P energy: -10.370
tors. eta vs tors. theta energy: -25.501
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 413
Temperature: 1.221429
Total energy: -249.946166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.946166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.565576 (E_RNA)
where:
Base-Base interactions energy: -179.422
where: short stacking energy: -68.091
Base-Backbone interact. energy: 2.194
local terms energy: -73.338220
where:
bonds (distance) C4'-P energy: -12.519
bonds (distance) P-C4' energy: -17.598
flat angles C4'-P-C4' energy: -20.862
flat angles P-C4'-P energy: -9.872
tors. eta vs tors. theta energy: -12.488
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 413
Temperature: 1.285714
Total energy: -280.176273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.176273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.236175 (E_RNA)
where:
Base-Base interactions energy: -184.983
where: short stacking energy: -72.827
Base-Backbone interact. energy: -1.772
local terms energy: -100.481468
where:
bonds (distance) C4'-P energy: -18.185
bonds (distance) P-C4' energy: -22.038
flat angles C4'-P-C4' energy: -16.708
flat angles P-C4'-P energy: -14.614
tors. eta vs tors. theta energy: -28.936
Dist. restrs. and SS energy: 7.060 (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: 3
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -211.977570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.977570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.840227 (E_RNA)
where:
Base-Base interactions energy: -148.323
where: short stacking energy: -55.566
Base-Backbone interact. energy: -0.156
local terms energy: -70.360963
where:
bonds (distance) C4'-P energy: -12.765
bonds (distance) P-C4' energy: -14.028
flat angles C4'-P-C4' energy: -16.229
flat angles P-C4'-P energy: -16.383
tors. eta vs tors. theta energy: -10.957
Dist. restrs. and SS energy: 6.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 414
Temperature: 0.900000
Total energy: -355.441655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.441655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.475796 (E_RNA)
where:
Base-Base interactions energy: -257.878
where: short stacking energy: -104.215
Base-Backbone interact. energy: -0.349
local terms energy: -97.248503
where:
bonds (distance) C4'-P energy: -20.768
bonds (distance) P-C4' energy: -19.373
flat angles C4'-P-C4' energy: -20.490
flat angles P-C4'-P energy: -11.036
tors. eta vs tors. theta energy: -25.582
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 414
Temperature: 0.964286
Total energy: -323.217021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.217021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.334821 (E_RNA)
where:
Base-Base interactions energy: -232.720
where: short stacking energy: -91.924
Base-Backbone interact. energy: -0.479
local terms energy: -90.136231
where:
bonds (distance) C4'-P energy: -19.708
bonds (distance) P-C4' energy: -17.291
flat angles C4'-P-C4' energy: -17.117
flat angles P-C4'-P energy: -12.127
tors. eta vs tors. theta energy: -23.893
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 414
Temperature: 1.028571
Total energy: -317.852347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.852347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.216570 (E_RNA)
where:
Base-Base interactions energy: -229.334
where: short stacking energy: -89.122
Base-Backbone interact. energy: -0.727
local terms energy: -88.155687
where:
bonds (distance) C4'-P energy: -10.111
bonds (distance) P-C4' energy: -20.377
flat angles C4'-P-C4' energy: -22.734
flat angles P-C4'-P energy: -11.084
tors. eta vs tors. theta energy: -23.850
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 414
Temperature: 1.092857
Total energy: -319.618291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.618291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.703682 (E_RNA)
where:
Base-Base interactions energy: -235.182
where: short stacking energy: -91.433
Base-Backbone interact. energy: -0.832
local terms energy: -83.690139
where:
bonds (distance) C4'-P energy: -11.958
bonds (distance) P-C4' energy: -17.832
flat angles C4'-P-C4' energy: -19.154
flat angles P-C4'-P energy: -14.294
tors. eta vs tors. theta energy: -20.453
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 414
Temperature: 1.157143
Total energy: -313.384302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.384302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.534026 (E_RNA)
where:
Base-Base interactions energy: -220.867
where: short stacking energy: -81.320
Base-Backbone interact. energy: -0.282
local terms energy: -92.384951
where:
bonds (distance) C4'-P energy: -22.033
bonds (distance) P-C4' energy: -19.914
flat angles C4'-P-C4' energy: -16.929
flat angles P-C4'-P energy: -11.694
tors. eta vs tors. theta energy: -21.814
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 414
Temperature: 1.221429
Total energy: -262.634608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.634608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.747308 (E_RNA)
where:
Base-Base interactions energy: -191.682
where: short stacking energy: -72.019
Base-Backbone interact. energy: 0.316
local terms energy: -71.381305
where:
bonds (distance) C4'-P energy: -14.198
bonds (distance) P-C4' energy: -18.393
flat angles C4'-P-C4' energy: -17.546
flat angles P-C4'-P energy: -10.185
tors. eta vs tors. theta energy: -11.060
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 414
Temperature: 1.285714
Total energy: -289.642338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.642338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.948656 (E_RNA)
where:
Base-Base interactions energy: -207.450
where: short stacking energy: -85.021
Base-Backbone interact. energy: -0.734
local terms energy: -90.764943
where:
bonds (distance) C4'-P energy: -15.089
bonds (distance) P-C4' energy: -16.703
flat angles C4'-P-C4' energy: -20.874
flat angles P-C4'-P energy: -9.686
tors. eta vs tors. theta energy: -28.412
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: 8, replica: 3
=====================================
Write number: 414
Temperature: 1.350000
Total energy: -219.471977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.471977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.230401 (E_RNA)
where:
Base-Base interactions energy: -138.400
where: short stacking energy: -55.416
Base-Backbone interact. energy: -0.494
local terms energy: -85.337280
where:
bonds (distance) C4'-P energy: -17.244
bonds (distance) P-C4' energy: -21.944
flat angles C4'-P-C4' energy: -18.618
flat angles P-C4'-P energy: -11.441
tors. eta vs tors. theta energy: -16.090
Dist. restrs. and SS energy: 4.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -353.422353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.422353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.541488 (E_RNA)
where:
Base-Base interactions energy: -255.975
where: short stacking energy: -98.115
Base-Backbone interact. energy: -0.731
local terms energy: -96.835786
where:
bonds (distance) C4'-P energy: -18.611
bonds (distance) P-C4' energy: -19.412
flat angles C4'-P-C4' energy: -22.753
flat angles P-C4'-P energy: -10.267
tors. eta vs tors. theta energy: -25.792
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 415
Temperature: 0.964286
Total energy: -323.773559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.773559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.794405 (E_RNA)
where:
Base-Base interactions energy: -240.045
where: short stacking energy: -100.767
Base-Backbone interact. energy: 0.218
local terms energy: -83.967264
where:
bonds (distance) C4'-P energy: -13.808
bonds (distance) P-C4' energy: -16.120
flat angles C4'-P-C4' energy: -20.201
flat angles P-C4'-P energy: -10.360
tors. eta vs tors. theta energy: -23.478
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 415
Temperature: 1.028571
Total energy: -317.053486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.053486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.125952 (E_RNA)
where:
Base-Base interactions energy: -232.553
where: short stacking energy: -89.052
Base-Backbone interact. energy: -0.801
local terms energy: -83.772558
where:
bonds (distance) C4'-P energy: -17.247
bonds (distance) P-C4' energy: -12.308
flat angles C4'-P-C4' energy: -17.757
flat angles P-C4'-P energy: -16.118
tors. eta vs tors. theta energy: -20.343
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 415
Temperature: 1.092857
Total energy: -310.736575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.736575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.778159 (E_RNA)
where:
Base-Base interactions energy: -223.834
where: short stacking energy: -83.671
Base-Backbone interact. energy: -0.074
local terms energy: -86.870175
where:
bonds (distance) C4'-P energy: -18.461
bonds (distance) P-C4' energy: -19.087
flat angles C4'-P-C4' energy: -15.390
flat angles P-C4'-P energy: -10.729
tors. eta vs tors. theta energy: -23.203
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 415
Temperature: 1.157143
Total energy: -300.593547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.593547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.843782 (E_RNA)
where:
Base-Base interactions energy: -214.876
where: short stacking energy: -82.481
Base-Backbone interact. energy: -0.774
local terms energy: -85.193359
where:
bonds (distance) C4'-P energy: -13.111
bonds (distance) P-C4' energy: -20.355
flat angles C4'-P-C4' energy: -20.117
flat angles P-C4'-P energy: -10.362
tors. eta vs tors. theta energy: -21.248
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 415
Temperature: 1.221429
Total energy: -283.558003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.558003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.645620 (E_RNA)
where:
Base-Base interactions energy: -200.062
where: short stacking energy: -82.785
Base-Backbone interact. energy: -1.146
local terms energy: -89.437942
where:
bonds (distance) C4'-P energy: -14.920
bonds (distance) P-C4' energy: -20.685
flat angles C4'-P-C4' energy: -18.692
flat angles P-C4'-P energy: -8.430
tors. eta vs tors. theta energy: -26.711
Dist. restrs. and SS energy: 7.088 (S_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: 415
Temperature: 1.285714
Total energy: -258.951874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.951874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.140225 (E_RNA)
where:
Base-Base interactions energy: -186.236
where: short stacking energy: -68.625
Base-Backbone interact. energy: 0.631
local terms energy: -73.535324
where:
bonds (distance) C4'-P energy: -15.601
bonds (distance) P-C4' energy: -16.946
flat angles C4'-P-C4' energy: -16.037
flat angles P-C4'-P energy: -12.383
tors. eta vs tors. theta energy: -12.569
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 415
Temperature: 1.350000
Total energy: -237.189495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.189495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.618126 (E_RNA)
where:
Base-Base interactions energy: -163.611
where: short stacking energy: -63.424
Base-Backbone interact. energy: -0.631
local terms energy: -74.375928
where:
bonds (distance) C4'-P energy: -14.910
bonds (distance) P-C4' energy: -16.515
flat angles C4'-P-C4' energy: -13.678
flat angles P-C4'-P energy: -12.648
tors. eta vs tors. theta energy: -16.626
Dist. restrs. and SS energy: 1.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 416
Temperature: 0.900000
Total energy: -335.689708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.689708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.792965 (E_RNA)
where:
Base-Base interactions energy: -243.519
where: short stacking energy: -101.130
Base-Backbone interact. energy: -0.588
local terms energy: -91.686204
where:
bonds (distance) C4'-P energy: -15.323
bonds (distance) P-C4' energy: -17.885
flat angles C4'-P-C4' energy: -19.938
flat angles P-C4'-P energy: -14.681
tors. eta vs tors. theta energy: -23.859
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 416
Temperature: 0.964286
Total energy: -349.642626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.642626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.648518 (E_RNA)
where:
Base-Base interactions energy: -256.531
where: short stacking energy: -101.867
Base-Backbone interact. energy: 2.157
local terms energy: -95.275042
where:
bonds (distance) C4'-P energy: -16.003
bonds (distance) P-C4' energy: -19.330
flat angles C4'-P-C4' energy: -22.416
flat angles P-C4'-P energy: -13.099
tors. eta vs tors. theta energy: -24.427
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 416
Temperature: 1.028571
Total energy: -317.808302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.808302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.681585 (E_RNA)
where:
Base-Base interactions energy: -233.067
where: short stacking energy: -90.188
Base-Backbone interact. energy: 0.474
local terms energy: -86.088504
where:
bonds (distance) C4'-P energy: -16.787
bonds (distance) P-C4' energy: -22.258
flat angles C4'-P-C4' energy: -14.871
flat angles P-C4'-P energy: -12.085
tors. eta vs tors. theta energy: -20.088
Dist. restrs. and SS energy: 0.873 (S_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: 416
Temperature: 1.092857
Total energy: -295.515277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.515277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.575163 (E_RNA)
where:
Base-Base interactions energy: -217.304
where: short stacking energy: -79.258
Base-Backbone interact. energy: -0.304
local terms energy: -77.967195
where:
bonds (distance) C4'-P energy: -15.927
bonds (distance) P-C4' energy: -17.634
flat angles C4'-P-C4' energy: -19.010
flat angles P-C4'-P energy: -8.212
tors. eta vs tors. theta energy: -17.183
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 416
Temperature: 1.157143
Total energy: -300.822246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.822246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.055474 (E_RNA)
where:
Base-Base interactions energy: -212.073
where: short stacking energy: -84.198
Base-Backbone interact. energy: -1.465
local terms energy: -87.517622
where:
bonds (distance) C4'-P energy: -19.458
bonds (distance) P-C4' energy: -14.377
flat angles C4'-P-C4' energy: -20.491
flat angles P-C4'-P energy: -9.267
tors. eta vs tors. theta energy: -23.925
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 416
Temperature: 1.221429
Total energy: -299.825184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.825184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.342792 (E_RNA)
where:
Base-Base interactions energy: -209.673
where: short stacking energy: -91.961
Base-Backbone interact. energy: -0.379
local terms energy: -98.290826
where:
bonds (distance) C4'-P energy: -17.618
bonds (distance) P-C4' energy: -21.982
flat angles C4'-P-C4' energy: -18.932
flat angles P-C4'-P energy: -14.654
tors. eta vs tors. theta energy: -25.103
Dist. restrs. and SS energy: 8.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 416
Temperature: 1.285714
Total energy: -269.430411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.430411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.573940 (E_RNA)
where:
Base-Base interactions energy: -188.000
where: short stacking energy: -72.581
Base-Backbone interact. energy: 1.258
local terms energy: -82.831141
where:
bonds (distance) C4'-P energy: -19.539
bonds (distance) P-C4' energy: -19.554
flat angles C4'-P-C4' energy: -17.231
flat angles P-C4'-P energy: -14.867
tors. eta vs tors. theta energy: -11.640
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 416
Temperature: 1.350000
Total energy: -222.419465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.419465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.523531 (E_RNA)
where:
Base-Base interactions energy: -157.929
where: short stacking energy: -57.867
Base-Backbone interact. energy: -0.334
local terms energy: -65.260086
where:
bonds (distance) C4'-P energy: -18.314
bonds (distance) P-C4' energy: -16.716
flat angles C4'-P-C4' energy: -10.248
flat angles P-C4'-P energy: -6.084
tors. eta vs tors. theta energy: -13.898
Dist. restrs. and SS energy: 1.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -330.302735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.302735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.312808 (E_RNA)
where:
Base-Base interactions energy: -228.126
where: short stacking energy: -97.467
Base-Backbone interact. energy: -0.660
local terms energy: -101.527301
where:
bonds (distance) C4'-P energy: -20.535
bonds (distance) P-C4' energy: -20.090
flat angles C4'-P-C4' energy: -19.397
flat angles P-C4'-P energy: -14.540
tors. eta vs tors. theta energy: -26.966
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 417
Temperature: 0.964286
Total energy: -349.933191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.933191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.036591 (E_RNA)
where:
Base-Base interactions energy: -254.891
where: short stacking energy: -96.150
Base-Backbone interact. energy: -0.181
local terms energy: -94.964427
where:
bonds (distance) C4'-P energy: -18.321
bonds (distance) P-C4' energy: -16.508
flat angles C4'-P-C4' energy: -22.965
flat angles P-C4'-P energy: -11.914
tors. eta vs tors. theta energy: -25.256
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 417
Temperature: 1.028571
Total energy: -324.974393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.974393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.186816 (E_RNA)
where:
Base-Base interactions energy: -235.020
where: short stacking energy: -88.621
Base-Backbone interact. energy: -0.424
local terms energy: -89.742495
where:
bonds (distance) C4'-P energy: -14.231
bonds (distance) P-C4' energy: -21.512
flat angles C4'-P-C4' energy: -19.648
flat angles P-C4'-P energy: -11.403
tors. eta vs tors. theta energy: -22.949
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 417
Temperature: 1.092857
Total energy: -316.033981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.033981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.195910 (E_RNA)
where:
Base-Base interactions energy: -224.709
where: short stacking energy: -89.845
Base-Backbone interact. energy: -0.591
local terms energy: -90.896387
where:
bonds (distance) C4'-P energy: -22.246
bonds (distance) P-C4' energy: -20.365
flat angles C4'-P-C4' energy: -19.199
flat angles P-C4'-P energy: -8.415
tors. eta vs tors. theta energy: -20.672
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 417
Temperature: 1.157143
Total energy: -297.193746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.193746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.375382 (E_RNA)
where:
Base-Base interactions energy: -211.409
where: short stacking energy: -79.878
Base-Backbone interact. energy: -0.189
local terms energy: -85.777040
where:
bonds (distance) C4'-P energy: -15.216
bonds (distance) P-C4' energy: -15.092
flat angles C4'-P-C4' energy: -17.385
flat angles P-C4'-P energy: -16.280
tors. eta vs tors. theta energy: -21.803
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 417
Temperature: 1.221429
Total energy: -271.736885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.736885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.568542 (E_RNA)
where:
Base-Base interactions energy: -186.604
where: short stacking energy: -77.581
Base-Backbone interact. energy: 0.926
local terms energy: -86.890400
where:
bonds (distance) C4'-P energy: -17.224
bonds (distance) P-C4' energy: -18.523
flat angles C4'-P-C4' energy: -21.659
flat angles P-C4'-P energy: -13.525
tors. eta vs tors. theta energy: -15.960
Dist. restrs. and SS energy: 0.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 417
Temperature: 1.285714
Total energy: -268.482578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.482578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.479663 (E_RNA)
where:
Base-Base interactions energy: -193.623
where: short stacking energy: -79.458
Base-Backbone interact. energy: -1.051
local terms energy: -82.805448
where:
bonds (distance) C4'-P energy: -13.121
bonds (distance) P-C4' energy: -19.226
flat angles C4'-P-C4' energy: -17.981
flat angles P-C4'-P energy: -9.056
tors. eta vs tors. theta energy: -23.422
Dist. restrs. and SS energy: 8.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -217.336193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.336193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.096448 (E_RNA)
where:
Base-Base interactions energy: -151.553
where: short stacking energy: -62.994
Base-Backbone interact. energy: -2.197
local terms energy: -65.346391
where:
bonds (distance) C4'-P energy: -12.830
bonds (distance) P-C4' energy: -17.129
flat angles C4'-P-C4' energy: -10.148
flat angles P-C4'-P energy: -9.811
tors. eta vs tors. theta energy: -15.428
Dist. restrs. and SS energy: 1.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -351.733615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.733615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.749927 (E_RNA)
where:
Base-Base interactions energy: -258.873
where: short stacking energy: -95.947
Base-Backbone interact. energy: -0.107
local terms energy: -92.770081
where:
bonds (distance) C4'-P energy: -16.921
bonds (distance) P-C4' energy: -17.903
flat angles C4'-P-C4' energy: -23.700
flat angles P-C4'-P energy: -9.383
tors. eta vs tors. theta energy: -24.863
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 418
Temperature: 0.964286
Total energy: -334.279967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.279967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.357253 (E_RNA)
where:
Base-Base interactions energy: -237.727
where: short stacking energy: -100.999
Base-Backbone interact. energy: -1.031
local terms energy: -95.598866
where:
bonds (distance) C4'-P energy: -21.572
bonds (distance) P-C4' energy: -17.350
flat angles C4'-P-C4' energy: -18.318
flat angles P-C4'-P energy: -12.241
tors. eta vs tors. theta energy: -26.118
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 418
Temperature: 1.028571
Total energy: -331.899419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.899419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.973755 (E_RNA)
where:
Base-Base interactions energy: -238.213
where: short stacking energy: -91.752
Base-Backbone interact. energy: -0.477
local terms energy: -93.284071
where:
bonds (distance) C4'-P energy: -14.615
bonds (distance) P-C4' energy: -19.928
flat angles C4'-P-C4' energy: -20.418
flat angles P-C4'-P energy: -15.102
tors. eta vs tors. theta energy: -23.222
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 418
Temperature: 1.092857
Total energy: -320.477511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.477511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.682086 (E_RNA)
where:
Base-Base interactions energy: -236.005
where: short stacking energy: -97.176
Base-Backbone interact. energy: -0.585
local terms energy: -84.092022
where:
bonds (distance) C4'-P energy: -17.748
bonds (distance) P-C4' energy: -14.415
flat angles C4'-P-C4' energy: -16.237
flat angles P-C4'-P energy: -13.282
tors. eta vs tors. theta energy: -22.410
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 418
Temperature: 1.157143
Total energy: -286.042508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.042508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.122364 (E_RNA)
where:
Base-Base interactions energy: -196.190
where: short stacking energy: -75.627
Base-Backbone interact. energy: 0.219
local terms energy: -90.151586
where:
bonds (distance) C4'-P energy: -18.126
bonds (distance) P-C4' energy: -18.102
flat angles C4'-P-C4' energy: -20.964
flat angles P-C4'-P energy: -11.767
tors. eta vs tors. theta energy: -21.193
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 418
Temperature: 1.221429
Total energy: -270.703086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.703086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.795570 (E_RNA)
where:
Base-Base interactions energy: -190.562
where: short stacking energy: -70.438
Base-Backbone interact. energy: -1.089
local terms energy: -79.144401
where:
bonds (distance) C4'-P energy: -14.624
bonds (distance) P-C4' energy: -19.045
flat angles C4'-P-C4' energy: -16.408
flat angles P-C4'-P energy: -11.573
tors. eta vs tors. theta energy: -17.494
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 418
Temperature: 1.285714
Total energy: -230.662849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.662849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.299168 (E_RNA)
where:
Base-Base interactions energy: -157.627
where: short stacking energy: -70.519
Base-Backbone interact. energy: -0.533
local terms energy: -77.138573
where:
bonds (distance) C4'-P energy: -13.970
bonds (distance) P-C4' energy: -20.288
flat angles C4'-P-C4' energy: -14.961
flat angles P-C4'-P energy: -10.407
tors. eta vs tors. theta energy: -17.513
Dist. restrs. and SS energy: 4.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -247.620932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.620932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.030617 (E_RNA)
where:
Base-Base interactions energy: -183.643
where: short stacking energy: -77.179
Base-Backbone interact. energy: -0.391
local terms energy: -70.996683
where:
bonds (distance) C4'-P energy: -13.738
bonds (distance) P-C4' energy: -13.675
flat angles C4'-P-C4' energy: -17.115
flat angles P-C4'-P energy: -7.977
tors. eta vs tors. theta energy: -18.491
Dist. restrs. and SS energy: 7.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -353.840935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.840935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.840935 (E_RNA)
where:
Base-Base interactions energy: -253.300
where: short stacking energy: -100.944
Base-Backbone interact. energy: 0.191
local terms energy: -100.732484
where:
bonds (distance) C4'-P energy: -18.077
bonds (distance) P-C4' energy: -18.673
flat angles C4'-P-C4' energy: -23.345
flat angles P-C4'-P energy: -16.365
tors. eta vs tors. theta energy: -24.272
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 419
Temperature: 0.964286
Total energy: -340.475881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.475881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.734493 (E_RNA)
where:
Base-Base interactions energy: -241.242
where: short stacking energy: -96.208
Base-Backbone interact. energy: 3.299
local terms energy: -102.791465
where:
bonds (distance) C4'-P energy: -21.479
bonds (distance) P-C4' energy: -16.392
flat angles C4'-P-C4' energy: -23.777
flat angles P-C4'-P energy: -16.420
tors. eta vs tors. theta energy: -24.725
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 419
Temperature: 1.028571
Total energy: -318.218890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.218890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.498277 (E_RNA)
where:
Base-Base interactions energy: -229.986
where: short stacking energy: -93.449
Base-Backbone interact. energy: -1.063
local terms energy: -87.448828
where:
bonds (distance) C4'-P energy: -14.788
bonds (distance) P-C4' energy: -16.176
flat angles C4'-P-C4' energy: -15.321
flat angles P-C4'-P energy: -15.612
tors. eta vs tors. theta energy: -25.552
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 419
Temperature: 1.092857
Total energy: -318.401684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.401684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.593629 (E_RNA)
where:
Base-Base interactions energy: -232.330
where: short stacking energy: -87.330
Base-Backbone interact. energy: -0.639
local terms energy: -85.625208
where:
bonds (distance) C4'-P energy: -12.462
bonds (distance) P-C4' energy: -21.505
flat angles C4'-P-C4' energy: -19.177
flat angles P-C4'-P energy: -11.461
tors. eta vs tors. theta energy: -21.021
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 419
Temperature: 1.157143
Total energy: -289.029241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.029241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.166184 (E_RNA)
where:
Base-Base interactions energy: -197.996
where: short stacking energy: -81.643
Base-Backbone interact. energy: -0.544
local terms energy: -90.626906
where:
bonds (distance) C4'-P energy: -15.448
bonds (distance) P-C4' energy: -21.650
flat angles C4'-P-C4' energy: -22.025
flat angles P-C4'-P energy: -15.073
tors. eta vs tors. theta energy: -16.431
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 419
Temperature: 1.221429
Total energy: -297.185176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.185176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.285846 (E_RNA)
where:
Base-Base interactions energy: -207.726
where: short stacking energy: -78.746
Base-Backbone interact. energy: -0.294
local terms energy: -89.266470
where:
bonds (distance) C4'-P energy: -15.887
bonds (distance) P-C4' energy: -18.154
flat angles C4'-P-C4' energy: -18.152
flat angles P-C4'-P energy: -15.255
tors. eta vs tors. theta energy: -21.819
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 419
Temperature: 1.285714
Total energy: -212.354441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.354441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.639562 (E_RNA)
where:
Base-Base interactions energy: -144.958
where: short stacking energy: -58.758
Base-Backbone interact. energy: -1.151
local terms energy: -70.530804
where:
bonds (distance) C4'-P energy: -15.693
bonds (distance) P-C4' energy: -19.025
flat angles C4'-P-C4' energy: -16.727
flat angles P-C4'-P energy: -8.665
tors. eta vs tors. theta energy: -10.421
Dist. restrs. and SS energy: 4.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -250.516289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.516289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.509278 (E_RNA)
where:
Base-Base interactions energy: -192.797
where: short stacking energy: -71.965
Base-Backbone interact. energy: -0.795
local terms energy: -61.917301
where:
bonds (distance) C4'-P energy: -14.863
bonds (distance) P-C4' energy: -9.380
flat angles C4'-P-C4' energy: -9.610
flat angles P-C4'-P energy: -8.966
tors. eta vs tors. theta energy: -19.100
Dist. restrs. and SS energy: 4.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 420
Temperature: 0.900000
Total energy: -351.809897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.809897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.829966 (E_RNA)
where:
Base-Base interactions energy: -252.359
where: short stacking energy: -107.193
Base-Backbone interact. energy: 0.029
local terms energy: -99.499935
where:
bonds (distance) C4'-P energy: -13.622
bonds (distance) P-C4' energy: -19.925
flat angles C4'-P-C4' energy: -22.423
flat angles P-C4'-P energy: -16.266
tors. eta vs tors. theta energy: -27.264
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 420
Temperature: 0.964286
Total energy: -322.747976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.747976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.874156 (E_RNA)
where:
Base-Base interactions energy: -235.550
where: short stacking energy: -83.621
Base-Backbone interact. energy: -0.103
local terms energy: -87.221440
where:
bonds (distance) C4'-P energy: -15.290
bonds (distance) P-C4' energy: -20.993
flat angles C4'-P-C4' energy: -15.367
flat angles P-C4'-P energy: -13.507
tors. eta vs tors. theta energy: -22.065
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 420
Temperature: 1.028571
Total energy: -312.283994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.283994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.392421 (E_RNA)
where:
Base-Base interactions energy: -213.521
where: short stacking energy: -92.445
Base-Backbone interact. energy: 0.561
local terms energy: -99.432351
where:
bonds (distance) C4'-P energy: -17.810
bonds (distance) P-C4' energy: -19.488
flat angles C4'-P-C4' energy: -21.467
flat angles P-C4'-P energy: -14.004
tors. eta vs tors. theta energy: -26.663
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 420
Temperature: 1.092857
Total energy: -326.421981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.421981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.900222 (E_RNA)
where:
Base-Base interactions energy: -239.296
where: short stacking energy: -100.388
Base-Backbone interact. energy: -0.301
local terms energy: -87.302974
where:
bonds (distance) C4'-P energy: -18.002
bonds (distance) P-C4' energy: -19.603
flat angles C4'-P-C4' energy: -16.700
flat angles P-C4'-P energy: -10.972
tors. eta vs tors. theta energy: -22.025
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 420
Temperature: 1.157143
Total energy: -287.691685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.691685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.007213 (E_RNA)
where:
Base-Base interactions energy: -204.952
where: short stacking energy: -80.273
Base-Backbone interact. energy: -0.599
local terms energy: -82.455735
where:
bonds (distance) C4'-P energy: -21.140
bonds (distance) P-C4' energy: -16.008
flat angles C4'-P-C4' energy: -12.765
flat angles P-C4'-P energy: -12.376
tors. eta vs tors. theta energy: -20.167
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 420
Temperature: 1.221429
Total energy: -261.624293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.624293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.887266 (E_RNA)
where:
Base-Base interactions energy: -182.339
where: short stacking energy: -64.308
Base-Backbone interact. energy: 2.276
local terms energy: -81.824375
where:
bonds (distance) C4'-P energy: -16.250
bonds (distance) P-C4' energy: -22.631
flat angles C4'-P-C4' energy: -14.388
flat angles P-C4'-P energy: -14.789
tors. eta vs tors. theta energy: -13.766
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 420
Temperature: 1.285714
Total energy: -254.083190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.083190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.374530 (E_RNA)
where:
Base-Base interactions energy: -174.516
where: short stacking energy: -55.672
Base-Backbone interact. energy: -0.605
local terms energy: -84.254299
where:
bonds (distance) C4'-P energy: -20.875
bonds (distance) P-C4' energy: -19.677
flat angles C4'-P-C4' energy: -17.599
flat angles P-C4'-P energy: -8.448
tors. eta vs tors. theta energy: -17.654
Dist. restrs. and SS energy: 5.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 420
Temperature: 1.350000
Total energy: -207.552077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.552077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.839457 (E_RNA)
where:
Base-Base interactions energy: -158.804
where: short stacking energy: -57.110
Base-Backbone interact. energy: -0.486
local terms energy: -50.549346
where:
bonds (distance) C4'-P energy: -14.008
bonds (distance) P-C4' energy: -8.025
flat angles C4'-P-C4' energy: -14.137
flat angles P-C4'-P energy: -7.728
tors. eta vs tors. theta energy: -6.652
Dist. restrs. and SS energy: 2.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -350.110785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.110785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.267659 (E_RNA)
where:
Base-Base interactions energy: -252.693
where: short stacking energy: -103.796
Base-Backbone interact. energy: 1.384
local terms energy: -98.958106
where:
bonds (distance) C4'-P energy: -16.425
bonds (distance) P-C4' energy: -20.852
flat angles C4'-P-C4' energy: -18.895
flat angles P-C4'-P energy: -14.868
tors. eta vs tors. theta energy: -27.918
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 421
Temperature: 0.964286
Total energy: -329.086666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.086666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.223513 (E_RNA)
where:
Base-Base interactions energy: -229.328
where: short stacking energy: -96.207
Base-Backbone interact. energy: -0.654
local terms energy: -99.242204
where:
bonds (distance) C4'-P energy: -20.966
bonds (distance) P-C4' energy: -18.924
flat angles C4'-P-C4' energy: -19.123
flat angles P-C4'-P energy: -14.502
tors. eta vs tors. theta energy: -25.728
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 421
Temperature: 1.028571
Total energy: -327.054589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.054589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.082070 (E_RNA)
where:
Base-Base interactions energy: -238.515
where: short stacking energy: -91.653
Base-Backbone interact. energy: 0.990
local terms energy: -89.557290
where:
bonds (distance) C4'-P energy: -16.569
bonds (distance) P-C4' energy: -19.765
flat angles C4'-P-C4' energy: -20.156
flat angles P-C4'-P energy: -13.556
tors. eta vs tors. theta energy: -19.511
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 421
Temperature: 1.092857
Total energy: -333.106499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.106499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.268068 (E_RNA)
where:
Base-Base interactions energy: -243.678
where: short stacking energy: -95.404
Base-Backbone interact. energy: -0.815
local terms energy: -88.775650
where:
bonds (distance) C4'-P energy: -15.741
bonds (distance) P-C4' energy: -18.740
flat angles C4'-P-C4' energy: -18.533
flat angles P-C4'-P energy: -13.432
tors. eta vs tors. theta energy: -22.329
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 421
Temperature: 1.157143
Total energy: -292.503716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.503716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.878681 (E_RNA)
where:
Base-Base interactions energy: -206.708
where: short stacking energy: -77.619
Base-Backbone interact. energy: -0.699
local terms energy: -85.470984
where:
bonds (distance) C4'-P energy: -13.433
bonds (distance) P-C4' energy: -17.178
flat angles C4'-P-C4' energy: -18.339
flat angles P-C4'-P energy: -14.371
tors. eta vs tors. theta energy: -22.149
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 421
Temperature: 1.221429
Total energy: -274.099319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.099319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.628882 (E_RNA)
where:
Base-Base interactions energy: -195.026
where: short stacking energy: -77.710
Base-Backbone interact. energy: 0.640
local terms energy: -80.243058
where:
bonds (distance) C4'-P energy: -17.319
bonds (distance) P-C4' energy: -20.890
flat angles C4'-P-C4' energy: -16.624
flat angles P-C4'-P energy: -8.738
tors. eta vs tors. theta energy: -16.672
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 421
Temperature: 1.285714
Total energy: -244.138761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.138761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.555154 (E_RNA)
where:
Base-Base interactions energy: -187.251
where: short stacking energy: -64.854
Base-Backbone interact. energy: -0.508
local terms energy: -61.795645
where:
bonds (distance) C4'-P energy: -8.535
bonds (distance) P-C4' energy: -16.355
flat angles C4'-P-C4' energy: -10.055
flat angles P-C4'-P energy: -10.612
tors. eta vs tors. theta energy: -16.237
Dist. restrs. and SS energy: 5.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -204.638227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.638227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.918600 (E_RNA)
where:
Base-Base interactions energy: -143.707
where: short stacking energy: -60.820
Base-Backbone interact. energy: -0.723
local terms energy: -64.488499
where:
bonds (distance) C4'-P energy: -15.868
bonds (distance) P-C4' energy: -16.557
flat angles C4'-P-C4' energy: -13.642
flat angles P-C4'-P energy: -8.066
tors. eta vs tors. theta energy: -10.355
Dist. restrs. and SS energy: 4.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -340.884959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.884959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.008109 (E_RNA)
where:
Base-Base interactions energy: -237.539
where: short stacking energy: -96.735
Base-Backbone interact. energy: -0.821
local terms energy: -102.648618
where:
bonds (distance) C4'-P energy: -20.958
bonds (distance) P-C4' energy: -16.303
flat angles C4'-P-C4' energy: -22.912
flat angles P-C4'-P energy: -16.104
tors. eta vs tors. theta energy: -26.373
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 422
Temperature: 0.964286
Total energy: -349.016689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.016689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.107159 (E_RNA)
where:
Base-Base interactions energy: -247.437
where: short stacking energy: -104.168
Base-Backbone interact. energy: -0.294
local terms energy: -101.376279
where:
bonds (distance) C4'-P energy: -18.154
bonds (distance) P-C4' energy: -18.696
flat angles C4'-P-C4' energy: -22.931
flat angles P-C4'-P energy: -14.654
tors. eta vs tors. theta energy: -26.941
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 422
Temperature: 1.028571
Total energy: -325.943209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.943209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.660428 (E_RNA)
where:
Base-Base interactions energy: -228.766
where: short stacking energy: -94.621
Base-Backbone interact. energy: -0.198
local terms energy: -97.696342
where:
bonds (distance) C4'-P energy: -18.144
bonds (distance) P-C4' energy: -19.397
flat angles C4'-P-C4' energy: -21.624
flat angles P-C4'-P energy: -12.459
tors. eta vs tors. theta energy: -26.073
Dist. restrs. and SS energy: 0.717 (S_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: 422
Temperature: 1.092857
Total energy: -320.864769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.864769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.934378 (E_RNA)
where:
Base-Base interactions energy: -229.786
where: short stacking energy: -90.351
Base-Backbone interact. energy: -0.475
local terms energy: -90.673156
where:
bonds (distance) C4'-P energy: -16.478
bonds (distance) P-C4' energy: -19.369
flat angles C4'-P-C4' energy: -18.766
flat angles P-C4'-P energy: -15.223
tors. eta vs tors. theta energy: -20.838
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 422
Temperature: 1.157143
Total energy: -279.762908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.762908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.944600 (E_RNA)
where:
Base-Base interactions energy: -196.216
where: short stacking energy: -77.306
Base-Backbone interact. energy: -0.218
local terms energy: -83.511238
where:
bonds (distance) C4'-P energy: -19.183
bonds (distance) P-C4' energy: -15.258
flat angles C4'-P-C4' energy: -19.248
flat angles P-C4'-P energy: -11.913
tors. eta vs tors. theta energy: -17.909
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 422
Temperature: 1.221429
Total energy: -302.207363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.207363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.236879 (E_RNA)
where:
Base-Base interactions energy: -214.439
where: short stacking energy: -86.952
Base-Backbone interact. energy: 0.074
local terms energy: -87.871886
where:
bonds (distance) C4'-P energy: -20.207
bonds (distance) P-C4' energy: -17.054
flat angles C4'-P-C4' energy: -14.742
flat angles P-C4'-P energy: -13.131
tors. eta vs tors. theta energy: -22.737
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 422
Temperature: 1.285714
Total energy: -213.763565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.763565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.639681 (E_RNA)
where:
Base-Base interactions energy: -147.873
where: short stacking energy: -56.511
Base-Backbone interact. energy: 3.070
local terms energy: -70.836530
where:
bonds (distance) C4'-P energy: -11.522
bonds (distance) P-C4' energy: -16.999
flat angles C4'-P-C4' energy: -18.557
flat angles P-C4'-P energy: -10.488
tors. eta vs tors. theta energy: -13.271
Dist. restrs. and SS energy: 1.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -223.376594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.376594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.457429 (E_RNA)
where:
Base-Base interactions energy: -170.089
where: short stacking energy: -64.774
Base-Backbone interact. energy: -0.107
local terms energy: -66.260722
where:
bonds (distance) C4'-P energy: -11.759
bonds (distance) P-C4' energy: -17.176
flat angles C4'-P-C4' energy: -11.159
flat angles P-C4'-P energy: -13.578
tors. eta vs tors. theta energy: -12.588
Dist. restrs. and SS energy: 13.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -326.100741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.100741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.157273 (E_RNA)
where:
Base-Base interactions energy: -236.425
where: short stacking energy: -95.667
Base-Backbone interact. energy: -1.147
local terms energy: -88.585191
where:
bonds (distance) C4'-P energy: -17.570
bonds (distance) P-C4' energy: -19.562
flat angles C4'-P-C4' energy: -13.974
flat angles P-C4'-P energy: -12.385
tors. eta vs tors. theta energy: -25.094
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 423
Temperature: 0.964286
Total energy: -325.658547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.658547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.723436 (E_RNA)
where:
Base-Base interactions energy: -235.422
where: short stacking energy: -88.175
Base-Backbone interact. energy: -0.294
local terms energy: -90.006820
where:
bonds (distance) C4'-P energy: -16.908
bonds (distance) P-C4' energy: -17.773
flat angles C4'-P-C4' energy: -19.920
flat angles P-C4'-P energy: -13.529
tors. eta vs tors. theta energy: -21.877
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 423
Temperature: 1.028571
Total energy: -335.543626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.543626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.585133 (E_RNA)
where:
Base-Base interactions energy: -243.302
where: short stacking energy: -93.420
Base-Backbone interact. energy: 1.364
local terms energy: -93.646850
where:
bonds (distance) C4'-P energy: -19.443
bonds (distance) P-C4' energy: -18.101
flat angles C4'-P-C4' energy: -19.554
flat angles P-C4'-P energy: -12.224
tors. eta vs tors. theta energy: -24.324
Dist. restrs. and SS energy: 0.042 (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: 8
=====================================
Write number: 423
Temperature: 1.092857
Total energy: -326.155804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.155804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.376631 (E_RNA)
where:
Base-Base interactions energy: -236.344
where: short stacking energy: -91.177
Base-Backbone interact. energy: -0.338
local terms energy: -89.695020
where:
bonds (distance) C4'-P energy: -9.475
bonds (distance) P-C4' energy: -21.051
flat angles C4'-P-C4' energy: -22.725
flat angles P-C4'-P energy: -11.158
tors. eta vs tors. theta energy: -25.285
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 423
Temperature: 1.157143
Total energy: -282.143745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.143745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.194392 (E_RNA)
where:
Base-Base interactions energy: -200.192
where: short stacking energy: -74.609
Base-Backbone interact. energy: 0.433
local terms energy: -82.435130
where:
bonds (distance) C4'-P energy: -21.239
bonds (distance) P-C4' energy: -17.518
flat angles C4'-P-C4' energy: -13.829
flat angles P-C4'-P energy: -9.848
tors. eta vs tors. theta energy: -20.001
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 423
Temperature: 1.221429
Total energy: -265.145489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.145489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.200117 (E_RNA)
where:
Base-Base interactions energy: -205.148
where: short stacking energy: -74.551
Base-Backbone interact. energy: 0.260
local terms energy: -60.312849
where:
bonds (distance) C4'-P energy: -6.331
bonds (distance) P-C4' energy: -15.329
flat angles C4'-P-C4' energy: -12.747
flat angles P-C4'-P energy: -6.189
tors. eta vs tors. theta energy: -19.716
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 423
Temperature: 1.285714
Total energy: -244.894525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.894525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.074751 (E_RNA)
where:
Base-Base interactions energy: -169.101
where: short stacking energy: -66.016
Base-Backbone interact. energy: -0.862
local terms energy: -77.111480
where:
bonds (distance) C4'-P energy: -16.698
bonds (distance) P-C4' energy: -17.970
flat angles C4'-P-C4' energy: -17.144
flat angles P-C4'-P energy: -12.131
tors. eta vs tors. theta energy: -13.169
Dist. restrs. and SS energy: 2.180 (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: 1
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -231.734307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.734307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.357029 (E_RNA)
where:
Base-Base interactions energy: -177.526
where: short stacking energy: -67.863
Base-Backbone interact. energy: -0.469
local terms energy: -59.361462
where:
bonds (distance) C4'-P energy: -12.688
bonds (distance) P-C4' energy: -8.471
flat angles C4'-P-C4' energy: -14.348
flat angles P-C4'-P energy: -10.416
tors. eta vs tors. theta energy: -13.438
Dist. restrs. and SS energy: 5.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 424
Temperature: 0.900000
Total energy: -332.474440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.474440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.616730 (E_RNA)
where:
Base-Base interactions energy: -236.434
where: short stacking energy: -87.261
Base-Backbone interact. energy: 1.471
local terms energy: -97.654171
where:
bonds (distance) C4'-P energy: -18.623
bonds (distance) P-C4' energy: -21.259
flat angles C4'-P-C4' energy: -19.319
flat angles P-C4'-P energy: -13.780
tors. eta vs tors. theta energy: -24.673
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 424
Temperature: 0.964286
Total energy: -332.993716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.993716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.046109 (E_RNA)
where:
Base-Base interactions energy: -239.818
where: short stacking energy: -99.142
Base-Backbone interact. energy: -0.043
local terms energy: -93.184979
where:
bonds (distance) C4'-P energy: -17.848
bonds (distance) P-C4' energy: -20.417
flat angles C4'-P-C4' energy: -17.818
flat angles P-C4'-P energy: -11.815
tors. eta vs tors. theta energy: -25.286
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 424
Temperature: 1.028571
Total energy: -322.604639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.604639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.734612 (E_RNA)
where:
Base-Base interactions energy: -232.158
where: short stacking energy: -89.360
Base-Backbone interact. energy: -0.523
local terms energy: -90.053826
where:
bonds (distance) C4'-P energy: -18.060
bonds (distance) P-C4' energy: -18.842
flat angles C4'-P-C4' energy: -18.542
flat angles P-C4'-P energy: -12.649
tors. eta vs tors. theta energy: -21.961
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 424
Temperature: 1.092857
Total energy: -326.820636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.820636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.858100 (E_RNA)
where:
Base-Base interactions energy: -241.702
where: short stacking energy: -88.004
Base-Backbone interact. energy: 0.279
local terms energy: -85.434810
where:
bonds (distance) C4'-P energy: -9.479
bonds (distance) P-C4' energy: -16.869
flat angles C4'-P-C4' energy: -22.064
flat angles P-C4'-P energy: -10.821
tors. eta vs tors. theta energy: -26.202
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 424
Temperature: 1.157143
Total energy: -289.758917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.758917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.941225 (E_RNA)
where:
Base-Base interactions energy: -208.010
where: short stacking energy: -78.430
Base-Backbone interact. energy: -0.494
local terms energy: -81.436842
where:
bonds (distance) C4'-P energy: -15.543
bonds (distance) P-C4' energy: -19.202
flat angles C4'-P-C4' energy: -16.539
flat angles P-C4'-P energy: -8.988
tors. eta vs tors. theta energy: -21.164
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 424
Temperature: 1.221429
Total energy: -267.868621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.868621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.952867 (E_RNA)
where:
Base-Base interactions energy: -192.095
where: short stacking energy: -75.387
Base-Backbone interact. energy: 0.945
local terms energy: -76.803591
where:
bonds (distance) C4'-P energy: -13.474
bonds (distance) P-C4' energy: -14.541
flat angles C4'-P-C4' energy: -19.267
flat angles P-C4'-P energy: -11.489
tors. eta vs tors. theta energy: -18.032
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 424
Temperature: 1.285714
Total energy: -245.639054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.639054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.946178 (E_RNA)
where:
Base-Base interactions energy: -175.497
where: short stacking energy: -67.892
Base-Backbone interact. energy: -0.385
local terms energy: -71.064094
where:
bonds (distance) C4'-P energy: -16.714
bonds (distance) P-C4' energy: -16.234
flat angles C4'-P-C4' energy: -11.393
flat angles P-C4'-P energy: -9.429
tors. eta vs tors. theta energy: -17.295
Dist. restrs. and SS energy: 1.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -226.831913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.831913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.472205 (E_RNA)
where:
Base-Base interactions energy: -162.102
where: short stacking energy: -60.062
Base-Backbone interact. energy: 1.008
local terms energy: -75.378605
where:
bonds (distance) C4'-P energy: -19.779
bonds (distance) P-C4' energy: -17.124
flat angles C4'-P-C4' energy: -13.762
flat angles P-C4'-P energy: -10.814
tors. eta vs tors. theta energy: -13.900
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: 1, replica: 4
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -339.747435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.747435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.890329 (E_RNA)
where:
Base-Base interactions energy: -240.268
where: short stacking energy: -96.141
Base-Backbone interact. energy: -0.738
local terms energy: -98.884284
where:
bonds (distance) C4'-P energy: -18.706
bonds (distance) P-C4' energy: -18.070
flat angles C4'-P-C4' energy: -23.019
flat angles P-C4'-P energy: -15.702
tors. eta vs tors. theta energy: -23.387
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 425
Temperature: 0.964286
Total energy: -325.446461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.446461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.494625 (E_RNA)
where:
Base-Base interactions energy: -234.322
where: short stacking energy: -92.106
Base-Backbone interact. energy: -0.185
local terms energy: -90.987984
where:
bonds (distance) C4'-P energy: -20.105
bonds (distance) P-C4' energy: -13.119
flat angles C4'-P-C4' energy: -18.448
flat angles P-C4'-P energy: -16.040
tors. eta vs tors. theta energy: -23.276
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 425
Temperature: 1.028571
Total energy: -311.471145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.471145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.641086 (E_RNA)
where:
Base-Base interactions energy: -226.416
where: short stacking energy: -91.479
Base-Backbone interact. energy: -0.813
local terms energy: -84.411583
where:
bonds (distance) C4'-P energy: -13.831
bonds (distance) P-C4' energy: -13.211
flat angles C4'-P-C4' energy: -19.303
flat angles P-C4'-P energy: -12.758
tors. eta vs tors. theta energy: -25.309
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 425
Temperature: 1.092857
Total energy: -322.307549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.307549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.615508 (E_RNA)
where:
Base-Base interactions energy: -232.302
where: short stacking energy: -88.013
Base-Backbone interact. energy: 0.321
local terms energy: -90.634438
where:
bonds (distance) C4'-P energy: -17.970
bonds (distance) P-C4' energy: -14.286
flat angles C4'-P-C4' energy: -21.883
flat angles P-C4'-P energy: -15.898
tors. eta vs tors. theta energy: -20.597
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 425
Temperature: 1.157143
Total energy: -300.030481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.030481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.076539 (E_RNA)
where:
Base-Base interactions energy: -219.646
where: short stacking energy: -80.167
Base-Backbone interact. energy: -0.495
local terms energy: -79.935447
where:
bonds (distance) C4'-P energy: -13.882
bonds (distance) P-C4' energy: -16.160
flat angles C4'-P-C4' energy: -19.366
flat angles P-C4'-P energy: -12.852
tors. eta vs tors. theta energy: -17.676
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 425
Temperature: 1.221429
Total energy: -248.667831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.667831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.280519 (E_RNA)
where:
Base-Base interactions energy: -192.842
where: short stacking energy: -78.604
Base-Backbone interact. energy: -0.496
local terms energy: -55.942008
where:
bonds (distance) C4'-P energy: -9.114
bonds (distance) P-C4' energy: -5.097
flat angles C4'-P-C4' energy: -15.567
flat angles P-C4'-P energy: -8.807
tors. eta vs tors. theta energy: -17.357
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 425
Temperature: 1.285714
Total energy: -267.747630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.747630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.866862 (E_RNA)
where:
Base-Base interactions energy: -203.998
where: short stacking energy: -78.982
Base-Backbone interact. energy: 0.434
local terms energy: -64.302589
where:
bonds (distance) C4'-P energy: -10.733
bonds (distance) P-C4' energy: -14.085
flat angles C4'-P-C4' energy: -12.930
flat angles P-C4'-P energy: -8.733
tors. eta vs tors. theta energy: -17.821
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -220.142076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.142076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.991063 (E_RNA)
where:
Base-Base interactions energy: -169.930
where: short stacking energy: -63.984
Base-Backbone interact. energy: -0.477
local terms energy: -65.584698
where:
bonds (distance) C4'-P energy: -15.774
bonds (distance) P-C4' energy: -11.262
flat angles C4'-P-C4' energy: -12.079
flat angles P-C4'-P energy: -10.748
tors. eta vs tors. theta energy: -15.722
Dist. restrs. and SS energy: 15.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 426
Temperature: 0.900000
Total energy: -342.828009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.828009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.253357 (E_RNA)
where:
Base-Base interactions energy: -243.348
where: short stacking energy: -98.641
Base-Backbone interact. energy: -0.185
local terms energy: -99.720186
where:
bonds (distance) C4'-P energy: -19.530
bonds (distance) P-C4' energy: -21.362
flat angles C4'-P-C4' energy: -21.395
flat angles P-C4'-P energy: -12.231
tors. eta vs tors. theta energy: -25.202
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 426
Temperature: 0.964286
Total energy: -328.983746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.983746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.036046 (E_RNA)
where:
Base-Base interactions energy: -236.423
where: short stacking energy: -95.202
Base-Backbone interact. energy: -0.805
local terms energy: -91.808451
where:
bonds (distance) C4'-P energy: -14.056
bonds (distance) P-C4' energy: -15.674
flat angles C4'-P-C4' energy: -22.700
flat angles P-C4'-P energy: -13.806
tors. eta vs tors. theta energy: -25.572
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 426
Temperature: 1.028571
Total energy: -317.041075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.041075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.103945 (E_RNA)
where:
Base-Base interactions energy: -218.158
where: short stacking energy: -90.140
Base-Backbone interact. energy: -0.882
local terms energy: -98.063170
where:
bonds (distance) C4'-P energy: -17.294
bonds (distance) P-C4' energy: -20.306
flat angles C4'-P-C4' energy: -21.573
flat angles P-C4'-P energy: -16.605
tors. eta vs tors. theta energy: -22.286
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 426
Temperature: 1.092857
Total energy: -323.256522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.256522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.314444 (E_RNA)
where:
Base-Base interactions energy: -234.137
where: short stacking energy: -91.341
Base-Backbone interact. energy: 4.674
local terms energy: -93.851469
where:
bonds (distance) C4'-P energy: -19.607
bonds (distance) P-C4' energy: -17.540
flat angles C4'-P-C4' energy: -18.655
flat angles P-C4'-P energy: -14.170
tors. eta vs tors. theta energy: -23.880
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 426
Temperature: 1.157143
Total energy: -288.603183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.603183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.723045 (E_RNA)
where:
Base-Base interactions energy: -202.580
where: short stacking energy: -80.374
Base-Backbone interact. energy: -0.110
local terms energy: -86.032360
where:
bonds (distance) C4'-P energy: -16.698
bonds (distance) P-C4' energy: -16.940
flat angles C4'-P-C4' energy: -20.888
flat angles P-C4'-P energy: -14.529
tors. eta vs tors. theta energy: -16.977
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 426
Temperature: 1.221429
Total energy: -270.003946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.003946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.065364 (E_RNA)
where:
Base-Base interactions energy: -192.606
where: short stacking energy: -82.728
Base-Backbone interact. energy: -0.227
local terms energy: -79.232162
where:
bonds (distance) C4'-P energy: -18.437
bonds (distance) P-C4' energy: -18.164
flat angles C4'-P-C4' energy: -15.907
flat angles P-C4'-P energy: -7.606
tors. eta vs tors. theta energy: -19.117
Dist. restrs. and SS energy: 2.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 426
Temperature: 1.285714
Total energy: -253.034579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.034579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.111812 (E_RNA)
where:
Base-Base interactions energy: -184.426
where: short stacking energy: -77.457
Base-Backbone interact. energy: 1.177
local terms energy: -69.862296
where:
bonds (distance) C4'-P energy: -10.815
bonds (distance) P-C4' energy: -8.617
flat angles C4'-P-C4' energy: -18.357
flat angles P-C4'-P energy: -12.809
tors. eta vs tors. theta energy: -19.264
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 426
Temperature: 1.350000
Total energy: -230.532968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.532968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.220809 (E_RNA)
where:
Base-Base interactions energy: -171.674
where: short stacking energy: -68.715
Base-Backbone interact. energy: -0.649
local terms energy: -67.897921
where:
bonds (distance) C4'-P energy: -9.926
bonds (distance) P-C4' energy: -15.951
flat angles C4'-P-C4' energy: -14.537
flat angles P-C4'-P energy: -11.448
tors. eta vs tors. theta energy: -16.035
Dist. restrs. and SS energy: 9.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -356.957186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.957186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.039571 (E_RNA)
where:
Base-Base interactions energy: -254.844
where: short stacking energy: -101.421
Base-Backbone interact. energy: -0.562
local terms energy: -101.633939
where:
bonds (distance) C4'-P energy: -18.701
bonds (distance) P-C4' energy: -20.524
flat angles C4'-P-C4' energy: -21.387
flat angles P-C4'-P energy: -14.598
tors. eta vs tors. theta energy: -26.425
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 427
Temperature: 0.964286
Total energy: -321.244090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.244090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.340266 (E_RNA)
where:
Base-Base interactions energy: -220.421
where: short stacking energy: -95.281
Base-Backbone interact. energy: -0.493
local terms energy: -100.426748
where:
bonds (distance) C4'-P energy: -20.851
bonds (distance) P-C4' energy: -15.842
flat angles C4'-P-C4' energy: -20.664
flat angles P-C4'-P energy: -18.598
tors. eta vs tors. theta energy: -24.472
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 427
Temperature: 1.028571
Total energy: -324.389863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.389863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.430968 (E_RNA)
where:
Base-Base interactions energy: -230.852
where: short stacking energy: -95.225
Base-Backbone interact. energy: -0.833
local terms energy: -92.745069
where:
bonds (distance) C4'-P energy: -18.833
bonds (distance) P-C4' energy: -16.714
flat angles C4'-P-C4' energy: -21.503
flat angles P-C4'-P energy: -15.114
tors. eta vs tors. theta energy: -20.579
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 427
Temperature: 1.092857
Total energy: -328.864439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.864439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.881518 (E_RNA)
where:
Base-Base interactions energy: -231.690
where: short stacking energy: -89.044
Base-Backbone interact. energy: 0.842
local terms energy: -98.033186
where:
bonds (distance) C4'-P energy: -18.304
bonds (distance) P-C4' energy: -22.593
flat angles C4'-P-C4' energy: -19.531
flat angles P-C4'-P energy: -12.802
tors. eta vs tors. theta energy: -24.804
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 427
Temperature: 1.157143
Total energy: -268.173984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.173984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.372730 (E_RNA)
where:
Base-Base interactions energy: -191.896
where: short stacking energy: -67.755
Base-Backbone interact. energy: -0.463
local terms energy: -76.012787
where:
bonds (distance) C4'-P energy: -11.700
bonds (distance) P-C4' energy: -15.024
flat angles C4'-P-C4' energy: -20.228
flat angles P-C4'-P energy: -12.433
tors. eta vs tors. theta energy: -16.627
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 427
Temperature: 1.221429
Total energy: -275.904181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.904181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.473277 (E_RNA)
where:
Base-Base interactions energy: -191.545
where: short stacking energy: -75.320
Base-Backbone interact. energy: -1.510
local terms energy: -84.418470
where:
bonds (distance) C4'-P energy: -18.474
bonds (distance) P-C4' energy: -18.118
flat angles C4'-P-C4' energy: -16.383
flat angles P-C4'-P energy: -11.675
tors. eta vs tors. theta energy: -19.768
Dist. restrs. and SS energy: 1.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 427
Temperature: 1.285714
Total energy: -260.822657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.822657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.075674 (E_RNA)
where:
Base-Base interactions energy: -183.714
where: short stacking energy: -61.812
Base-Backbone interact. energy: -0.052
local terms energy: -77.309453
where:
bonds (distance) C4'-P energy: -14.926
bonds (distance) P-C4' energy: -14.882
flat angles C4'-P-C4' energy: -17.083
flat angles P-C4'-P energy: -11.901
tors. eta vs tors. theta energy: -18.517
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 427
Temperature: 1.350000
Total energy: -257.254821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.254821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.986986 (E_RNA)
where:
Base-Base interactions energy: -189.015
where: short stacking energy: -66.843
Base-Backbone interact. energy: 1.515
local terms energy: -75.486425
where:
bonds (distance) C4'-P energy: -8.050
bonds (distance) P-C4' energy: -15.947
flat angles C4'-P-C4' energy: -18.736
flat angles P-C4'-P energy: -14.229
tors. eta vs tors. theta energy: -18.524
Dist. restrs. and SS energy: 5.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -345.038064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.038064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.154056 (E_RNA)
where:
Base-Base interactions energy: -237.746
where: short stacking energy: -100.442
Base-Backbone interact. energy: -0.706
local terms energy: -106.702138
where:
bonds (distance) C4'-P energy: -20.667
bonds (distance) P-C4' energy: -21.567
flat angles C4'-P-C4' energy: -22.497
flat angles P-C4'-P energy: -14.985
tors. eta vs tors. theta energy: -26.986
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 428
Temperature: 0.964286
Total energy: -327.609124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.609124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.665045 (E_RNA)
where:
Base-Base interactions energy: -226.583
where: short stacking energy: -80.689
Base-Backbone interact. energy: -1.866
local terms energy: -99.216045
where:
bonds (distance) C4'-P energy: -21.897
bonds (distance) P-C4' energy: -21.986
flat angles C4'-P-C4' energy: -18.592
flat angles P-C4'-P energy: -13.042
tors. eta vs tors. theta energy: -23.699
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 428
Temperature: 1.028571
Total energy: -324.966837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.966837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.017459 (E_RNA)
where:
Base-Base interactions energy: -231.944
where: short stacking energy: -91.816
Base-Backbone interact. energy: -0.973
local terms energy: -92.099858
where:
bonds (distance) C4'-P energy: -17.777
bonds (distance) P-C4' energy: -14.809
flat angles C4'-P-C4' energy: -22.681
flat angles P-C4'-P energy: -12.653
tors. eta vs tors. theta energy: -24.180
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 428
Temperature: 1.092857
Total energy: -310.043148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.043148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.236455 (E_RNA)
where:
Base-Base interactions energy: -224.676
where: short stacking energy: -89.453
Base-Backbone interact. energy: -0.822
local terms energy: -84.738318
where:
bonds (distance) C4'-P energy: -12.486
bonds (distance) P-C4' energy: -20.559
flat angles C4'-P-C4' energy: -20.491
flat angles P-C4'-P energy: -8.408
tors. eta vs tors. theta energy: -22.794
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 428
Temperature: 1.157143
Total energy: -269.194966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.194966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.352034 (E_RNA)
where:
Base-Base interactions energy: -195.234
where: short stacking energy: -79.422
Base-Backbone interact. energy: -0.411
local terms energy: -75.706722
where:
bonds (distance) C4'-P energy: -14.966
bonds (distance) P-C4' energy: -18.829
flat angles C4'-P-C4' energy: -12.922
flat angles P-C4'-P energy: -12.592
tors. eta vs tors. theta energy: -16.397
Dist. restrs. and SS energy: 2.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 428
Temperature: 1.221429
Total energy: -278.538147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.538147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.828120 (E_RNA)
where:
Base-Base interactions energy: -205.457
where: short stacking energy: -75.879
Base-Backbone interact. energy: 0.328
local terms energy: -73.698800
where:
bonds (distance) C4'-P energy: -20.461
bonds (distance) P-C4' energy: -11.737
flat angles C4'-P-C4' energy: -16.728
flat angles P-C4'-P energy: -5.623
tors. eta vs tors. theta energy: -19.150
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 428
Temperature: 1.285714
Total energy: -245.778045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.778045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.917647 (E_RNA)
where:
Base-Base interactions energy: -183.391
where: short stacking energy: -61.703
Base-Backbone interact. energy: -0.466
local terms energy: -67.060681
where:
bonds (distance) C4'-P energy: -14.683
bonds (distance) P-C4' energy: -7.478
flat angles C4'-P-C4' energy: -18.307
flat angles P-C4'-P energy: -13.230
tors. eta vs tors. theta energy: -13.364
Dist. restrs. and SS energy: 5.140 (S_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: 428
Temperature: 1.350000
Total energy: -249.027103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.027103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.151622 (E_RNA)
where:
Base-Base interactions energy: -186.656
where: short stacking energy: -66.734
Base-Backbone interact. energy: 0.731
local terms energy: -63.226661
where:
bonds (distance) C4'-P energy: -10.910
bonds (distance) P-C4' energy: -18.037
flat angles C4'-P-C4' energy: -9.149
flat angles P-C4'-P energy: -9.144
tors. eta vs tors. theta energy: -15.986
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -331.567545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.567545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.644315 (E_RNA)
where:
Base-Base interactions energy: -246.008
where: short stacking energy: -100.702
Base-Backbone interact. energy: -0.195
local terms energy: -85.441717
where:
bonds (distance) C4'-P energy: -14.032
bonds (distance) P-C4' energy: -17.354
flat angles C4'-P-C4' energy: -17.383
flat angles P-C4'-P energy: -10.368
tors. eta vs tors. theta energy: -26.305
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 429
Temperature: 0.964286
Total energy: -340.327756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.327756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.329035 (E_RNA)
where:
Base-Base interactions energy: -249.126
where: short stacking energy: -90.400
Base-Backbone interact. energy: -0.065
local terms energy: -91.137397
where:
bonds (distance) C4'-P energy: -19.903
bonds (distance) P-C4' energy: -17.673
flat angles C4'-P-C4' energy: -17.082
flat angles P-C4'-P energy: -13.601
tors. eta vs tors. theta energy: -22.879
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 429
Temperature: 1.028571
Total energy: -311.508179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.508179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.782003 (E_RNA)
where:
Base-Base interactions energy: -221.515
where: short stacking energy: -83.942
Base-Backbone interact. energy: -1.078
local terms energy: -89.189288
where:
bonds (distance) C4'-P energy: -19.434
bonds (distance) P-C4' energy: -14.692
flat angles C4'-P-C4' energy: -21.628
flat angles P-C4'-P energy: -11.986
tors. eta vs tors. theta energy: -21.450
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 429
Temperature: 1.092857
Total energy: -313.392607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.392607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.440460 (E_RNA)
where:
Base-Base interactions energy: -221.588
where: short stacking energy: -86.551
Base-Backbone interact. energy: -0.967
local terms energy: -90.885492
where:
bonds (distance) C4'-P energy: -18.934
bonds (distance) P-C4' energy: -17.546
flat angles C4'-P-C4' energy: -21.455
flat angles P-C4'-P energy: -11.794
tors. eta vs tors. theta energy: -21.157
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 429
Temperature: 1.157143
Total energy: -270.697070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.697070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.944413 (E_RNA)
where:
Base-Base interactions energy: -179.785
where: short stacking energy: -72.302
Base-Backbone interact. energy: 0.157
local terms energy: -92.316084
where:
bonds (distance) C4'-P energy: -17.823
bonds (distance) P-C4' energy: -21.191
flat angles C4'-P-C4' energy: -20.358
flat angles P-C4'-P energy: -14.053
tors. eta vs tors. theta energy: -18.891
Dist. restrs. and SS energy: 1.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 429
Temperature: 1.221429
Total energy: -284.017406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.017406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.275405 (E_RNA)
where:
Base-Base interactions energy: -204.897
where: short stacking energy: -74.859
Base-Backbone interact. energy: -0.656
local terms energy: -78.722505
where:
bonds (distance) C4'-P energy: -11.290
bonds (distance) P-C4' energy: -17.374
flat angles C4'-P-C4' energy: -18.177
flat angles P-C4'-P energy: -10.834
tors. eta vs tors. theta energy: -21.048
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 429
Temperature: 1.285714
Total energy: -229.394648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.394648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.532891 (E_RNA)
where:
Base-Base interactions energy: -175.453
where: short stacking energy: -59.698
Base-Backbone interact. energy: -0.039
local terms energy: -61.040776
where:
bonds (distance) C4'-P energy: -10.020
bonds (distance) P-C4' energy: -15.872
flat angles C4'-P-C4' energy: -19.365
flat angles P-C4'-P energy: -7.912
tors. eta vs tors. theta energy: -7.871
Dist. restrs. and SS energy: 7.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -261.525383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.525383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.877771 (E_RNA)
where:
Base-Base interactions energy: -185.511
where: short stacking energy: -68.869
Base-Backbone interact. energy: 0.351
local terms energy: -76.717634
where:
bonds (distance) C4'-P energy: -14.028
bonds (distance) P-C4' energy: -13.077
flat angles C4'-P-C4' energy: -19.683
flat angles P-C4'-P energy: -11.569
tors. eta vs tors. theta energy: -18.361
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 430
Temperature: 0.900000
Total energy: -340.909086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.909086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.929502 (E_RNA)
where:
Base-Base interactions energy: -241.397
where: short stacking energy: -92.220
Base-Backbone interact. energy: 1.444
local terms energy: -100.976650
where:
bonds (distance) C4'-P energy: -21.481
bonds (distance) P-C4' energy: -20.570
flat angles C4'-P-C4' energy: -20.344
flat angles P-C4'-P energy: -16.224
tors. eta vs tors. theta energy: -22.358
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 430
Temperature: 0.964286
Total energy: -339.849997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.849997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.117659 (E_RNA)
where:
Base-Base interactions energy: -240.201
where: short stacking energy: -96.218
Base-Backbone interact. energy: -0.793
local terms energy: -99.124262
where:
bonds (distance) C4'-P energy: -15.320
bonds (distance) P-C4' energy: -20.646
flat angles C4'-P-C4' energy: -22.190
flat angles P-C4'-P energy: -15.287
tors. eta vs tors. theta energy: -25.681
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 430
Temperature: 1.028571
Total energy: -326.474260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.474260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.633333 (E_RNA)
where:
Base-Base interactions energy: -233.304
where: short stacking energy: -94.903
Base-Backbone interact. energy: -0.042
local terms energy: -93.287703
where:
bonds (distance) C4'-P energy: -15.902
bonds (distance) P-C4' energy: -22.145
flat angles C4'-P-C4' energy: -18.245
flat angles P-C4'-P energy: -14.257
tors. eta vs tors. theta energy: -22.738
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 430
Temperature: 1.092857
Total energy: -314.717071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.717071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.922897 (E_RNA)
where:
Base-Base interactions energy: -227.290
where: short stacking energy: -92.055
Base-Backbone interact. energy: -0.465
local terms energy: -87.167993
where:
bonds (distance) C4'-P energy: -12.253
bonds (distance) P-C4' energy: -18.299
flat angles C4'-P-C4' energy: -16.097
flat angles P-C4'-P energy: -16.167
tors. eta vs tors. theta energy: -24.352
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 430
Temperature: 1.157143
Total energy: -287.778881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.778881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.800627 (E_RNA)
where:
Base-Base interactions energy: -205.762
where: short stacking energy: -83.510
Base-Backbone interact. energy: 0.965
local terms energy: -83.003696
where:
bonds (distance) C4'-P energy: -18.933
bonds (distance) P-C4' energy: -14.513
flat angles C4'-P-C4' energy: -19.256
flat angles P-C4'-P energy: -7.879
tors. eta vs tors. theta energy: -22.423
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 430
Temperature: 1.221429
Total energy: -258.115883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.115883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.026819 (E_RNA)
where:
Base-Base interactions energy: -189.948
where: short stacking energy: -77.469
Base-Backbone interact. energy: 0.206
local terms energy: -69.284986
where:
bonds (distance) C4'-P energy: -13.856
bonds (distance) P-C4' energy: -20.249
flat angles C4'-P-C4' energy: -10.400
flat angles P-C4'-P energy: -10.961
tors. eta vs tors. theta energy: -13.819
Dist. restrs. and SS energy: 0.911 (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: 1
=====================================
Write number: 430
Temperature: 1.285714
Total energy: -236.610395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.610395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.890112 (E_RNA)
where:
Base-Base interactions energy: -192.228
where: short stacking energy: -65.240
Base-Backbone interact. energy: 2.349
local terms energy: -51.010891
where:
bonds (distance) C4'-P energy: -6.956
bonds (distance) P-C4' energy: -10.169
flat angles C4'-P-C4' energy: -10.876
flat angles P-C4'-P energy: -8.653
tors. eta vs tors. theta energy: -14.358
Dist. restrs. and SS energy: 4.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -241.586099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.586099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.756801 (E_RNA)
where:
Base-Base interactions energy: -168.597
where: short stacking energy: -61.521
Base-Backbone interact. energy: 1.701
local terms energy: -74.860397
where:
bonds (distance) C4'-P energy: -13.701
bonds (distance) P-C4' energy: -20.376
flat angles C4'-P-C4' energy: -13.135
flat angles P-C4'-P energy: -12.037
tors. eta vs tors. theta energy: -15.611
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -345.358088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.358088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.358519 (E_RNA)
where:
Base-Base interactions energy: -244.616
where: short stacking energy: -99.428
Base-Backbone interact. energy: 2.755
local terms energy: -103.497116
where:
bonds (distance) C4'-P energy: -21.674
bonds (distance) P-C4' energy: -20.910
flat angles C4'-P-C4' energy: -22.072
flat angles P-C4'-P energy: -12.389
tors. eta vs tors. theta energy: -26.452
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 431
Temperature: 0.964286
Total energy: -320.077662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.077662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.150530 (E_RNA)
where:
Base-Base interactions energy: -228.657
where: short stacking energy: -83.934
Base-Backbone interact. energy: -0.850
local terms energy: -90.643260
where:
bonds (distance) C4'-P energy: -19.476
bonds (distance) P-C4' energy: -17.778
flat angles C4'-P-C4' energy: -19.022
flat angles P-C4'-P energy: -13.070
tors. eta vs tors. theta energy: -21.297
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 431
Temperature: 1.028571
Total energy: -329.457974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.457974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.540329 (E_RNA)
where:
Base-Base interactions energy: -236.825
where: short stacking energy: -92.345
Base-Backbone interact. energy: -0.451
local terms energy: -92.263998
where:
bonds (distance) C4'-P energy: -14.362
bonds (distance) P-C4' energy: -21.366
flat angles C4'-P-C4' energy: -19.545
flat angles P-C4'-P energy: -12.840
tors. eta vs tors. theta energy: -24.151
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 431
Temperature: 1.092857
Total energy: -327.557606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.557606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.676789 (E_RNA)
where:
Base-Base interactions energy: -228.207
where: short stacking energy: -94.992
Base-Backbone interact. energy: -0.163
local terms energy: -99.306548
where:
bonds (distance) C4'-P energy: -17.907
bonds (distance) P-C4' energy: -18.007
flat angles C4'-P-C4' energy: -22.470
flat angles P-C4'-P energy: -16.739
tors. eta vs tors. theta energy: -24.183
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 431
Temperature: 1.157143
Total energy: -292.791233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.791233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.282347 (E_RNA)
where:
Base-Base interactions energy: -214.510
where: short stacking energy: -82.057
Base-Backbone interact. energy: -0.055
local terms energy: -78.717028
where:
bonds (distance) C4'-P energy: -9.531
bonds (distance) P-C4' energy: -18.649
flat angles C4'-P-C4' energy: -18.727
flat angles P-C4'-P energy: -13.086
tors. eta vs tors. theta energy: -18.724
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 431
Temperature: 1.221429
Total energy: -262.406240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.406240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.322545 (E_RNA)
where:
Base-Base interactions energy: -193.776
where: short stacking energy: -68.935
Base-Backbone interact. energy: 0.315
local terms energy: -72.861108
where:
bonds (distance) C4'-P energy: -11.510
bonds (distance) P-C4' energy: -20.023
flat angles C4'-P-C4' energy: -14.742
flat angles P-C4'-P energy: -8.350
tors. eta vs tors. theta energy: -18.236
Dist. restrs. and SS energy: 3.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 431
Temperature: 1.285714
Total energy: -218.359358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.359358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.312012 (E_RNA)
where:
Base-Base interactions energy: -162.938
where: short stacking energy: -59.433
Base-Backbone interact. energy: -0.511
local terms energy: -63.862336
where:
bonds (distance) C4'-P energy: -15.339
bonds (distance) P-C4' energy: -11.588
flat angles C4'-P-C4' energy: -15.071
flat angles P-C4'-P energy: -11.702
tors. eta vs tors. theta energy: -10.163
Dist. restrs. and SS energy: 8.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -257.602442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.602442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.660452 (E_RNA)
where:
Base-Base interactions energy: -180.930
where: short stacking energy: -66.027
Base-Backbone interact. energy: 2.467
local terms energy: -79.197831
where:
bonds (distance) C4'-P energy: -19.198
bonds (distance) P-C4' energy: -17.154
flat angles C4'-P-C4' energy: -17.386
flat angles P-C4'-P energy: -14.695
tors. eta vs tors. theta energy: -10.765
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 432
Temperature: 0.900000
Total energy: -343.283913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.283913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.402350 (E_RNA)
where:
Base-Base interactions energy: -243.765
where: short stacking energy: -92.818
Base-Backbone interact. energy: 0.710
local terms energy: -100.347333
where:
bonds (distance) C4'-P energy: -18.930
bonds (distance) P-C4' energy: -17.063
flat angles C4'-P-C4' energy: -23.342
flat angles P-C4'-P energy: -15.604
tors. eta vs tors. theta energy: -25.408
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 432
Temperature: 0.964286
Total energy: -313.958689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.958689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.028326 (E_RNA)
where:
Base-Base interactions energy: -228.685
where: short stacking energy: -81.549
Base-Backbone interact. energy: -0.868
local terms energy: -84.474944
where:
bonds (distance) C4'-P energy: -15.351
bonds (distance) P-C4' energy: -18.499
flat angles C4'-P-C4' energy: -16.138
flat angles P-C4'-P energy: -12.945
tors. eta vs tors. theta energy: -21.542
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 432
Temperature: 1.028571
Total energy: -310.165855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.165855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.352651 (E_RNA)
where:
Base-Base interactions energy: -223.575
where: short stacking energy: -84.098
Base-Backbone interact. energy: 0.271
local terms energy: -87.048482
where:
bonds (distance) C4'-P energy: -18.006
bonds (distance) P-C4' energy: -20.135
flat angles C4'-P-C4' energy: -20.295
flat angles P-C4'-P energy: -7.825
tors. eta vs tors. theta energy: -20.787
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 432
Temperature: 1.092857
Total energy: -316.929250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.929250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.953066 (E_RNA)
where:
Base-Base interactions energy: -223.031
where: short stacking energy: -88.332
Base-Backbone interact. energy: -1.422
local terms energy: -92.500197
where:
bonds (distance) C4'-P energy: -21.893
bonds (distance) P-C4' energy: -17.421
flat angles C4'-P-C4' energy: -16.627
flat angles P-C4'-P energy: -12.106
tors. eta vs tors. theta energy: -24.454
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 432
Temperature: 1.157143
Total energy: -284.895513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.895513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.903821 (E_RNA)
where:
Base-Base interactions energy: -202.226
where: short stacking energy: -80.228
Base-Backbone interact. energy: -0.598
local terms energy: -82.079540
where:
bonds (distance) C4'-P energy: -17.543
bonds (distance) P-C4' energy: -17.974
flat angles C4'-P-C4' energy: -11.488
flat angles P-C4'-P energy: -17.855
tors. eta vs tors. theta energy: -17.221
Dist. restrs. and SS energy: 0.008 (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: 432
Temperature: 1.221429
Total energy: -249.762047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.762047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.337445 (E_RNA)
where:
Base-Base interactions energy: -185.720
where: short stacking energy: -66.003
Base-Backbone interact. energy: -0.887
local terms energy: -64.730670
where:
bonds (distance) C4'-P energy: -12.375
bonds (distance) P-C4' energy: -15.611
flat angles C4'-P-C4' energy: -12.726
flat angles P-C4'-P energy: -11.872
tors. eta vs tors. theta energy: -12.146
Dist. restrs. and SS energy: 1.575 (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: 432
Temperature: 1.285714
Total energy: -261.528968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.528968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.627609 (E_RNA)
where:
Base-Base interactions energy: -197.665
where: short stacking energy: -73.343
Base-Backbone interact. energy: -0.403
local terms energy: -63.559353
where:
bonds (distance) C4'-P energy: -8.795
bonds (distance) P-C4' energy: -13.812
flat angles C4'-P-C4' energy: -19.664
flat angles P-C4'-P energy: -7.987
tors. eta vs tors. theta energy: -13.301
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -230.321178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.321178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.428542 (E_RNA)
where:
Base-Base interactions energy: -168.215
where: short stacking energy: -69.407
Base-Backbone interact. energy: -0.224
local terms energy: -72.989581
where:
bonds (distance) C4'-P energy: -11.145
bonds (distance) P-C4' energy: -15.162
flat angles C4'-P-C4' energy: -16.387
flat angles P-C4'-P energy: -9.502
tors. eta vs tors. theta energy: -20.794
Dist. restrs. and SS energy: 11.107 (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: 5
=====================================
Write number: 433
Temperature: 0.900000
Total energy: -353.104345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.104345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.167273 (E_RNA)
where:
Base-Base interactions energy: -258.487
where: short stacking energy: -101.832
Base-Backbone interact. energy: 4.793
local terms energy: -99.473188
where:
bonds (distance) C4'-P energy: -19.364
bonds (distance) P-C4' energy: -20.372
flat angles C4'-P-C4' energy: -20.219
flat angles P-C4'-P energy: -13.530
tors. eta vs tors. theta energy: -25.988
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 433
Temperature: 0.964286
Total energy: -318.596825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.596825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.596825 (E_RNA)
where:
Base-Base interactions energy: -226.636
where: short stacking energy: -84.872
Base-Backbone interact. energy: -1.220
local terms energy: -90.740822
where:
bonds (distance) C4'-P energy: -16.392
bonds (distance) P-C4' energy: -20.466
flat angles C4'-P-C4' energy: -19.611
flat angles P-C4'-P energy: -13.971
tors. eta vs tors. theta energy: -20.301
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 433
Temperature: 1.028571
Total energy: -308.853246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.853246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.009174 (E_RNA)
where:
Base-Base interactions energy: -220.995
where: short stacking energy: -88.534
Base-Backbone interact. energy: -0.502
local terms energy: -87.512543
where:
bonds (distance) C4'-P energy: -12.341
bonds (distance) P-C4' energy: -17.825
flat angles C4'-P-C4' energy: -21.242
flat angles P-C4'-P energy: -15.661
tors. eta vs tors. theta energy: -20.444
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 433
Temperature: 1.092857
Total energy: -292.545761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.545761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.720320 (E_RNA)
where:
Base-Base interactions energy: -223.288
where: short stacking energy: -88.396
Base-Backbone interact. energy: -0.863
local terms energy: -68.569394
where:
bonds (distance) C4'-P energy: -8.363
bonds (distance) P-C4' energy: -15.623
flat angles C4'-P-C4' energy: -15.122
flat angles P-C4'-P energy: -9.838
tors. eta vs tors. theta energy: -19.624
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 433
Temperature: 1.157143
Total energy: -301.852247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.852247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.684810 (E_RNA)
where:
Base-Base interactions energy: -215.192
where: short stacking energy: -77.198
Base-Backbone interact. energy: 1.891
local terms energy: -89.383917
where:
bonds (distance) C4'-P energy: -19.185
bonds (distance) P-C4' energy: -17.226
flat angles C4'-P-C4' energy: -18.362
flat angles P-C4'-P energy: -13.242
tors. eta vs tors. theta energy: -21.368
Dist. restrs. and SS energy: 0.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 433
Temperature: 1.221429
Total energy: -267.794674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.794674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.012576 (E_RNA)
where:
Base-Base interactions energy: -189.032
where: short stacking energy: -72.553
Base-Backbone interact. energy: 0.413
local terms energy: -79.394189
where:
bonds (distance) C4'-P energy: -14.944
bonds (distance) P-C4' energy: -18.810
flat angles C4'-P-C4' energy: -16.636
flat angles P-C4'-P energy: -11.572
tors. eta vs tors. theta energy: -17.432
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 433
Temperature: 1.285714
Total energy: -232.439412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.439412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.162857 (E_RNA)
where:
Base-Base interactions energy: -164.912
where: short stacking energy: -60.418
Base-Backbone interact. energy: 1.624
local terms energy: -71.874170
where:
bonds (distance) C4'-P energy: -16.399
bonds (distance) P-C4' energy: -10.595
flat angles C4'-P-C4' energy: -18.816
flat angles P-C4'-P energy: -11.789
tors. eta vs tors. theta energy: -14.274
Dist. restrs. and SS energy: 2.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -205.574623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.574623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.292710 (E_RNA)
where:
Base-Base interactions energy: -161.171
where: short stacking energy: -62.714
Base-Backbone interact. energy: -0.211
local terms energy: -54.910722
where:
bonds (distance) C4'-P energy: -16.082
bonds (distance) P-C4' energy: -16.147
flat angles C4'-P-C4' energy: -9.820
flat angles P-C4'-P energy: -4.908
tors. eta vs tors. theta energy: -7.954
Dist. restrs. and SS energy: 10.718 (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: 5
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -341.515563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.515563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.572941 (E_RNA)
where:
Base-Base interactions energy: -247.174
where: short stacking energy: -93.825
Base-Backbone interact. energy: -0.442
local terms energy: -93.956550
where:
bonds (distance) C4'-P energy: -11.854
bonds (distance) P-C4' energy: -21.538
flat angles C4'-P-C4' energy: -21.888
flat angles P-C4'-P energy: -13.365
tors. eta vs tors. theta energy: -25.311
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 434
Temperature: 0.964286
Total energy: -316.627324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.627324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.708665 (E_RNA)
where:
Base-Base interactions energy: -218.984
where: short stacking energy: -88.202
Base-Backbone interact. energy: -0.086
local terms energy: -97.638332
where:
bonds (distance) C4'-P energy: -21.389
bonds (distance) P-C4' energy: -19.156
flat angles C4'-P-C4' energy: -17.402
flat angles P-C4'-P energy: -16.640
tors. eta vs tors. theta energy: -23.052
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 434
Temperature: 1.028571
Total energy: -306.521054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.521054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.895229 (E_RNA)
where:
Base-Base interactions energy: -219.889
where: short stacking energy: -93.429
Base-Backbone interact. energy: -0.306
local terms energy: -86.700700
where:
bonds (distance) C4'-P energy: -16.134
bonds (distance) P-C4' energy: -21.963
flat angles C4'-P-C4' energy: -15.231
flat angles P-C4'-P energy: -13.319
tors. eta vs tors. theta energy: -20.054
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 434
Temperature: 1.092857
Total energy: -300.614530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.614530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.763873 (E_RNA)
where:
Base-Base interactions energy: -218.956
where: short stacking energy: -81.809
Base-Backbone interact. energy: -0.998
local terms energy: -80.809292
where:
bonds (distance) C4'-P energy: -18.076
bonds (distance) P-C4' energy: -20.200
flat angles C4'-P-C4' energy: -15.901
flat angles P-C4'-P energy: -8.226
tors. eta vs tors. theta energy: -18.406
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 434
Temperature: 1.157143
Total energy: -262.174777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.174777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.222539 (E_RNA)
where:
Base-Base interactions energy: -188.388
where: short stacking energy: -65.955
Base-Backbone interact. energy: 0.329
local terms energy: -74.163705
where:
bonds (distance) C4'-P energy: -18.888
bonds (distance) P-C4' energy: -16.551
flat angles C4'-P-C4' energy: -17.367
flat angles P-C4'-P energy: -6.882
tors. eta vs tors. theta energy: -14.477
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 434
Temperature: 1.221429
Total energy: -290.842012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.842012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.986040 (E_RNA)
where:
Base-Base interactions energy: -205.420
where: short stacking energy: -77.606
Base-Backbone interact. energy: -0.896
local terms energy: -84.669612
where:
bonds (distance) C4'-P energy: -19.625
bonds (distance) P-C4' energy: -16.692
flat angles C4'-P-C4' energy: -22.838
flat angles P-C4'-P energy: -7.703
tors. eta vs tors. theta energy: -17.812
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 434
Temperature: 1.285714
Total energy: -223.790406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.790406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.308404 (E_RNA)
where:
Base-Base interactions energy: -172.246
where: short stacking energy: -61.154
Base-Backbone interact. energy: -0.128
local terms energy: -56.934886
where:
bonds (distance) C4'-P energy: -10.811
bonds (distance) P-C4' energy: -13.048
flat angles C4'-P-C4' energy: -12.638
flat angles P-C4'-P energy: -9.002
tors. eta vs tors. theta energy: -11.436
Dist. restrs. and SS energy: 5.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -212.814659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.814659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.228172 (E_RNA)
where:
Base-Base interactions energy: -139.666
where: short stacking energy: -51.167
Base-Backbone interact. energy: -1.892
local terms energy: -73.669375
where:
bonds (distance) C4'-P energy: -15.643
bonds (distance) P-C4' energy: -13.438
flat angles C4'-P-C4' energy: -17.363
flat angles P-C4'-P energy: -13.475
tors. eta vs tors. theta energy: -13.751
Dist. restrs. and SS energy: 2.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -342.200353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.200353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.200353 (E_RNA)
where:
Base-Base interactions energy: -240.454
where: short stacking energy: -92.539
Base-Backbone interact. energy: -0.407
local terms energy: -101.339119
where:
bonds (distance) C4'-P energy: -18.175
bonds (distance) P-C4' energy: -22.440
flat angles C4'-P-C4' energy: -22.476
flat angles P-C4'-P energy: -13.640
tors. eta vs tors. theta energy: -24.608
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 435
Temperature: 0.964286
Total energy: -311.060345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.060345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.071512 (E_RNA)
where:
Base-Base interactions energy: -224.240
where: short stacking energy: -86.226
Base-Backbone interact. energy: -0.745
local terms energy: -86.086638
where:
bonds (distance) C4'-P energy: -17.134
bonds (distance) P-C4' energy: -17.592
flat angles C4'-P-C4' energy: -18.042
flat angles P-C4'-P energy: -15.399
tors. eta vs tors. theta energy: -17.920
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 435
Temperature: 1.028571
Total energy: -311.596078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.596078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.857229 (E_RNA)
where:
Base-Base interactions energy: -224.948
where: short stacking energy: -90.262
Base-Backbone interact. energy: -0.655
local terms energy: -86.254903
where:
bonds (distance) C4'-P energy: -15.355
bonds (distance) P-C4' energy: -16.025
flat angles C4'-P-C4' energy: -15.326
flat angles P-C4'-P energy: -14.351
tors. eta vs tors. theta energy: -25.197
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 435
Temperature: 1.092857
Total energy: -300.141239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.141239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.242187 (E_RNA)
where:
Base-Base interactions energy: -211.319
where: short stacking energy: -78.809
Base-Backbone interact. energy: -0.294
local terms energy: -88.628492
where:
bonds (distance) C4'-P energy: -18.715
bonds (distance) P-C4' energy: -17.290
flat angles C4'-P-C4' energy: -20.313
flat angles P-C4'-P energy: -14.849
tors. eta vs tors. theta energy: -17.461
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 435
Temperature: 1.157143
Total energy: -266.582124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.582124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.808860 (E_RNA)
where:
Base-Base interactions energy: -188.967
where: short stacking energy: -59.183
Base-Backbone interact. energy: -0.254
local terms energy: -77.587433
where:
bonds (distance) C4'-P energy: -21.864
bonds (distance) P-C4' energy: -17.293
flat angles C4'-P-C4' energy: -19.122
flat angles P-C4'-P energy: -11.911
tors. eta vs tors. theta energy: -7.397
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 435
Temperature: 1.221429
Total energy: -292.814788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.814788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.821550 (E_RNA)
where:
Base-Base interactions energy: -215.886
where: short stacking energy: -85.390
Base-Backbone interact. energy: -0.523
local terms energy: -76.412917
where:
bonds (distance) C4'-P energy: -14.736
bonds (distance) P-C4' energy: -13.272
flat angles C4'-P-C4' energy: -16.473
flat angles P-C4'-P energy: -14.413
tors. eta vs tors. theta energy: -17.519
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 435
Temperature: 1.285714
Total energy: -240.881903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.881903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.271355 (E_RNA)
where:
Base-Base interactions energy: -184.602
where: short stacking energy: -66.215
Base-Backbone interact. energy: -0.485
local terms energy: -64.184555
where:
bonds (distance) C4'-P energy: -10.630
bonds (distance) P-C4' energy: -13.130
flat angles C4'-P-C4' energy: -16.904
flat angles P-C4'-P energy: -4.331
tors. eta vs tors. theta energy: -19.189
Dist. restrs. and SS energy: 8.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 435
Temperature: 1.350000
Total energy: -232.733202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.733202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.562509 (E_RNA)
where:
Base-Base interactions energy: -171.187
where: short stacking energy: -68.756
Base-Backbone interact. energy: 2.845
local terms energy: -65.220683
where:
bonds (distance) C4'-P energy: -12.032
bonds (distance) P-C4' energy: -8.733
flat angles C4'-P-C4' energy: -13.248
flat angles P-C4'-P energy: -16.221
tors. eta vs tors. theta energy: -14.986
Dist. restrs. and SS energy: 0.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -353.633411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.633411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.910843 (E_RNA)
where:
Base-Base interactions energy: -249.748
where: short stacking energy: -109.501
Base-Backbone interact. energy: 0.058
local terms energy: -104.220897
where:
bonds (distance) C4'-P energy: -21.040
bonds (distance) P-C4' energy: -22.603
flat angles C4'-P-C4' energy: -18.206
flat angles P-C4'-P energy: -16.420
tors. eta vs tors. theta energy: -25.952
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 436
Temperature: 0.964286
Total energy: -294.198295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.198295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.287272 (E_RNA)
where:
Base-Base interactions energy: -209.222
where: short stacking energy: -76.041
Base-Backbone interact. energy: 3.202
local terms energy: -88.267239
where:
bonds (distance) C4'-P energy: -18.018
bonds (distance) P-C4' energy: -20.722
flat angles C4'-P-C4' energy: -21.317
flat angles P-C4'-P energy: -13.426
tors. eta vs tors. theta energy: -14.784
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 436
Temperature: 1.028571
Total energy: -298.171016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.171016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.228564 (E_RNA)
where:
Base-Base interactions energy: -214.749
where: short stacking energy: -86.888
Base-Backbone interact. energy: -1.578
local terms energy: -81.901949
where:
bonds (distance) C4'-P energy: -15.853
bonds (distance) P-C4' energy: -14.502
flat angles C4'-P-C4' energy: -20.164
flat angles P-C4'-P energy: -11.001
tors. eta vs tors. theta energy: -20.381
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 436
Temperature: 1.092857
Total energy: -302.306420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.306420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.499161 (E_RNA)
where:
Base-Base interactions energy: -218.396
where: short stacking energy: -89.637
Base-Backbone interact. energy: 0.204
local terms energy: -84.307173
where:
bonds (distance) C4'-P energy: -14.245
bonds (distance) P-C4' energy: -17.977
flat angles C4'-P-C4' energy: -15.658
flat angles P-C4'-P energy: -13.763
tors. eta vs tors. theta energy: -22.665
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 436
Temperature: 1.157143
Total energy: -291.254897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.254897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.269344 (E_RNA)
where:
Base-Base interactions energy: -211.912
where: short stacking energy: -71.215
Base-Backbone interact. energy: -0.369
local terms energy: -78.988218
where:
bonds (distance) C4'-P energy: -10.003
bonds (distance) P-C4' energy: -20.031
flat angles C4'-P-C4' energy: -18.469
flat angles P-C4'-P energy: -13.484
tors. eta vs tors. theta energy: -17.001
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 436
Temperature: 1.221429
Total energy: -277.174155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.174155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.174155 (E_RNA)
where:
Base-Base interactions energy: -193.806
where: short stacking energy: -71.999
Base-Backbone interact. energy: 1.438
local terms energy: -84.806395
where:
bonds (distance) C4'-P energy: -16.313
bonds (distance) P-C4' energy: -18.544
flat angles C4'-P-C4' energy: -19.050
flat angles P-C4'-P energy: -12.828
tors. eta vs tors. theta energy: -18.072
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 436
Temperature: 1.285714
Total energy: -251.873732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.873732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.517870 (E_RNA)
where:
Base-Base interactions energy: -184.006
where: short stacking energy: -65.449
Base-Backbone interact. energy: -0.609
local terms energy: -75.903095
where:
bonds (distance) C4'-P energy: -12.900
bonds (distance) P-C4' energy: -20.074
flat angles C4'-P-C4' energy: -17.518
flat angles P-C4'-P energy: -6.084
tors. eta vs tors. theta energy: -19.327
Dist. restrs. and SS energy: 8.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -274.900686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.900686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.772104 (E_RNA)
where:
Base-Base interactions energy: -195.845
where: short stacking energy: -82.892
Base-Backbone interact. energy: -0.528
local terms energy: -81.398978
where:
bonds (distance) C4'-P energy: -18.663
bonds (distance) P-C4' energy: -16.653
flat angles C4'-P-C4' energy: -12.708
flat angles P-C4'-P energy: -11.571
tors. eta vs tors. theta energy: -21.804
Dist. restrs. and SS energy: 2.871 (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: 5
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -358.934341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.934341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.039736 (E_RNA)
where:
Base-Base interactions energy: -257.761
where: short stacking energy: -108.149
Base-Backbone interact. energy: 1.866
local terms energy: -103.145500
where:
bonds (distance) C4'-P energy: -20.134
bonds (distance) P-C4' energy: -18.190
flat angles C4'-P-C4' energy: -23.385
flat angles P-C4'-P energy: -14.017
tors. eta vs tors. theta energy: -27.420
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 437
Temperature: 0.964286
Total energy: -306.807725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.807725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.853364 (E_RNA)
where:
Base-Base interactions energy: -217.745
where: short stacking energy: -84.212
Base-Backbone interact. energy: -1.314
local terms energy: -87.793940
where:
bonds (distance) C4'-P energy: -14.565
bonds (distance) P-C4' energy: -16.114
flat angles C4'-P-C4' energy: -21.994
flat angles P-C4'-P energy: -14.340
tors. eta vs tors. theta energy: -20.781
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 437
Temperature: 1.028571
Total energy: -302.950042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.950042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.031468 (E_RNA)
where:
Base-Base interactions energy: -207.948
where: short stacking energy: -83.204
Base-Backbone interact. energy: 0.715
local terms energy: -95.797540
where:
bonds (distance) C4'-P energy: -13.262
bonds (distance) P-C4' energy: -23.519
flat angles C4'-P-C4' energy: -20.679
flat angles P-C4'-P energy: -16.241
tors. eta vs tors. theta energy: -22.097
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 437
Temperature: 1.092857
Total energy: -305.690495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.690495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.752668 (E_RNA)
where:
Base-Base interactions energy: -223.673
where: short stacking energy: -85.320
Base-Backbone interact. energy: -0.332
local terms energy: -81.747401
where:
bonds (distance) C4'-P energy: -13.784
bonds (distance) P-C4' energy: -18.382
flat angles C4'-P-C4' energy: -19.218
flat angles P-C4'-P energy: -11.794
tors. eta vs tors. theta energy: -18.569
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 437
Temperature: 1.157143
Total energy: -303.063553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.063553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.179362 (E_RNA)
where:
Base-Base interactions energy: -213.439
where: short stacking energy: -79.177
Base-Backbone interact. energy: -0.462
local terms energy: -89.277996
where:
bonds (distance) C4'-P energy: -21.807
bonds (distance) P-C4' energy: -19.247
flat angles C4'-P-C4' energy: -16.706
flat angles P-C4'-P energy: -12.131
tors. eta vs tors. theta energy: -19.387
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 437
Temperature: 1.221429
Total energy: -266.467574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.467574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.841459 (E_RNA)
where:
Base-Base interactions energy: -177.688
where: short stacking energy: -76.312
Base-Backbone interact. energy: 0.125
local terms energy: -89.277706
where:
bonds (distance) C4'-P energy: -18.251
bonds (distance) P-C4' energy: -17.996
flat angles C4'-P-C4' energy: -20.033
flat angles P-C4'-P energy: -13.252
tors. eta vs tors. theta energy: -19.746
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 437
Temperature: 1.285714
Total energy: -251.590464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.590464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.185707 (E_RNA)
where:
Base-Base interactions energy: -186.014
where: short stacking energy: -68.983
Base-Backbone interact. energy: -0.394
local terms energy: -72.778292
where:
bonds (distance) C4'-P energy: -15.721
bonds (distance) P-C4' energy: -13.550
flat angles C4'-P-C4' energy: -14.194
flat angles P-C4'-P energy: -12.395
tors. eta vs tors. theta energy: -16.918
Dist. restrs. and SS energy: 7.595 (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: 3
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -242.256516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.256516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.268761 (E_RNA)
where:
Base-Base interactions energy: -170.712
where: short stacking energy: -70.052
Base-Backbone interact. energy: -0.415
local terms energy: -72.141745
where:
bonds (distance) C4'-P energy: -11.703
bonds (distance) P-C4' energy: -18.111
flat angles C4'-P-C4' energy: -16.532
flat angles P-C4'-P energy: -8.334
tors. eta vs tors. theta energy: -17.462
Dist. restrs. and SS energy: 1.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -342.724064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.724064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.786705 (E_RNA)
where:
Base-Base interactions energy: -245.214
where: short stacking energy: -97.630
Base-Backbone interact. energy: -0.101
local terms energy: -97.472105
where:
bonds (distance) C4'-P energy: -14.469
bonds (distance) P-C4' energy: -17.367
flat angles C4'-P-C4' energy: -21.202
flat angles P-C4'-P energy: -17.641
tors. eta vs tors. theta energy: -26.793
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 438
Temperature: 0.964286
Total energy: -334.380854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.380854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.430173 (E_RNA)
where:
Base-Base interactions energy: -235.777
where: short stacking energy: -88.769
Base-Backbone interact. energy: -0.031
local terms energy: -98.622343
where:
bonds (distance) C4'-P energy: -20.801
bonds (distance) P-C4' energy: -22.134
flat angles C4'-P-C4' energy: -17.912
flat angles P-C4'-P energy: -13.144
tors. eta vs tors. theta energy: -24.632
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 438
Temperature: 1.028571
Total energy: -313.131756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.131756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.192706 (E_RNA)
where:
Base-Base interactions energy: -220.424
where: short stacking energy: -84.854
Base-Backbone interact. energy: -0.634
local terms energy: -92.134324
where:
bonds (distance) C4'-P energy: -16.786
bonds (distance) P-C4' energy: -17.496
flat angles C4'-P-C4' energy: -23.822
flat angles P-C4'-P energy: -14.082
tors. eta vs tors. theta energy: -19.948
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 438
Temperature: 1.092857
Total energy: -288.910011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.910011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.015974 (E_RNA)
where:
Base-Base interactions energy: -210.194
where: short stacking energy: -84.748
Base-Backbone interact. energy: -1.452
local terms energy: -77.369806
where:
bonds (distance) C4'-P energy: -16.278
bonds (distance) P-C4' energy: -14.899
flat angles C4'-P-C4' energy: -19.062
flat angles P-C4'-P energy: -6.150
tors. eta vs tors. theta energy: -20.980
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 438
Temperature: 1.157143
Total energy: -303.721852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.721852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.794964 (E_RNA)
where:
Base-Base interactions energy: -209.192
where: short stacking energy: -73.102
Base-Backbone interact. energy: -0.824
local terms energy: -93.778567
where:
bonds (distance) C4'-P energy: -17.645
bonds (distance) P-C4' energy: -20.623
flat angles C4'-P-C4' energy: -19.237
flat angles P-C4'-P energy: -12.616
tors. eta vs tors. theta energy: -23.657
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 438
Temperature: 1.221429
Total energy: -262.692266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.692266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.134895 (E_RNA)
where:
Base-Base interactions energy: -182.550
where: short stacking energy: -62.572
Base-Backbone interact. energy: 0.488
local terms energy: -81.072958
where:
bonds (distance) C4'-P energy: -13.700
bonds (distance) P-C4' energy: -21.601
flat angles C4'-P-C4' energy: -15.000
flat angles P-C4'-P energy: -13.527
tors. eta vs tors. theta energy: -17.245
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 438
Temperature: 1.285714
Total energy: -238.908981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.908981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.930596 (E_RNA)
where:
Base-Base interactions energy: -168.057
where: short stacking energy: -61.021
Base-Backbone interact. energy: -0.195
local terms energy: -78.678024
where:
bonds (distance) C4'-P energy: -17.603
bonds (distance) P-C4' energy: -21.680
flat angles C4'-P-C4' energy: -11.977
flat angles P-C4'-P energy: -14.501
tors. eta vs tors. theta energy: -12.918
Dist. restrs. and SS energy: 8.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -226.870211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.870211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.056601 (E_RNA)
where:
Base-Base interactions energy: -152.902
where: short stacking energy: -70.337
Base-Backbone interact. energy: 0.240
local terms energy: -75.394987
where:
bonds (distance) C4'-P energy: -16.537
bonds (distance) P-C4' energy: -16.517
flat angles C4'-P-C4' energy: -18.263
flat angles P-C4'-P energy: -7.912
tors. eta vs tors. theta energy: -16.166
Dist. restrs. and SS energy: 1.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 439
Temperature: 0.900000
Total energy: -346.379577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.379577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.539290 (E_RNA)
where:
Base-Base interactions energy: -252.643
where: short stacking energy: -100.530
Base-Backbone interact. energy: 0.007
local terms energy: -93.903339
where:
bonds (distance) C4'-P energy: -17.803
bonds (distance) P-C4' energy: -17.264
flat angles C4'-P-C4' energy: -18.202
flat angles P-C4'-P energy: -14.303
tors. eta vs tors. theta energy: -26.332
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 439
Temperature: 0.964286
Total energy: -324.524321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.524321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.600043 (E_RNA)
where:
Base-Base interactions energy: -231.427
where: short stacking energy: -88.884
Base-Backbone interact. energy: -0.640
local terms energy: -92.533054
where:
bonds (distance) C4'-P energy: -19.379
bonds (distance) P-C4' energy: -19.914
flat angles C4'-P-C4' energy: -18.681
flat angles P-C4'-P energy: -10.464
tors. eta vs tors. theta energy: -24.095
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 439
Temperature: 1.028571
Total energy: -321.570429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.570429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.689424 (E_RNA)
where:
Base-Base interactions energy: -231.125
where: short stacking energy: -96.197
Base-Backbone interact. energy: -0.305
local terms energy: -90.259219
where:
bonds (distance) C4'-P energy: -14.214
bonds (distance) P-C4' energy: -19.442
flat angles C4'-P-C4' energy: -18.834
flat angles P-C4'-P energy: -12.589
tors. eta vs tors. theta energy: -25.180
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 439
Temperature: 1.092857
Total energy: -311.158469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.158469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.733360 (E_RNA)
where:
Base-Base interactions energy: -222.356
where: short stacking energy: -85.746
Base-Backbone interact. energy: -0.956
local terms energy: -88.421691
where:
bonds (distance) C4'-P energy: -18.039
bonds (distance) P-C4' energy: -19.919
flat angles C4'-P-C4' energy: -20.475
flat angles P-C4'-P energy: -8.405
tors. eta vs tors. theta energy: -21.584
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 439
Temperature: 1.157143
Total energy: -292.847745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.847745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.902235 (E_RNA)
where:
Base-Base interactions energy: -210.130
where: short stacking energy: -76.385
Base-Backbone interact. energy: -0.821
local terms energy: -81.951513
where:
bonds (distance) C4'-P energy: -19.632
bonds (distance) P-C4' energy: -19.013
flat angles C4'-P-C4' energy: -15.043
flat angles P-C4'-P energy: -7.373
tors. eta vs tors. theta energy: -20.890
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 439
Temperature: 1.221429
Total energy: -292.212173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.212173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.680368 (E_RNA)
where:
Base-Base interactions energy: -210.790
where: short stacking energy: -78.054
Base-Backbone interact. energy: 2.807
local terms energy: -84.697353
where:
bonds (distance) C4'-P energy: -19.218
bonds (distance) P-C4' energy: -19.863
flat angles C4'-P-C4' energy: -14.049
flat angles P-C4'-P energy: -14.199
tors. eta vs tors. theta energy: -17.368
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 439
Temperature: 1.285714
Total energy: -246.529369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.529369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.231340 (E_RNA)
where:
Base-Base interactions energy: -187.693
where: short stacking energy: -77.285
Base-Backbone interact. energy: 0.362
local terms energy: -66.900344
where:
bonds (distance) C4'-P energy: -15.536
bonds (distance) P-C4' energy: -12.112
flat angles C4'-P-C4' energy: -11.603
flat angles P-C4'-P energy: -8.609
tors. eta vs tors. theta energy: -19.041
Dist. restrs. and SS energy: 7.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -210.608587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.608587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.906827 (E_RNA)
where:
Base-Base interactions energy: -134.662
where: short stacking energy: -53.231
Base-Backbone interact. energy: -0.558
local terms energy: -77.686110
where:
bonds (distance) C4'-P energy: -15.413
bonds (distance) P-C4' energy: -21.704
flat angles C4'-P-C4' energy: -20.134
flat angles P-C4'-P energy: -11.735
tors. eta vs tors. theta energy: -8.701
Dist. restrs. and SS energy: 2.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 440
Temperature: 0.900000
Total energy: -335.520143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.520143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.602667 (E_RNA)
where:
Base-Base interactions energy: -237.287
where: short stacking energy: -99.045
Base-Backbone interact. energy: -0.287
local terms energy: -98.028755
where:
bonds (distance) C4'-P energy: -17.944
bonds (distance) P-C4' energy: -21.088
flat angles C4'-P-C4' energy: -19.916
flat angles P-C4'-P energy: -14.493
tors. eta vs tors. theta energy: -24.588
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 440
Temperature: 0.964286
Total energy: -324.655337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.655337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.729480 (E_RNA)
where:
Base-Base interactions energy: -222.315
where: short stacking energy: -88.473
Base-Backbone interact. energy: -0.858
local terms energy: -101.557225
where:
bonds (distance) C4'-P energy: -21.496
bonds (distance) P-C4' energy: -21.899
flat angles C4'-P-C4' energy: -19.545
flat angles P-C4'-P energy: -14.768
tors. eta vs tors. theta energy: -23.849
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 440
Temperature: 1.028571
Total energy: -316.622048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.622048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.716490 (E_RNA)
where:
Base-Base interactions energy: -221.877
where: short stacking energy: -87.106
Base-Backbone interact. energy: -0.232
local terms energy: -94.607458
where:
bonds (distance) C4'-P energy: -19.228
bonds (distance) P-C4' energy: -21.123
flat angles C4'-P-C4' energy: -17.836
flat angles P-C4'-P energy: -13.851
tors. eta vs tors. theta energy: -22.569
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 440
Temperature: 1.092857
Total energy: -316.739087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.739087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.833064 (E_RNA)
where:
Base-Base interactions energy: -225.732
where: short stacking energy: -87.875
Base-Backbone interact. energy: -0.336
local terms energy: -90.765474
where:
bonds (distance) C4'-P energy: -20.004
bonds (distance) P-C4' energy: -16.193
flat angles C4'-P-C4' energy: -18.632
flat angles P-C4'-P energy: -11.333
tors. eta vs tors. theta energy: -24.602
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 440
Temperature: 1.157143
Total energy: -288.202401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.202401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.246049 (E_RNA)
where:
Base-Base interactions energy: -204.725
where: short stacking energy: -73.063
Base-Backbone interact. energy: 0.462
local terms energy: -83.982551
where:
bonds (distance) C4'-P energy: -17.771
bonds (distance) P-C4' energy: -18.271
flat angles C4'-P-C4' energy: -22.465
flat angles P-C4'-P energy: -11.149
tors. eta vs tors. theta energy: -14.327
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 440
Temperature: 1.221429
Total energy: -303.279971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.279971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.290728 (E_RNA)
where:
Base-Base interactions energy: -219.561
where: short stacking energy: -84.558
Base-Backbone interact. energy: 0.189
local terms energy: -83.918557
where:
bonds (distance) C4'-P energy: -14.433
bonds (distance) P-C4' energy: -17.441
flat angles C4'-P-C4' energy: -13.008
flat angles P-C4'-P energy: -16.177
tors. eta vs tors. theta energy: -22.860
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 440
Temperature: 1.285714
Total energy: -236.292660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.292660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.739856 (E_RNA)
where:
Base-Base interactions energy: -182.398
where: short stacking energy: -62.135
Base-Backbone interact. energy: 2.126
local terms energy: -62.467886
where:
bonds (distance) C4'-P energy: -8.552
bonds (distance) P-C4' energy: -18.675
flat angles C4'-P-C4' energy: -10.990
flat angles P-C4'-P energy: -10.558
tors. eta vs tors. theta energy: -13.694
Dist. restrs. and SS energy: 6.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -205.994704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.994704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.945829 (E_RNA)
where:
Base-Base interactions energy: -135.441
where: short stacking energy: -68.565
Base-Backbone interact. energy: 1.728
local terms energy: -80.232799
where:
bonds (distance) C4'-P energy: -15.721
bonds (distance) P-C4' energy: -21.516
flat angles C4'-P-C4' energy: -12.205
flat angles P-C4'-P energy: -14.053
tors. eta vs tors. theta energy: -16.738
Dist. restrs. and SS energy: 7.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 441
Temperature: 0.900000
Total energy: -352.259861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.259861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.259861 (E_RNA)
where:
Base-Base interactions energy: -251.488
where: short stacking energy: -99.592
Base-Backbone interact. energy: 1.861
local terms energy: -102.632874
where:
bonds (distance) C4'-P energy: -16.378
bonds (distance) P-C4' energy: -22.753
flat angles C4'-P-C4' energy: -21.728
flat angles P-C4'-P energy: -16.392
tors. eta vs tors. theta energy: -25.381
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 441
Temperature: 0.964286
Total energy: -326.693485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.693485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.718253 (E_RNA)
where:
Base-Base interactions energy: -229.774
where: short stacking energy: -91.821
Base-Backbone interact. energy: -0.483
local terms energy: -96.460941
where:
bonds (distance) C4'-P energy: -19.773
bonds (distance) P-C4' energy: -20.121
flat angles C4'-P-C4' energy: -19.638
flat angles P-C4'-P energy: -15.192
tors. eta vs tors. theta energy: -21.736
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 441
Temperature: 1.028571
Total energy: -312.988955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.988955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.068171 (E_RNA)
where:
Base-Base interactions energy: -226.118
where: short stacking energy: -84.493
Base-Backbone interact. energy: 0.717
local terms energy: -87.666527
where:
bonds (distance) C4'-P energy: -11.386
bonds (distance) P-C4' energy: -16.833
flat angles C4'-P-C4' energy: -21.623
flat angles P-C4'-P energy: -14.282
tors. eta vs tors. theta energy: -23.543
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 441
Temperature: 1.092857
Total energy: -290.845060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.845060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.714006 (E_RNA)
where:
Base-Base interactions energy: -204.929
where: short stacking energy: -76.250
Base-Backbone interact. energy: -0.369
local terms energy: -86.415717
where:
bonds (distance) C4'-P energy: -13.572
bonds (distance) P-C4' energy: -23.010
flat angles C4'-P-C4' energy: -18.380
flat angles P-C4'-P energy: -13.646
tors. eta vs tors. theta energy: -17.808
Dist. restrs. and SS energy: 0.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 441
Temperature: 1.157143
Total energy: -308.471036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.471036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.534091 (E_RNA)
where:
Base-Base interactions energy: -211.734
where: short stacking energy: -84.174
Base-Backbone interact. energy: -0.184
local terms energy: -96.615641
where:
bonds (distance) C4'-P energy: -20.482
bonds (distance) P-C4' energy: -20.992
flat angles C4'-P-C4' energy: -18.099
flat angles P-C4'-P energy: -16.823
tors. eta vs tors. theta energy: -20.221
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 441
Temperature: 1.221429
Total energy: -293.436573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.436573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.454276 (E_RNA)
where:
Base-Base interactions energy: -219.751
where: short stacking energy: -77.533
Base-Backbone interact. energy: -0.844
local terms energy: -72.858659
where:
bonds (distance) C4'-P energy: -11.138
bonds (distance) P-C4' energy: -14.856
flat angles C4'-P-C4' energy: -13.653
flat angles P-C4'-P energy: -13.693
tors. eta vs tors. theta energy: -19.519
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 441
Temperature: 1.285714
Total energy: -226.488850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.488850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.676719 (E_RNA)
where:
Base-Base interactions energy: -172.305
where: short stacking energy: -66.974
Base-Backbone interact. energy: -0.170
local terms energy: -63.201645
where:
bonds (distance) C4'-P energy: -16.881
bonds (distance) P-C4' energy: -15.131
flat angles C4'-P-C4' energy: -14.201
flat angles P-C4'-P energy: -11.519
tors. eta vs tors. theta energy: -5.470
Dist. restrs. and SS energy: 9.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -186.735046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.735046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.872446 (E_RNA)
where:
Base-Base interactions energy: -130.528
where: short stacking energy: -51.361
Base-Backbone interact. energy: -0.060
local terms energy: -64.284324
where:
bonds (distance) C4'-P energy: -12.959
bonds (distance) P-C4' energy: -14.416
flat angles C4'-P-C4' energy: -17.489
flat angles P-C4'-P energy: -8.671
tors. eta vs tors. theta energy: -10.749
Dist. restrs. and SS energy: 8.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 442
Temperature: 0.900000
Total energy: -326.314902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.314902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.422920 (E_RNA)
where:
Base-Base interactions energy: -230.985
where: short stacking energy: -89.786
Base-Backbone interact. energy: -1.181
local terms energy: -94.256589
where:
bonds (distance) C4'-P energy: -19.452
bonds (distance) P-C4' energy: -20.555
flat angles C4'-P-C4' energy: -18.003
flat angles P-C4'-P energy: -13.127
tors. eta vs tors. theta energy: -23.120
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 442
Temperature: 0.964286
Total energy: -343.472571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.472571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.520983 (E_RNA)
where:
Base-Base interactions energy: -253.672
where: short stacking energy: -95.602
Base-Backbone interact. energy: 0.293
local terms energy: -90.141689
where:
bonds (distance) C4'-P energy: -13.452
bonds (distance) P-C4' energy: -18.504
flat angles C4'-P-C4' energy: -19.202
flat angles P-C4'-P energy: -14.269
tors. eta vs tors. theta energy: -24.714
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 442
Temperature: 1.028571
Total energy: -314.506846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.506846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.834960 (E_RNA)
where:
Base-Base interactions energy: -226.312
where: short stacking energy: -80.781
Base-Backbone interact. energy: -0.389
local terms energy: -88.134332
where:
bonds (distance) C4'-P energy: -20.982
bonds (distance) P-C4' energy: -20.115
flat angles C4'-P-C4' energy: -15.195
flat angles P-C4'-P energy: -11.515
tors. eta vs tors. theta energy: -20.327
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 442
Temperature: 1.092857
Total energy: -292.530924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.530924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.668655 (E_RNA)
where:
Base-Base interactions energy: -213.476
where: short stacking energy: -73.895
Base-Backbone interact. energy: 1.949
local terms energy: -81.141335
where:
bonds (distance) C4'-P energy: -18.505
bonds (distance) P-C4' energy: -12.254
flat angles C4'-P-C4' energy: -15.423
flat angles P-C4'-P energy: -17.405
tors. eta vs tors. theta energy: -17.555
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 442
Temperature: 1.157143
Total energy: -317.108200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.108200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.161600 (E_RNA)
where:
Base-Base interactions energy: -224.649
where: short stacking energy: -90.674
Base-Backbone interact. energy: -0.333
local terms energy: -92.179336
where:
bonds (distance) C4'-P energy: -10.880
bonds (distance) P-C4' energy: -21.442
flat angles C4'-P-C4' energy: -22.044
flat angles P-C4'-P energy: -14.264
tors. eta vs tors. theta energy: -23.548
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 442
Temperature: 1.221429
Total energy: -286.452803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.452803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.542193 (E_RNA)
where:
Base-Base interactions energy: -205.870
where: short stacking energy: -84.975
Base-Backbone interact. energy: -0.079
local terms energy: -80.592433
where:
bonds (distance) C4'-P energy: -13.709
bonds (distance) P-C4' energy: -20.250
flat angles C4'-P-C4' energy: -17.129
flat angles P-C4'-P energy: -8.109
tors. eta vs tors. theta energy: -21.396
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 442
Temperature: 1.285714
Total energy: -228.373448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.373448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.515192 (E_RNA)
where:
Base-Base interactions energy: -177.819
where: short stacking energy: -65.882
Base-Backbone interact. energy: -0.134
local terms energy: -59.561597
where:
bonds (distance) C4'-P energy: -10.628
bonds (distance) P-C4' energy: -14.204
flat angles C4'-P-C4' energy: -13.937
flat angles P-C4'-P energy: -11.349
tors. eta vs tors. theta energy: -9.444
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: 8, replica: 3
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -200.233386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.233386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.037704 (E_RNA)
where:
Base-Base interactions energy: -133.897
where: short stacking energy: -54.291
Base-Backbone interact. energy: 3.321
local terms energy: -72.462443
where:
bonds (distance) C4'-P energy: -17.405
bonds (distance) P-C4' energy: -13.821
flat angles C4'-P-C4' energy: -16.751
flat angles P-C4'-P energy: -10.957
tors. eta vs tors. theta energy: -13.529
Dist. restrs. and SS energy: 2.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 443
Temperature: 0.900000
Total energy: -329.749580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.749580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.805055 (E_RNA)
where:
Base-Base interactions energy: -238.542
where: short stacking energy: -93.493
Base-Backbone interact. energy: -0.533
local terms energy: -90.729966
where:
bonds (distance) C4'-P energy: -19.096
bonds (distance) P-C4' energy: -17.769
flat angles C4'-P-C4' energy: -18.056
flat angles P-C4'-P energy: -14.147
tors. eta vs tors. theta energy: -21.662
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 443
Temperature: 0.964286
Total energy: -344.104314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.104314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.269599 (E_RNA)
where:
Base-Base interactions energy: -246.267
where: short stacking energy: -92.717
Base-Backbone interact. energy: 0.342
local terms energy: -98.344359
where:
bonds (distance) C4'-P energy: -18.433
bonds (distance) P-C4' energy: -21.447
flat angles C4'-P-C4' energy: -21.395
flat angles P-C4'-P energy: -12.480
tors. eta vs tors. theta energy: -24.589
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 443
Temperature: 1.028571
Total energy: -310.226672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.226672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.288145 (E_RNA)
where:
Base-Base interactions energy: -227.528
where: short stacking energy: -85.027
Base-Backbone interact. energy: 0.944
local terms energy: -83.704170
where:
bonds (distance) C4'-P energy: -18.830
bonds (distance) P-C4' energy: -14.004
flat angles C4'-P-C4' energy: -20.547
flat angles P-C4'-P energy: -12.221
tors. eta vs tors. theta energy: -18.104
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 443
Temperature: 1.092857
Total energy: -318.624368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.624368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.669543 (E_RNA)
where:
Base-Base interactions energy: -217.755
where: short stacking energy: -78.952
Base-Backbone interact. energy: -0.461
local terms energy: -100.453243
where:
bonds (distance) C4'-P energy: -21.057
bonds (distance) P-C4' energy: -20.302
flat angles C4'-P-C4' energy: -18.217
flat angles P-C4'-P energy: -16.315
tors. eta vs tors. theta energy: -24.562
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 443
Temperature: 1.157143
Total energy: -273.575573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.575573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.747381 (E_RNA)
where:
Base-Base interactions energy: -192.289
where: short stacking energy: -67.006
Base-Backbone interact. energy: -0.245
local terms energy: -81.213128
where:
bonds (distance) C4'-P energy: -17.917
bonds (distance) P-C4' energy: -13.179
flat angles C4'-P-C4' energy: -20.987
flat angles P-C4'-P energy: -16.304
tors. eta vs tors. theta energy: -12.826
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 443
Temperature: 1.221429
Total energy: -283.881324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.881324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.144931 (E_RNA)
where:
Base-Base interactions energy: -199.522
where: short stacking energy: -69.417
Base-Backbone interact. energy: -0.558
local terms energy: -84.064589
where:
bonds (distance) C4'-P energy: -17.493
bonds (distance) P-C4' energy: -17.326
flat angles C4'-P-C4' energy: -16.564
flat angles P-C4'-P energy: -13.098
tors. eta vs tors. theta energy: -19.584
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 443
Temperature: 1.285714
Total energy: -206.526591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.526591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.726333 (E_RNA)
where:
Base-Base interactions energy: -143.538
where: short stacking energy: -52.826
Base-Backbone interact. energy: -0.304
local terms energy: -69.883989
where:
bonds (distance) C4'-P energy: -10.563
bonds (distance) P-C4' energy: -20.924
flat angles C4'-P-C4' energy: -18.071
flat angles P-C4'-P energy: -8.998
tors. eta vs tors. theta energy: -11.328
Dist. restrs. and SS energy: 7.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -211.757959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.757959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.720989 (E_RNA)
where:
Base-Base interactions energy: -149.274
where: short stacking energy: -51.944
Base-Backbone interact. energy: -1.328
local terms energy: -68.118406
where:
bonds (distance) C4'-P energy: -12.077
bonds (distance) P-C4' energy: -16.638
flat angles C4'-P-C4' energy: -13.339
flat angles P-C4'-P energy: -10.587
tors. eta vs tors. theta energy: -15.478
Dist. restrs. and SS energy: 6.963 (S_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: 444
Temperature: 0.900000
Total energy: -340.746820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.746820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.885772 (E_RNA)
where:
Base-Base interactions energy: -244.844
where: short stacking energy: -84.549
Base-Backbone interact. energy: 1.546
local terms energy: -97.587947
where:
bonds (distance) C4'-P energy: -19.393
bonds (distance) P-C4' energy: -19.502
flat angles C4'-P-C4' energy: -16.517
flat angles P-C4'-P energy: -15.977
tors. eta vs tors. theta energy: -26.199
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 444
Temperature: 0.964286
Total energy: -311.487356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.487356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.772068 (E_RNA)
where:
Base-Base interactions energy: -219.628
where: short stacking energy: -84.483
Base-Backbone interact. energy: -1.276
local terms energy: -90.867924
where:
bonds (distance) C4'-P energy: -20.064
bonds (distance) P-C4' energy: -20.418
flat angles C4'-P-C4' energy: -17.490
flat angles P-C4'-P energy: -10.555
tors. eta vs tors. theta energy: -22.341
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 444
Temperature: 1.028571
Total energy: -324.156946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.156946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.163620 (E_RNA)
where:
Base-Base interactions energy: -221.961
where: short stacking energy: -84.368
Base-Backbone interact. energy: -0.720
local terms energy: -101.483095
where:
bonds (distance) C4'-P energy: -18.561
bonds (distance) P-C4' energy: -19.149
flat angles C4'-P-C4' energy: -22.606
flat angles P-C4'-P energy: -16.404
tors. eta vs tors. theta energy: -24.762
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 444
Temperature: 1.092857
Total energy: -313.914206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.914206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.147048 (E_RNA)
where:
Base-Base interactions energy: -227.873
where: short stacking energy: -88.494
Base-Backbone interact. energy: 1.894
local terms energy: -88.168088
where:
bonds (distance) C4'-P energy: -16.160
bonds (distance) P-C4' energy: -21.565
flat angles C4'-P-C4' energy: -17.705
flat angles P-C4'-P energy: -11.618
tors. eta vs tors. theta energy: -21.119
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 444
Temperature: 1.157143
Total energy: -292.550916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.550916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.557240 (E_RNA)
where:
Base-Base interactions energy: -211.112
where: short stacking energy: -74.917
Base-Backbone interact. energy: -0.424
local terms energy: -81.020747
where:
bonds (distance) C4'-P energy: -16.532
bonds (distance) P-C4' energy: -11.033
flat angles C4'-P-C4' energy: -21.954
flat angles P-C4'-P energy: -12.757
tors. eta vs tors. theta energy: -18.744
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 444
Temperature: 1.221429
Total energy: -252.721129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.721129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.721129 (E_RNA)
where:
Base-Base interactions energy: -180.037
where: short stacking energy: -59.571
Base-Backbone interact. energy: 1.364
local terms energy: -74.047523
where:
bonds (distance) C4'-P energy: -13.051
bonds (distance) P-C4' energy: -13.647
flat angles C4'-P-C4' energy: -19.528
flat angles P-C4'-P energy: -13.649
tors. eta vs tors. theta energy: -14.173
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 444
Temperature: 1.285714
Total energy: -203.723514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.723514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.215054 (E_RNA)
where:
Base-Base interactions energy: -140.072
where: short stacking energy: -53.259
Base-Backbone interact. energy: -1.178
local terms energy: -68.964998
where:
bonds (distance) C4'-P energy: -17.038
bonds (distance) P-C4' energy: -22.771
flat angles C4'-P-C4' energy: -10.669
flat angles P-C4'-P energy: -7.830
tors. eta vs tors. theta energy: -10.657
Dist. restrs. and SS energy: 6.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -205.239194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.239194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.039149 (E_RNA)
where:
Base-Base interactions energy: -154.973
where: short stacking energy: -54.259
Base-Backbone interact. energy: -0.438
local terms energy: -62.627640
where:
bonds (distance) C4'-P energy: -14.148
bonds (distance) P-C4' energy: -13.949
flat angles C4'-P-C4' energy: -15.666
flat angles P-C4'-P energy: -8.493
tors. eta vs tors. theta energy: -10.372
Dist. restrs. and SS energy: 12.800 (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: 5
=====================================
Write number: 445
Temperature: 0.900000
Total energy: -337.288648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.288648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.594541 (E_RNA)
where:
Base-Base interactions energy: -232.682
where: short stacking energy: -93.812
Base-Backbone interact. energy: 1.303
local terms energy: -106.215626
where:
bonds (distance) C4'-P energy: -18.564
bonds (distance) P-C4' energy: -19.769
flat angles C4'-P-C4' energy: -22.393
flat angles P-C4'-P energy: -18.092
tors. eta vs tors. theta energy: -27.398
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 445
Temperature: 0.964286
Total energy: -320.654245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.654245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.654576 (E_RNA)
where:
Base-Base interactions energy: -226.202
where: short stacking energy: -97.017
Base-Backbone interact. energy: -0.921
local terms energy: -93.531625
where:
bonds (distance) C4'-P energy: -17.610
bonds (distance) P-C4' energy: -16.840
flat angles C4'-P-C4' energy: -19.129
flat angles P-C4'-P energy: -14.009
tors. eta vs tors. theta energy: -25.943
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 445
Temperature: 1.028571
Total energy: -308.058573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.058573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.368787 (E_RNA)
where:
Base-Base interactions energy: -213.933
where: short stacking energy: -85.940
Base-Backbone interact. energy: 0.100
local terms energy: -94.535743
where:
bonds (distance) C4'-P energy: -15.990
bonds (distance) P-C4' energy: -20.175
flat angles C4'-P-C4' energy: -18.285
flat angles P-C4'-P energy: -17.581
tors. eta vs tors. theta energy: -22.505
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 445
Temperature: 1.092857
Total energy: -297.510054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.510054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.820275 (E_RNA)
where:
Base-Base interactions energy: -212.625
where: short stacking energy: -81.520
Base-Backbone interact. energy: -0.763
local terms energy: -84.433086
where:
bonds (distance) C4'-P energy: -19.029
bonds (distance) P-C4' energy: -14.432
flat angles C4'-P-C4' energy: -15.452
flat angles P-C4'-P energy: -13.490
tors. eta vs tors. theta energy: -22.030
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 445
Temperature: 1.157143
Total energy: -311.897929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.897929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.973310 (E_RNA)
where:
Base-Base interactions energy: -221.001
where: short stacking energy: -81.012
Base-Backbone interact. energy: -0.119
local terms energy: -90.854022
where:
bonds (distance) C4'-P energy: -16.041
bonds (distance) P-C4' energy: -20.669
flat angles C4'-P-C4' energy: -14.641
flat angles P-C4'-P energy: -16.156
tors. eta vs tors. theta energy: -23.346
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 445
Temperature: 1.221429
Total energy: -256.804748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.804748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.851315 (E_RNA)
where:
Base-Base interactions energy: -176.952
where: short stacking energy: -66.374
Base-Backbone interact. energy: 1.980
local terms energy: -81.879786
where:
bonds (distance) C4'-P energy: -15.933
bonds (distance) P-C4' energy: -18.568
flat angles C4'-P-C4' energy: -20.284
flat angles P-C4'-P energy: -13.159
tors. eta vs tors. theta energy: -13.936
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 445
Temperature: 1.285714
Total energy: -224.470807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.470807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.226029 (E_RNA)
where:
Base-Base interactions energy: -150.427
where: short stacking energy: -51.106
Base-Backbone interact. energy: -0.828
local terms energy: -76.971145
where:
bonds (distance) C4'-P energy: -20.096
bonds (distance) P-C4' energy: -15.746
flat angles C4'-P-C4' energy: -17.758
flat angles P-C4'-P energy: -9.101
tors. eta vs tors. theta energy: -14.270
Dist. restrs. and SS energy: 3.755 (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: 1
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -235.301400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.301400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.159452 (E_RNA)
where:
Base-Base interactions energy: -174.376
where: short stacking energy: -70.033
Base-Backbone interact. energy: -0.379
local terms energy: -71.403966
where:
bonds (distance) C4'-P energy: -18.581
bonds (distance) P-C4' energy: -12.937
flat angles C4'-P-C4' energy: -14.897
flat angles P-C4'-P energy: -9.272
tors. eta vs tors. theta energy: -15.718
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: 1, replica: 4
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -329.954105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.954105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.987932 (E_RNA)
where:
Base-Base interactions energy: -230.904
where: short stacking energy: -95.327
Base-Backbone interact. energy: -0.588
local terms energy: -98.495792
where:
bonds (distance) C4'-P energy: -19.728
bonds (distance) P-C4' energy: -17.075
flat angles C4'-P-C4' energy: -19.980
flat angles P-C4'-P energy: -16.176
tors. eta vs tors. theta energy: -25.538
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 446
Temperature: 0.964286
Total energy: -349.844495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.844495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.908061 (E_RNA)
where:
Base-Base interactions energy: -256.654
where: short stacking energy: -105.624
Base-Backbone interact. energy: 0.035
local terms energy: -93.289154
where:
bonds (distance) C4'-P energy: -15.356
bonds (distance) P-C4' energy: -15.689
flat angles C4'-P-C4' energy: -20.787
flat angles P-C4'-P energy: -16.841
tors. eta vs tors. theta energy: -24.616
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 446
Temperature: 1.028571
Total energy: -318.155226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.155226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.270142 (E_RNA)
where:
Base-Base interactions energy: -223.971
where: short stacking energy: -88.382
Base-Backbone interact. energy: -0.492
local terms energy: -93.807010
where:
bonds (distance) C4'-P energy: -16.135
bonds (distance) P-C4' energy: -16.181
flat angles C4'-P-C4' energy: -20.164
flat angles P-C4'-P energy: -16.833
tors. eta vs tors. theta energy: -24.493
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 446
Temperature: 1.092857
Total energy: -294.492412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.492412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.626111 (E_RNA)
where:
Base-Base interactions energy: -208.430
where: short stacking energy: -72.550
Base-Backbone interact. energy: -0.436
local terms energy: -85.759759
where:
bonds (distance) C4'-P energy: -16.761
bonds (distance) P-C4' energy: -20.896
flat angles C4'-P-C4' energy: -15.861
flat angles P-C4'-P energy: -14.582
tors. eta vs tors. theta energy: -17.659
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 446
Temperature: 1.157143
Total energy: -306.921710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.921710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.034538 (E_RNA)
where:
Base-Base interactions energy: -224.943
where: short stacking energy: -87.305
Base-Backbone interact. energy: 0.047
local terms energy: -82.138393
where:
bonds (distance) C4'-P energy: -14.243
bonds (distance) P-C4' energy: -12.829
flat angles C4'-P-C4' energy: -23.554
flat angles P-C4'-P energy: -10.414
tors. eta vs tors. theta energy: -21.099
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 446
Temperature: 1.221429
Total energy: -265.647967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.647967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.012318 (E_RNA)
where:
Base-Base interactions energy: -190.642
where: short stacking energy: -73.776
Base-Backbone interact. energy: 0.492
local terms energy: -75.862555
where:
bonds (distance) C4'-P energy: -13.109
bonds (distance) P-C4' energy: -16.810
flat angles C4'-P-C4' energy: -18.950
flat angles P-C4'-P energy: -11.130
tors. eta vs tors. theta energy: -15.864
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 446
Temperature: 1.285714
Total energy: -263.281472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.281472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.986216 (E_RNA)
where:
Base-Base interactions energy: -176.545
where: short stacking energy: -69.145
Base-Backbone interact. energy: -0.277
local terms energy: -93.163965
where:
bonds (distance) C4'-P energy: -21.401
bonds (distance) P-C4' energy: -21.164
flat angles C4'-P-C4' energy: -15.895
flat angles P-C4'-P energy: -16.811
tors. eta vs tors. theta energy: -17.893
Dist. restrs. and SS energy: 6.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -215.702737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.702737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.159955 (E_RNA)
where:
Base-Base interactions energy: -145.467
where: short stacking energy: -61.591
Base-Backbone interact. energy: -0.228
local terms energy: -74.465696
where:
bonds (distance) C4'-P energy: -17.973
bonds (distance) P-C4' energy: -14.982
flat angles C4'-P-C4' energy: -17.788
flat angles P-C4'-P energy: -9.500
tors. eta vs tors. theta energy: -14.222
Dist. restrs. and SS energy: 4.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -323.027954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.027954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.079474 (E_RNA)
where:
Base-Base interactions energy: -228.702
where: short stacking energy: -86.225
Base-Backbone interact. energy: 1.757
local terms energy: -96.134197
where:
bonds (distance) C4'-P energy: -18.085
bonds (distance) P-C4' energy: -22.585
flat angles C4'-P-C4' energy: -19.365
flat angles P-C4'-P energy: -13.170
tors. eta vs tors. theta energy: -22.930
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 447
Temperature: 0.964286
Total energy: -325.828923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.828923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.842385 (E_RNA)
where:
Base-Base interactions energy: -231.554
where: short stacking energy: -88.812
Base-Backbone interact. energy: -1.188
local terms energy: -93.099811
where:
bonds (distance) C4'-P energy: -17.718
bonds (distance) P-C4' energy: -13.056
flat angles C4'-P-C4' energy: -21.105
flat angles P-C4'-P energy: -14.929
tors. eta vs tors. theta energy: -26.293
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 447
Temperature: 1.028571
Total energy: -330.008589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.008589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.182345 (E_RNA)
where:
Base-Base interactions energy: -231.023
where: short stacking energy: -103.008
Base-Backbone interact. energy: 0.157
local terms energy: -99.315933
where:
bonds (distance) C4'-P energy: -18.147
bonds (distance) P-C4' energy: -19.583
flat angles C4'-P-C4' energy: -20.623
flat angles P-C4'-P energy: -13.651
tors. eta vs tors. theta energy: -27.311
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 447
Temperature: 1.092857
Total energy: -318.482005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.482005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.572898 (E_RNA)
where:
Base-Base interactions energy: -233.961
where: short stacking energy: -92.437
Base-Backbone interact. energy: -0.435
local terms energy: -84.177314
where:
bonds (distance) C4'-P energy: -8.843
bonds (distance) P-C4' energy: -22.370
flat angles C4'-P-C4' energy: -16.413
flat angles P-C4'-P energy: -13.445
tors. eta vs tors. theta energy: -23.107
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 447
Temperature: 1.157143
Total energy: -299.742691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.742691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.892304 (E_RNA)
where:
Base-Base interactions energy: -221.527
where: short stacking energy: -87.483
Base-Backbone interact. energy: -0.636
local terms energy: -77.729844
where:
bonds (distance) C4'-P energy: -12.160
bonds (distance) P-C4' energy: -14.763
flat angles C4'-P-C4' energy: -16.877
flat angles P-C4'-P energy: -11.175
tors. eta vs tors. theta energy: -22.754
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 447
Temperature: 1.221429
Total energy: -267.075064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.075064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.249710 (E_RNA)
where:
Base-Base interactions energy: -189.981
where: short stacking energy: -74.578
Base-Backbone interact. energy: -0.040
local terms energy: -77.227884
where:
bonds (distance) C4'-P energy: -14.362
bonds (distance) P-C4' energy: -17.208
flat angles C4'-P-C4' energy: -19.736
flat angles P-C4'-P energy: -7.256
tors. eta vs tors. theta energy: -18.667
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 447
Temperature: 1.285714
Total energy: -239.915873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.915873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.405546 (E_RNA)
where:
Base-Base interactions energy: -175.476
where: short stacking energy: -69.780
Base-Backbone interact. energy: -0.317
local terms energy: -70.612147
where:
bonds (distance) C4'-P energy: -8.636
bonds (distance) P-C4' energy: -15.517
flat angles C4'-P-C4' energy: -17.082
flat angles P-C4'-P energy: -9.998
tors. eta vs tors. theta energy: -19.379
Dist. restrs. and SS energy: 6.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -212.605577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.605577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.328283 (E_RNA)
where:
Base-Base interactions energy: -145.210
where: short stacking energy: -56.611
Base-Backbone interact. energy: -0.373
local terms energy: -68.745021
where:
bonds (distance) C4'-P energy: -14.393
bonds (distance) P-C4' energy: -18.390
flat angles C4'-P-C4' energy: -12.664
flat angles P-C4'-P energy: -6.346
tors. eta vs tors. theta energy: -16.951
Dist. restrs. and SS energy: 1.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 448
Temperature: 0.900000
Total energy: -334.404165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.404165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.408476 (E_RNA)
where:
Base-Base interactions energy: -235.878
where: short stacking energy: -90.341
Base-Backbone interact. energy: -0.431
local terms energy: -98.099983
where:
bonds (distance) C4'-P energy: -20.003
bonds (distance) P-C4' energy: -17.768
flat angles C4'-P-C4' energy: -19.293
flat angles P-C4'-P energy: -14.648
tors. eta vs tors. theta energy: -26.388
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 448
Temperature: 0.964286
Total energy: -330.092125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.092125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.131529 (E_RNA)
where:
Base-Base interactions energy: -233.137
where: short stacking energy: -95.043
Base-Backbone interact. energy: -1.717
local terms energy: -95.277073
where:
bonds (distance) C4'-P energy: -19.496
bonds (distance) P-C4' energy: -18.720
flat angles C4'-P-C4' energy: -20.057
flat angles P-C4'-P energy: -14.490
tors. eta vs tors. theta energy: -22.513
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 448
Temperature: 1.028571
Total energy: -330.965067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.965067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.986095 (E_RNA)
where:
Base-Base interactions energy: -239.358
where: short stacking energy: -96.800
Base-Backbone interact. energy: 3.404
local terms energy: -95.032721
where:
bonds (distance) C4'-P energy: -22.488
bonds (distance) P-C4' energy: -16.372
flat angles C4'-P-C4' energy: -17.022
flat angles P-C4'-P energy: -11.657
tors. eta vs tors. theta energy: -27.494
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 448
Temperature: 1.092857
Total energy: -325.687846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.687846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.304153 (E_RNA)
where:
Base-Base interactions energy: -236.147
where: short stacking energy: -88.973
Base-Backbone interact. energy: 3.385
local terms energy: -93.542394
where:
bonds (distance) C4'-P energy: -19.066
bonds (distance) P-C4' energy: -20.830
flat angles C4'-P-C4' energy: -20.756
flat angles P-C4'-P energy: -15.635
tors. eta vs tors. theta energy: -17.255
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 448
Temperature: 1.157143
Total energy: -299.883638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.883638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.096413 (E_RNA)
where:
Base-Base interactions energy: -218.583
where: short stacking energy: -91.099
Base-Backbone interact. energy: 2.484
local terms energy: -83.997223
where:
bonds (distance) C4'-P energy: -13.361
bonds (distance) P-C4' energy: -20.707
flat angles C4'-P-C4' energy: -16.915
flat angles P-C4'-P energy: -13.631
tors. eta vs tors. theta energy: -19.383
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 448
Temperature: 1.221429
Total energy: -262.013016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.013016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.142155 (E_RNA)
where:
Base-Base interactions energy: -199.869
where: short stacking energy: -70.845
Base-Backbone interact. energy: 1.296
local terms energy: -63.568643
where:
bonds (distance) C4'-P energy: -17.479
bonds (distance) P-C4' energy: -3.886
flat angles C4'-P-C4' energy: -11.818
flat angles P-C4'-P energy: -13.977
tors. eta vs tors. theta energy: -16.409
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 448
Temperature: 1.285714
Total energy: -233.215968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.215968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.555475 (E_RNA)
where:
Base-Base interactions energy: -175.556
where: short stacking energy: -67.993
Base-Backbone interact. energy: 0.184
local terms energy: -64.184362
where:
bonds (distance) C4'-P energy: -20.027
bonds (distance) P-C4' energy: -12.446
flat angles C4'-P-C4' energy: -16.226
flat angles P-C4'-P energy: -5.521
tors. eta vs tors. theta energy: -9.965
Dist. restrs. and SS energy: 6.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -214.436914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.436914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.468875 (E_RNA)
where:
Base-Base interactions energy: -140.738
where: short stacking energy: -48.218
Base-Backbone interact. energy: -0.631
local terms energy: -78.099781
where:
bonds (distance) C4'-P energy: -17.239
bonds (distance) P-C4' energy: -16.111
flat angles C4'-P-C4' energy: -15.945
flat angles P-C4'-P energy: -12.752
tors. eta vs tors. theta energy: -16.053
Dist. restrs. and SS energy: 5.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -336.281558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.281558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.384277 (E_RNA)
where:
Base-Base interactions energy: -240.162
where: short stacking energy: -92.576
Base-Backbone interact. energy: -0.622
local terms energy: -95.599905
where:
bonds (distance) C4'-P energy: -17.992
bonds (distance) P-C4' energy: -21.010
flat angles C4'-P-C4' energy: -19.465
flat angles P-C4'-P energy: -12.874
tors. eta vs tors. theta energy: -24.259
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 449
Temperature: 0.964286
Total energy: -348.215922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.215922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.235803 (E_RNA)
where:
Base-Base interactions energy: -247.050
where: short stacking energy: -97.033
Base-Backbone interact. energy: -0.152
local terms energy: -101.033337
where:
bonds (distance) C4'-P energy: -22.439
bonds (distance) P-C4' energy: -17.202
flat angles C4'-P-C4' energy: -21.859
flat angles P-C4'-P energy: -16.153
tors. eta vs tors. theta energy: -23.380
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 449
Temperature: 1.028571
Total energy: -319.209180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.209180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.306875 (E_RNA)
where:
Base-Base interactions energy: -224.480
where: short stacking energy: -92.951
Base-Backbone interact. energy: -0.735
local terms energy: -94.091604
where:
bonds (distance) C4'-P energy: -16.062
bonds (distance) P-C4' energy: -20.373
flat angles C4'-P-C4' energy: -19.546
flat angles P-C4'-P energy: -15.451
tors. eta vs tors. theta energy: -22.660
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 449
Temperature: 1.092857
Total energy: -331.307718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.307718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.520996 (E_RNA)
where:
Base-Base interactions energy: -243.066
where: short stacking energy: -93.102
Base-Backbone interact. energy: -1.502
local terms energy: -86.952679
where:
bonds (distance) C4'-P energy: -16.904
bonds (distance) P-C4' energy: -15.921
flat angles C4'-P-C4' energy: -21.439
flat angles P-C4'-P energy: -11.144
tors. eta vs tors. theta energy: -21.544
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 449
Temperature: 1.157143
Total energy: -284.975800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.975800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.131854 (E_RNA)
where:
Base-Base interactions energy: -207.388
where: short stacking energy: -78.442
Base-Backbone interact. energy: -0.421
local terms energy: -77.323028
where:
bonds (distance) C4'-P energy: -18.406
bonds (distance) P-C4' energy: -14.048
flat angles C4'-P-C4' energy: -16.653
flat angles P-C4'-P energy: -7.233
tors. eta vs tors. theta energy: -20.983
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 449
Temperature: 1.221429
Total energy: -280.082430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.082430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.229713 (E_RNA)
where:
Base-Base interactions energy: -201.912
where: short stacking energy: -72.523
Base-Backbone interact. energy: 0.831
local terms energy: -79.148700
where:
bonds (distance) C4'-P energy: -17.079
bonds (distance) P-C4' energy: -15.306
flat angles C4'-P-C4' energy: -17.003
flat angles P-C4'-P energy: -14.299
tors. eta vs tors. theta energy: -15.462
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 449
Temperature: 1.285714
Total energy: -253.780296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.780296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.423652 (E_RNA)
where:
Base-Base interactions energy: -182.058
where: short stacking energy: -70.750
Base-Backbone interact. energy: -0.546
local terms energy: -75.820075
where:
bonds (distance) C4'-P energy: -16.616
bonds (distance) P-C4' energy: -13.623
flat angles C4'-P-C4' energy: -15.245
flat angles P-C4'-P energy: -13.088
tors. eta vs tors. theta energy: -17.248
Dist. restrs. and SS energy: 4.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 449
Temperature: 1.350000
Total energy: -205.295902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.295902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.056111 (E_RNA)
where:
Base-Base interactions energy: -144.697
where: short stacking energy: -54.299
Base-Backbone interact. energy: -0.275
local terms energy: -72.083773
where:
bonds (distance) C4'-P energy: -19.032
bonds (distance) P-C4' energy: -15.454
flat angles C4'-P-C4' energy: -16.098
flat angles P-C4'-P energy: -5.492
tors. eta vs tors. theta energy: -16.008
Dist. restrs. and SS energy: 11.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 450
Temperature: 0.900000
Total energy: -341.223857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.223857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.312678 (E_RNA)
where:
Base-Base interactions energy: -245.115
where: short stacking energy: -95.285
Base-Backbone interact. energy: -0.341
local terms energy: -95.857118
where:
bonds (distance) C4'-P energy: -18.084
bonds (distance) P-C4' energy: -17.796
flat angles C4'-P-C4' energy: -22.479
flat angles P-C4'-P energy: -11.590
tors. eta vs tors. theta energy: -25.908
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 450
Temperature: 0.964286
Total energy: -337.230993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.230993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.283625 (E_RNA)
where:
Base-Base interactions energy: -238.140
where: short stacking energy: -88.976
Base-Backbone interact. energy: -0.345
local terms energy: -98.798480
where:
bonds (distance) C4'-P energy: -18.329
bonds (distance) P-C4' energy: -22.606
flat angles C4'-P-C4' energy: -23.338
flat angles P-C4'-P energy: -11.899
tors. eta vs tors. theta energy: -22.626
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 450
Temperature: 1.028571
Total energy: -325.679128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.679128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.926842 (E_RNA)
where:
Base-Base interactions energy: -239.992
where: short stacking energy: -90.926
Base-Backbone interact. energy: -0.578
local terms energy: -85.357312
where:
bonds (distance) C4'-P energy: -16.801
bonds (distance) P-C4' energy: -12.410
flat angles C4'-P-C4' energy: -19.181
flat angles P-C4'-P energy: -14.800
tors. eta vs tors. theta energy: -22.165
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 450
Temperature: 1.092857
Total energy: -312.625663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.625663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.645981 (E_RNA)
where:
Base-Base interactions energy: -227.472
where: short stacking energy: -88.701
Base-Backbone interact. energy: 1.046
local terms energy: -86.219821
where:
bonds (distance) C4'-P energy: -17.889
bonds (distance) P-C4' energy: -12.224
flat angles C4'-P-C4' energy: -18.169
flat angles P-C4'-P energy: -14.892
tors. eta vs tors. theta energy: -23.046
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 450
Temperature: 1.157143
Total energy: -308.920543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.920543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.958097 (E_RNA)
where:
Base-Base interactions energy: -219.569
where: short stacking energy: -85.368
Base-Backbone interact. energy: -0.281
local terms energy: -89.107609
where:
bonds (distance) C4'-P energy: -10.965
bonds (distance) P-C4' energy: -19.946
flat angles C4'-P-C4' energy: -19.263
flat angles P-C4'-P energy: -16.261
tors. eta vs tors. theta energy: -22.672
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 450
Temperature: 1.221429
Total energy: -266.424372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.424372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.757255 (E_RNA)
where:
Base-Base interactions energy: -191.048
where: short stacking energy: -77.115
Base-Backbone interact. energy: 2.095
local terms energy: -77.804686
where:
bonds (distance) C4'-P energy: -12.040
bonds (distance) P-C4' energy: -11.253
flat angles C4'-P-C4' energy: -21.306
flat angles P-C4'-P energy: -15.040
tors. eta vs tors. theta energy: -18.166
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 450
Temperature: 1.285714
Total energy: -206.345441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.345441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.452340 (E_RNA)
where:
Base-Base interactions energy: -147.756
where: short stacking energy: -55.816
Base-Backbone interact. energy: -0.502
local terms energy: -67.193930
where:
bonds (distance) C4'-P energy: -10.640
bonds (distance) P-C4' energy: -13.038
flat angles C4'-P-C4' energy: -20.102
flat angles P-C4'-P energy: -12.929
tors. eta vs tors. theta energy: -10.485
Dist. restrs. and SS energy: 9.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 450
Temperature: 1.350000
Total energy: -244.813822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.813822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.666991 (E_RNA)
where:
Base-Base interactions energy: -171.540
where: short stacking energy: -66.859
Base-Backbone interact. energy: 1.926
local terms energy: -84.052989
where:
bonds (distance) C4'-P energy: -18.925
bonds (distance) P-C4' energy: -15.937
flat angles C4'-P-C4' energy: -15.661
flat angles P-C4'-P energy: -14.734
tors. eta vs tors. theta energy: -18.796
Dist. restrs. and SS energy: 8.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 451
Temperature: 0.900000
Total energy: -346.034674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.034674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.223853 (E_RNA)
where:
Base-Base interactions energy: -250.003
where: short stacking energy: -99.454
Base-Backbone interact. energy: 0.071
local terms energy: -96.292487
where:
bonds (distance) C4'-P energy: -20.209
bonds (distance) P-C4' energy: -16.219
flat angles C4'-P-C4' energy: -19.726
flat angles P-C4'-P energy: -13.133
tors. eta vs tors. theta energy: -27.006
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 451
Temperature: 0.964286
Total energy: -332.061189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.061189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.078642 (E_RNA)
where:
Base-Base interactions energy: -233.973
where: short stacking energy: -95.034
Base-Backbone interact. energy: -0.979
local terms energy: -97.127122
where:
bonds (distance) C4'-P energy: -21.069
bonds (distance) P-C4' energy: -17.195
flat angles C4'-P-C4' energy: -18.643
flat angles P-C4'-P energy: -17.029
tors. eta vs tors. theta energy: -23.192
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 451
Temperature: 1.028571
Total energy: -328.700645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.700645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.784807 (E_RNA)
where:
Base-Base interactions energy: -243.306
where: short stacking energy: -90.578
Base-Backbone interact. energy: 0.866
local terms energy: -86.345105
where:
bonds (distance) C4'-P energy: -18.504
bonds (distance) P-C4' energy: -20.354
flat angles C4'-P-C4' energy: -17.347
flat angles P-C4'-P energy: -10.680
tors. eta vs tors. theta energy: -19.459
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 451
Temperature: 1.092857
Total energy: -318.218004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.218004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.455000 (E_RNA)
where:
Base-Base interactions energy: -224.977
where: short stacking energy: -89.792
Base-Backbone interact. energy: 0.090
local terms energy: -93.568354
where:
bonds (distance) C4'-P energy: -17.290
bonds (distance) P-C4' energy: -18.569
flat angles C4'-P-C4' energy: -19.374
flat angles P-C4'-P energy: -13.506
tors. eta vs tors. theta energy: -24.829
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 451
Temperature: 1.157143
Total energy: -305.131345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.131345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.158392 (E_RNA)
where:
Base-Base interactions energy: -221.844
where: short stacking energy: -80.802
Base-Backbone interact. energy: -0.145
local terms energy: -83.170031
where:
bonds (distance) C4'-P energy: -18.760
bonds (distance) P-C4' energy: -18.243
flat angles C4'-P-C4' energy: -18.511
flat angles P-C4'-P energy: -9.121
tors. eta vs tors. theta energy: -18.534
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 451
Temperature: 1.221429
Total energy: -223.259505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.259505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.033194 (E_RNA)
where:
Base-Base interactions energy: -154.360
where: short stacking energy: -59.451
Base-Backbone interact. energy: -0.279
local terms energy: -77.394350
where:
bonds (distance) C4'-P energy: -16.512
bonds (distance) P-C4' energy: -18.620
flat angles C4'-P-C4' energy: -19.503
flat angles P-C4'-P energy: -10.790
tors. eta vs tors. theta energy: -11.969
Dist. restrs. and SS energy: 8.774 (S_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: 1.285714
Total energy: -261.150217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.150217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.389347 (E_RNA)
where:
Base-Base interactions energy: -184.672
where: short stacking energy: -67.801
Base-Backbone interact. energy: -0.955
local terms energy: -75.762500
where:
bonds (distance) C4'-P energy: -19.141
bonds (distance) P-C4' energy: -15.467
flat angles C4'-P-C4' energy: -15.796
flat angles P-C4'-P energy: -9.719
tors. eta vs tors. theta energy: -15.640
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -238.536208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.536208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.200291 (E_RNA)
where:
Base-Base interactions energy: -173.264
where: short stacking energy: -69.072
Base-Backbone interact. energy: -0.652
local terms energy: -72.283799
where:
bonds (distance) C4'-P energy: -13.264
bonds (distance) P-C4' energy: -12.357
flat angles C4'-P-C4' energy: -18.759
flat angles P-C4'-P energy: -13.619
tors. eta vs tors. theta energy: -14.286
Dist. restrs. and SS energy: 7.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 452
Temperature: 0.900000
Total energy: -333.439120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.439120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.655199 (E_RNA)
where:
Base-Base interactions energy: -232.681
where: short stacking energy: -97.486
Base-Backbone interact. energy: -1.587
local terms energy: -99.387593
where:
bonds (distance) C4'-P energy: -20.178
bonds (distance) P-C4' energy: -18.899
flat angles C4'-P-C4' energy: -20.694
flat angles P-C4'-P energy: -13.976
tors. eta vs tors. theta energy: -25.640
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 452
Temperature: 0.964286
Total energy: -332.521271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.521271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.566420 (E_RNA)
where:
Base-Base interactions energy: -240.465
where: short stacking energy: -87.872
Base-Backbone interact. energy: -0.130
local terms energy: -91.970733
where:
bonds (distance) C4'-P energy: -17.162
bonds (distance) P-C4' energy: -22.507
flat angles C4'-P-C4' energy: -19.143
flat angles P-C4'-P energy: -9.951
tors. eta vs tors. theta energy: -23.208
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 452
Temperature: 1.028571
Total energy: -325.183551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.183551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.227447 (E_RNA)
where:
Base-Base interactions energy: -242.263
where: short stacking energy: -91.795
Base-Backbone interact. energy: -0.066
local terms energy: -82.898691
where:
bonds (distance) C4'-P energy: -17.427
bonds (distance) P-C4' energy: -9.920
flat angles C4'-P-C4' energy: -21.693
flat angles P-C4'-P energy: -14.106
tors. eta vs tors. theta energy: -19.754
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 452
Temperature: 1.092857
Total energy: -302.978706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.978706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.086930 (E_RNA)
where:
Base-Base interactions energy: -220.074
where: short stacking energy: -82.711
Base-Backbone interact. energy: -1.532
local terms energy: -81.481530
where:
bonds (distance) C4'-P energy: -15.025
bonds (distance) P-C4' energy: -15.479
flat angles C4'-P-C4' energy: -21.566
flat angles P-C4'-P energy: -9.149
tors. eta vs tors. theta energy: -20.262
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 452
Temperature: 1.157143
Total energy: -312.926014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.926014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.114468 (E_RNA)
where:
Base-Base interactions energy: -232.533
where: short stacking energy: -95.197
Base-Backbone interact. energy: -0.081
local terms energy: -80.500857
where:
bonds (distance) C4'-P energy: -18.523
bonds (distance) P-C4' energy: -11.549
flat angles C4'-P-C4' energy: -18.434
flat angles P-C4'-P energy: -14.037
tors. eta vs tors. theta energy: -17.957
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 452
Temperature: 1.221429
Total energy: -210.404441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.404441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.823150 (E_RNA)
where:
Base-Base interactions energy: -139.168
where: short stacking energy: -60.582
Base-Backbone interact. energy: -0.249
local terms energy: -81.406317
where:
bonds (distance) C4'-P energy: -20.066
bonds (distance) P-C4' energy: -19.186
flat angles C4'-P-C4' energy: -17.212
flat angles P-C4'-P energy: -12.287
tors. eta vs tors. theta energy: -12.656
Dist. restrs. and SS energy: 10.419 (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: 452
Temperature: 1.285714
Total energy: -261.499231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.499231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.965013 (E_RNA)
where:
Base-Base interactions energy: -186.011
where: short stacking energy: -68.164
Base-Backbone interact. energy: 0.459
local terms energy: -76.413427
where:
bonds (distance) C4'-P energy: -18.636
bonds (distance) P-C4' energy: -15.042
flat angles C4'-P-C4' energy: -17.572
flat angles P-C4'-P energy: -13.258
tors. eta vs tors. theta energy: -11.905
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 452
Temperature: 1.350000
Total energy: -221.637968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.637968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.327394 (E_RNA)
where:
Base-Base interactions energy: -156.277
where: short stacking energy: -61.462
Base-Backbone interact. energy: -1.085
local terms energy: -70.965159
where:
bonds (distance) C4'-P energy: -16.781
bonds (distance) P-C4' energy: -14.589
flat angles C4'-P-C4' energy: -18.102
flat angles P-C4'-P energy: -9.254
tors. eta vs tors. theta energy: -12.240
Dist. restrs. and SS energy: 6.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 453
Temperature: 0.900000
Total energy: -336.526821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.526821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.555859 (E_RNA)
where:
Base-Base interactions energy: -239.304
where: short stacking energy: -94.192
Base-Backbone interact. energy: 0.044
local terms energy: -97.295853
where:
bonds (distance) C4'-P energy: -17.919
bonds (distance) P-C4' energy: -19.365
flat angles C4'-P-C4' energy: -21.667
flat angles P-C4'-P energy: -14.869
tors. eta vs tors. theta energy: -23.475
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 453
Temperature: 0.964286
Total energy: -338.579908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.579908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.678588 (E_RNA)
where:
Base-Base interactions energy: -245.270
where: short stacking energy: -93.957
Base-Backbone interact. energy: 1.653
local terms energy: -95.061800
where:
bonds (distance) C4'-P energy: -12.998
bonds (distance) P-C4' energy: -23.726
flat angles C4'-P-C4' energy: -20.422
flat angles P-C4'-P energy: -11.906
tors. eta vs tors. theta energy: -26.011
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 453
Temperature: 1.028571
Total energy: -329.597120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.597120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.698927 (E_RNA)
where:
Base-Base interactions energy: -246.182
where: short stacking energy: -93.998
Base-Backbone interact. energy: 0.385
local terms energy: -83.901930
where:
bonds (distance) C4'-P energy: -15.457
bonds (distance) P-C4' energy: -16.486
flat angles C4'-P-C4' energy: -19.685
flat angles P-C4'-P energy: -12.462
tors. eta vs tors. theta energy: -19.812
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 453
Temperature: 1.092857
Total energy: -316.005973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.005973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.161643 (E_RNA)
where:
Base-Base interactions energy: -223.934
where: short stacking energy: -86.944
Base-Backbone interact. energy: 0.344
local terms energy: -92.571295
where:
bonds (distance) C4'-P energy: -19.012
bonds (distance) P-C4' energy: -22.882
flat angles C4'-P-C4' energy: -18.617
flat angles P-C4'-P energy: -9.072
tors. eta vs tors. theta energy: -22.988
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 453
Temperature: 1.157143
Total energy: -285.807203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.807203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.383531 (E_RNA)
where:
Base-Base interactions energy: -205.780
where: short stacking energy: -77.899
Base-Backbone interact. energy: -1.173
local terms energy: -79.429989
where:
bonds (distance) C4'-P energy: -14.182
bonds (distance) P-C4' energy: -18.070
flat angles C4'-P-C4' energy: -18.504
flat angles P-C4'-P energy: -9.306
tors. eta vs tors. theta energy: -19.367
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 453
Temperature: 1.221429
Total energy: -273.344228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.344228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.418360 (E_RNA)
where:
Base-Base interactions energy: -204.596
where: short stacking energy: -74.883
Base-Backbone interact. energy: 0.307
local terms energy: -69.129757
where:
bonds (distance) C4'-P energy: -15.307
bonds (distance) P-C4' energy: -13.297
flat angles C4'-P-C4' energy: -19.058
flat angles P-C4'-P energy: -7.039
tors. eta vs tors. theta energy: -14.429
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 453
Temperature: 1.285714
Total energy: -223.486161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.486161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.761476 (E_RNA)
where:
Base-Base interactions energy: -155.016
where: short stacking energy: -59.906
Base-Backbone interact. energy: -0.195
local terms energy: -70.551060
where:
bonds (distance) C4'-P energy: -14.788
bonds (distance) P-C4' energy: -18.884
flat angles C4'-P-C4' energy: -16.034
flat angles P-C4'-P energy: -8.355
tors. eta vs tors. theta energy: -12.489
Dist. restrs. and SS energy: 2.275 (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: 1
=====================================
Write number: 453
Temperature: 1.350000
Total energy: -225.390225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.390225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.291943 (E_RNA)
where:
Base-Base interactions energy: -159.552
where: short stacking energy: -61.606
Base-Backbone interact. energy: 0.274
local terms energy: -73.014430
where:
bonds (distance) C4'-P energy: -21.956
bonds (distance) P-C4' energy: -15.673
flat angles C4'-P-C4' energy: -13.682
flat angles P-C4'-P energy: -6.767
tors. eta vs tors. theta energy: -14.936
Dist. restrs. and SS energy: 6.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 454
Temperature: 0.900000
Total energy: -333.263164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.263164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.309086 (E_RNA)
where:
Base-Base interactions energy: -237.006
where: short stacking energy: -91.181
Base-Backbone interact. energy: -0.106
local terms energy: -96.196663
where:
bonds (distance) C4'-P energy: -16.597
bonds (distance) P-C4' energy: -19.926
flat angles C4'-P-C4' energy: -19.767
flat angles P-C4'-P energy: -16.018
tors. eta vs tors. theta energy: -23.888
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 454
Temperature: 0.964286
Total energy: -337.948201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.948201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.063658 (E_RNA)
where:
Base-Base interactions energy: -238.979
where: short stacking energy: -92.619
Base-Backbone interact. energy: -0.407
local terms energy: -98.677481
where:
bonds (distance) C4'-P energy: -19.685
bonds (distance) P-C4' energy: -17.749
flat angles C4'-P-C4' energy: -21.519
flat angles P-C4'-P energy: -16.349
tors. eta vs tors. theta energy: -23.376
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 454
Temperature: 1.028571
Total energy: -322.117506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.117506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.247268 (E_RNA)
where:
Base-Base interactions energy: -230.077
where: short stacking energy: -89.721
Base-Backbone interact. energy: -0.222
local terms energy: -91.947710
where:
bonds (distance) C4'-P energy: -19.584
bonds (distance) P-C4' energy: -18.765
flat angles C4'-P-C4' energy: -17.059
flat angles P-C4'-P energy: -12.657
tors. eta vs tors. theta energy: -23.884
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 454
Temperature: 1.092857
Total energy: -326.051428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.051428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.191446 (E_RNA)
where:
Base-Base interactions energy: -236.913
where: short stacking energy: -92.849
Base-Backbone interact. energy: 0.037
local terms energy: -89.314895
where:
bonds (distance) C4'-P energy: -13.862
bonds (distance) P-C4' energy: -22.259
flat angles C4'-P-C4' energy: -20.873
flat angles P-C4'-P energy: -11.753
tors. eta vs tors. theta energy: -20.567
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 454
Temperature: 1.157143
Total energy: -295.944835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.944835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.007188 (E_RNA)
where:
Base-Base interactions energy: -220.155
where: short stacking energy: -82.057
Base-Backbone interact. energy: -0.244
local terms energy: -75.609008
where:
bonds (distance) C4'-P energy: -17.638
bonds (distance) P-C4' energy: -15.515
flat angles C4'-P-C4' energy: -15.639
flat angles P-C4'-P energy: -6.239
tors. eta vs tors. theta energy: -20.578
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 454
Temperature: 1.221429
Total energy: -275.882755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.882755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.407559 (E_RNA)
where:
Base-Base interactions energy: -200.042
where: short stacking energy: -72.288
Base-Backbone interact. energy: -1.194
local terms energy: -75.171431
where:
bonds (distance) C4'-P energy: -16.305
bonds (distance) P-C4' energy: -19.547
flat angles C4'-P-C4' energy: -13.350
flat angles P-C4'-P energy: -12.211
tors. eta vs tors. theta energy: -13.758
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 454
Temperature: 1.285714
Total energy: -201.223365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.223365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.368678 (E_RNA)
where:
Base-Base interactions energy: -143.573
where: short stacking energy: -54.234
Base-Backbone interact. energy: -1.286
local terms energy: -62.509572
where:
bonds (distance) C4'-P energy: -12.786
bonds (distance) P-C4' energy: -11.481
flat angles C4'-P-C4' energy: -9.462
flat angles P-C4'-P energy: -16.129
tors. eta vs tors. theta energy: -12.651
Dist. restrs. and SS energy: 6.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 454
Temperature: 1.350000
Total energy: -238.224422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.224422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.997632 (E_RNA)
where:
Base-Base interactions energy: -177.947
where: short stacking energy: -70.219
Base-Backbone interact. energy: -0.600
local terms energy: -68.449761
where:
bonds (distance) C4'-P energy: -17.778
bonds (distance) P-C4' energy: -17.376
flat angles C4'-P-C4' energy: -17.146
flat angles P-C4'-P energy: -2.232
tors. eta vs tors. theta energy: -13.918
Dist. restrs. and SS energy: 8.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 455
Temperature: 0.900000
Total energy: -335.581999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.581999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.621481 (E_RNA)
where:
Base-Base interactions energy: -235.152
where: short stacking energy: -90.848
Base-Backbone interact. energy: 1.538
local terms energy: -102.007459
where:
bonds (distance) C4'-P energy: -20.072
bonds (distance) P-C4' energy: -17.029
flat angles C4'-P-C4' energy: -23.879
flat angles P-C4'-P energy: -16.501
tors. eta vs tors. theta energy: -24.526
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 455
Temperature: 0.964286
Total energy: -328.678042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.678042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.701351 (E_RNA)
where:
Base-Base interactions energy: -236.377
where: short stacking energy: -97.726
Base-Backbone interact. energy: -0.501
local terms energy: -91.823087
where:
bonds (distance) C4'-P energy: -16.358
bonds (distance) P-C4' energy: -19.678
flat angles C4'-P-C4' energy: -19.022
flat angles P-C4'-P energy: -11.380
tors. eta vs tors. theta energy: -25.384
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 455
Temperature: 1.028571
Total energy: -323.889507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.889507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.000456 (E_RNA)
where:
Base-Base interactions energy: -232.153
where: short stacking energy: -96.887
Base-Backbone interact. energy: -0.305
local terms energy: -91.542518
where:
bonds (distance) C4'-P energy: -16.790
bonds (distance) P-C4' energy: -16.537
flat angles C4'-P-C4' energy: -18.118
flat angles P-C4'-P energy: -17.565
tors. eta vs tors. theta energy: -22.532
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 455
Temperature: 1.092857
Total energy: -324.834334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.834334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.131524 (E_RNA)
where:
Base-Base interactions energy: -236.571
where: short stacking energy: -89.802
Base-Backbone interact. energy: -0.462
local terms energy: -88.099156
where:
bonds (distance) C4'-P energy: -17.665
bonds (distance) P-C4' energy: -18.790
flat angles C4'-P-C4' energy: -19.153
flat angles P-C4'-P energy: -13.672
tors. eta vs tors. theta energy: -18.819
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 455
Temperature: 1.157143
Total energy: -300.791941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.791941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.797885 (E_RNA)
where:
Base-Base interactions energy: -210.086
where: short stacking energy: -75.479
Base-Backbone interact. energy: -0.260
local terms energy: -90.451287
where:
bonds (distance) C4'-P energy: -16.748
bonds (distance) P-C4' energy: -19.488
flat angles C4'-P-C4' energy: -21.047
flat angles P-C4'-P energy: -11.907
tors. eta vs tors. theta energy: -21.262
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 455
Temperature: 1.221429
Total energy: -281.589537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.589537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.707637 (E_RNA)
where:
Base-Base interactions energy: -203.690
where: short stacking energy: -74.972
Base-Backbone interact. energy: 0.304
local terms energy: -78.322317
where:
bonds (distance) C4'-P energy: -18.044
bonds (distance) P-C4' energy: -21.222
flat angles C4'-P-C4' energy: -15.590
flat angles P-C4'-P energy: -10.539
tors. eta vs tors. theta energy: -12.928
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 455
Temperature: 1.285714
Total energy: -203.513861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.513861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.438143 (E_RNA)
where:
Base-Base interactions energy: -129.808
where: short stacking energy: -57.531
Base-Backbone interact. energy: 1.327
local terms energy: -81.957823
where:
bonds (distance) C4'-P energy: -21.612
bonds (distance) P-C4' energy: -15.539
flat angles C4'-P-C4' energy: -16.354
flat angles P-C4'-P energy: -16.812
tors. eta vs tors. theta energy: -11.642
Dist. restrs. and SS energy: 6.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -236.146731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.146731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.885179 (E_RNA)
where:
Base-Base interactions energy: -170.340
where: short stacking energy: -73.204
Base-Backbone interact. energy: -0.382
local terms energy: -72.162903
where:
bonds (distance) C4'-P energy: -15.775
bonds (distance) P-C4' energy: -12.106
flat angles C4'-P-C4' energy: -16.261
flat angles P-C4'-P energy: -12.686
tors. eta vs tors. theta energy: -15.335
Dist. restrs. and SS energy: 6.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 456
Temperature: 0.900000
Total energy: -344.594911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.594911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.691884 (E_RNA)
where:
Base-Base interactions energy: -243.481
where: short stacking energy: -96.093
Base-Backbone interact. energy: 0.834
local terms energy: -102.044788
where:
bonds (distance) C4'-P energy: -21.360
bonds (distance) P-C4' energy: -20.278
flat angles C4'-P-C4' energy: -20.565
flat angles P-C4'-P energy: -16.308
tors. eta vs tors. theta energy: -23.534
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 456
Temperature: 0.964286
Total energy: -334.182597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.182597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.383040 (E_RNA)
where:
Base-Base interactions energy: -240.259
where: short stacking energy: -98.554
Base-Backbone interact. energy: -0.602
local terms energy: -93.522147
where:
bonds (distance) C4'-P energy: -18.964
bonds (distance) P-C4' energy: -19.573
flat angles C4'-P-C4' energy: -18.948
flat angles P-C4'-P energy: -14.423
tors. eta vs tors. theta energy: -21.613
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 456
Temperature: 1.028571
Total energy: -333.707083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.707083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.891330 (E_RNA)
where:
Base-Base interactions energy: -233.994
where: short stacking energy: -93.911
Base-Backbone interact. energy: 0.543
local terms energy: -100.439931
where:
bonds (distance) C4'-P energy: -17.584
bonds (distance) P-C4' energy: -17.177
flat angles C4'-P-C4' energy: -22.288
flat angles P-C4'-P energy: -17.112
tors. eta vs tors. theta energy: -26.280
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 456
Temperature: 1.092857
Total energy: -328.662156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.662156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.700583 (E_RNA)
where:
Base-Base interactions energy: -242.649
where: short stacking energy: -91.716
Base-Backbone interact. energy: -0.190
local terms energy: -85.861495
where:
bonds (distance) C4'-P energy: -18.276
bonds (distance) P-C4' energy: -10.912
flat angles C4'-P-C4' energy: -18.586
flat angles P-C4'-P energy: -13.710
tors. eta vs tors. theta energy: -24.379
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 456
Temperature: 1.157143
Total energy: -307.382623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.382623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.038087 (E_RNA)
where:
Base-Base interactions energy: -218.551
where: short stacking energy: -90.135
Base-Backbone interact. energy: -0.389
local terms energy: -89.098852
where:
bonds (distance) C4'-P energy: -14.167
bonds (distance) P-C4' energy: -15.268
flat angles C4'-P-C4' energy: -19.972
flat angles P-C4'-P energy: -12.629
tors. eta vs tors. theta energy: -27.063
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 456
Temperature: 1.221429
Total energy: -283.904147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.904147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.162688 (E_RNA)
where:
Base-Base interactions energy: -206.613
where: short stacking energy: -72.147
Base-Backbone interact. energy: 0.362
local terms energy: -77.912345
where:
bonds (distance) C4'-P energy: -9.823
bonds (distance) P-C4' energy: -14.707
flat angles C4'-P-C4' energy: -20.235
flat angles P-C4'-P energy: -13.098
tors. eta vs tors. theta energy: -20.050
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 456
Temperature: 1.285714
Total energy: -242.118221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.118221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.712552 (E_RNA)
where:
Base-Base interactions energy: -176.583
where: short stacking energy: -74.830
Base-Backbone interact. energy: 0.316
local terms energy: -73.446225
where:
bonds (distance) C4'-P energy: -13.746
bonds (distance) P-C4' energy: -19.142
flat angles C4'-P-C4' energy: -12.942
flat angles P-C4'-P energy: -10.307
tors. eta vs tors. theta energy: -17.309
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: 8, replica: 3
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -220.855247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.855247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.169701 (E_RNA)
where:
Base-Base interactions energy: -162.479
where: short stacking energy: -66.705
Base-Backbone interact. energy: -0.150
local terms energy: -58.540768
where:
bonds (distance) C4'-P energy: -9.671
bonds (distance) P-C4' energy: -10.465
flat angles C4'-P-C4' energy: -13.297
flat angles P-C4'-P energy: -10.669
tors. eta vs tors. theta energy: -14.438
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 457
Temperature: 0.900000
Total energy: -335.841467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.841467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.977400 (E_RNA)
where:
Base-Base interactions energy: -237.134
where: short stacking energy: -99.720
Base-Backbone interact. energy: 0.250
local terms energy: -99.093236
where:
bonds (distance) C4'-P energy: -18.593
bonds (distance) P-C4' energy: -17.687
flat angles C4'-P-C4' energy: -22.161
flat angles P-C4'-P energy: -16.646
tors. eta vs tors. theta energy: -24.006
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 457
Temperature: 0.964286
Total energy: -334.911024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.911024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.129361 (E_RNA)
where:
Base-Base interactions energy: -241.776
where: short stacking energy: -89.244
Base-Backbone interact. energy: -0.577
local terms energy: -92.776768
where:
bonds (distance) C4'-P energy: -14.720
bonds (distance) P-C4' energy: -20.024
flat angles C4'-P-C4' energy: -19.222
flat angles P-C4'-P energy: -10.930
tors. eta vs tors. theta energy: -27.881
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 457
Temperature: 1.028571
Total energy: -317.300184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.300184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.427113 (E_RNA)
where:
Base-Base interactions energy: -227.151
where: short stacking energy: -89.412
Base-Backbone interact. energy: -0.398
local terms energy: -89.877633
where:
bonds (distance) C4'-P energy: -14.668
bonds (distance) P-C4' energy: -19.554
flat angles C4'-P-C4' energy: -17.475
flat angles P-C4'-P energy: -14.290
tors. eta vs tors. theta energy: -23.891
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 457
Temperature: 1.092857
Total energy: -329.973967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.973967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.985433 (E_RNA)
where:
Base-Base interactions energy: -239.248
where: short stacking energy: -85.346
Base-Backbone interact. energy: -0.816
local terms energy: -89.921328
where:
bonds (distance) C4'-P energy: -16.590
bonds (distance) P-C4' energy: -19.692
flat angles C4'-P-C4' energy: -19.006
flat angles P-C4'-P energy: -13.040
tors. eta vs tors. theta energy: -21.593
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 457
Temperature: 1.157143
Total energy: -306.871927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.871927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.027052 (E_RNA)
where:
Base-Base interactions energy: -218.845
where: short stacking energy: -88.943
Base-Backbone interact. energy: 0.073
local terms energy: -88.255267
where:
bonds (distance) C4'-P energy: -16.719
bonds (distance) P-C4' energy: -18.261
flat angles C4'-P-C4' energy: -18.922
flat angles P-C4'-P energy: -12.439
tors. eta vs tors. theta energy: -21.915
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 457
Temperature: 1.221429
Total energy: -244.426098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.426098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.570321 (E_RNA)
where:
Base-Base interactions energy: -168.897
where: short stacking energy: -66.559
Base-Backbone interact. energy: -1.180
local terms energy: -82.492469
where:
bonds (distance) C4'-P energy: -15.460
bonds (distance) P-C4' energy: -19.877
flat angles C4'-P-C4' energy: -17.737
flat angles P-C4'-P energy: -13.064
tors. eta vs tors. theta energy: -16.355
Dist. restrs. and SS energy: 8.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 457
Temperature: 1.285714
Total energy: -247.911477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.911477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.987519 (E_RNA)
where:
Base-Base interactions energy: -178.890
where: short stacking energy: -63.788
Base-Backbone interact. energy: 3.755
local terms energy: -72.852691
where:
bonds (distance) C4'-P energy: -10.073
bonds (distance) P-C4' energy: -22.370
flat angles C4'-P-C4' energy: -11.433
flat angles P-C4'-P energy: -13.441
tors. eta vs tors. theta energy: -15.536
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 457
Temperature: 1.350000
Total energy: -228.610188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.610188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.480841 (E_RNA)
where:
Base-Base interactions energy: -157.329
where: short stacking energy: -62.680
Base-Backbone interact. energy: -0.367
local terms energy: -71.784245
where:
bonds (distance) C4'-P energy: -18.106
bonds (distance) P-C4' energy: -16.304
flat angles C4'-P-C4' energy: -12.516
flat angles P-C4'-P energy: -8.902
tors. eta vs tors. theta energy: -15.956
Dist. restrs. and SS energy: 0.871 (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: 5
=====================================
Write number: 458
Temperature: 0.900000
Total energy: -341.442916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.442916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.493791 (E_RNA)
where:
Base-Base interactions energy: -240.002
where: short stacking energy: -93.038
Base-Backbone interact. energy: -0.040
local terms energy: -101.452064
where:
bonds (distance) C4'-P energy: -17.802
bonds (distance) P-C4' energy: -21.058
flat angles C4'-P-C4' energy: -22.654
flat angles P-C4'-P energy: -15.376
tors. eta vs tors. theta energy: -24.562
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 458
Temperature: 0.964286
Total energy: -337.717708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.717708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.719870 (E_RNA)
where:
Base-Base interactions energy: -236.410
where: short stacking energy: -99.659
Base-Backbone interact. energy: -0.813
local terms energy: -100.497405
where:
bonds (distance) C4'-P energy: -16.801
bonds (distance) P-C4' energy: -22.398
flat angles C4'-P-C4' energy: -19.937
flat angles P-C4'-P energy: -15.444
tors. eta vs tors. theta energy: -25.917
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 458
Temperature: 1.028571
Total energy: -341.047639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.047639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.091875 (E_RNA)
where:
Base-Base interactions energy: -241.484
where: short stacking energy: -86.155
Base-Backbone interact. energy: -0.357
local terms energy: -99.251433
where:
bonds (distance) C4'-P energy: -22.726
bonds (distance) P-C4' energy: -19.482
flat angles C4'-P-C4' energy: -22.295
flat angles P-C4'-P energy: -13.565
tors. eta vs tors. theta energy: -21.183
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 458
Temperature: 1.092857
Total energy: -314.610200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.610200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.794952 (E_RNA)
where:
Base-Base interactions energy: -228.095
where: short stacking energy: -91.199
Base-Backbone interact. energy: -0.602
local terms energy: -86.097779
where:
bonds (distance) C4'-P energy: -16.217
bonds (distance) P-C4' energy: -21.366
flat angles C4'-P-C4' energy: -16.018
flat angles P-C4'-P energy: -8.626
tors. eta vs tors. theta energy: -23.871
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 458
Temperature: 1.157143
Total energy: -271.994894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.994894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.732481 (E_RNA)
where:
Base-Base interactions energy: -198.008
where: short stacking energy: -80.404
Base-Backbone interact. energy: -0.330
local terms energy: -84.393926
where:
bonds (distance) C4'-P energy: -13.308
bonds (distance) P-C4' energy: -19.206
flat angles C4'-P-C4' energy: -19.097
flat angles P-C4'-P energy: -15.311
tors. eta vs tors. theta energy: -17.472
Dist. restrs. and SS energy: 10.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 458
Temperature: 1.221429
Total energy: -289.642637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.642637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.796226 (E_RNA)
where:
Base-Base interactions energy: -206.333
where: short stacking energy: -74.938
Base-Backbone interact. energy: -0.560
local terms energy: -82.903712
where:
bonds (distance) C4'-P energy: -18.215
bonds (distance) P-C4' energy: -12.716
flat angles C4'-P-C4' energy: -14.216
flat angles P-C4'-P energy: -14.223
tors. eta vs tors. theta energy: -23.532
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 458
Temperature: 1.285714
Total energy: -252.706094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.706094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.997029 (E_RNA)
where:
Base-Base interactions energy: -182.799
where: short stacking energy: -72.096
Base-Backbone interact. energy: 0.023
local terms energy: -70.221371
where:
bonds (distance) C4'-P energy: -18.619
bonds (distance) P-C4' energy: -12.543
flat angles C4'-P-C4' energy: -18.350
flat angles P-C4'-P energy: -5.484
tors. eta vs tors. theta energy: -15.225
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 458
Temperature: 1.350000
Total energy: -204.865664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.865664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.184188 (E_RNA)
where:
Base-Base interactions energy: -159.230
where: short stacking energy: -54.056
Base-Backbone interact. energy: 1.321
local terms energy: -47.274425
where:
bonds (distance) C4'-P energy: -11.622
bonds (distance) P-C4' energy: -17.993
flat angles C4'-P-C4' energy: -11.485
flat angles P-C4'-P energy: -2.579
tors. eta vs tors. theta energy: -3.595
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -336.452875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.452875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.503520 (E_RNA)
where:
Base-Base interactions energy: -243.987
where: short stacking energy: -97.315
Base-Backbone interact. energy: -0.103
local terms energy: -92.413755
where:
bonds (distance) C4'-P energy: -16.484
bonds (distance) P-C4' energy: -18.353
flat angles C4'-P-C4' energy: -19.361
flat angles P-C4'-P energy: -13.279
tors. eta vs tors. theta energy: -24.937
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 459
Temperature: 0.964286
Total energy: -334.410166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.410166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.482757 (E_RNA)
where:
Base-Base interactions energy: -228.174
where: short stacking energy: -86.684
Base-Backbone interact. energy: -0.550
local terms energy: -105.758489
where:
bonds (distance) C4'-P energy: -20.863
bonds (distance) P-C4' energy: -22.309
flat angles C4'-P-C4' energy: -21.994
flat angles P-C4'-P energy: -16.124
tors. eta vs tors. theta energy: -24.469
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 459
Temperature: 1.028571
Total energy: -333.584082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.584082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.776405 (E_RNA)
where:
Base-Base interactions energy: -239.893
where: short stacking energy: -97.959
Base-Backbone interact. energy: -0.641
local terms energy: -93.242303
where:
bonds (distance) C4'-P energy: -18.210
bonds (distance) P-C4' energy: -18.435
flat angles C4'-P-C4' energy: -18.488
flat angles P-C4'-P energy: -11.194
tors. eta vs tors. theta energy: -26.916
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 459
Temperature: 1.092857
Total energy: -311.502595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.502595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.752642 (E_RNA)
where:
Base-Base interactions energy: -231.810
where: short stacking energy: -89.130
Base-Backbone interact. energy: -0.878
local terms energy: -79.064630
where:
bonds (distance) C4'-P energy: -22.098
bonds (distance) P-C4' energy: -14.296
flat angles C4'-P-C4' energy: -13.232
flat angles P-C4'-P energy: -7.478
tors. eta vs tors. theta energy: -21.961
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 459
Temperature: 1.157143
Total energy: -287.047407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.047407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.993323 (E_RNA)
where:
Base-Base interactions energy: -211.681
where: short stacking energy: -81.430
Base-Backbone interact. energy: -0.961
local terms energy: -83.351374
where:
bonds (distance) C4'-P energy: -13.596
bonds (distance) P-C4' energy: -11.118
flat angles C4'-P-C4' energy: -18.672
flat angles P-C4'-P energy: -15.524
tors. eta vs tors. theta energy: -24.441
Dist. restrs. and SS energy: 8.946 (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: 459
Temperature: 1.221429
Total energy: -272.268517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.268517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.408227 (E_RNA)
where:
Base-Base interactions energy: -193.132
where: short stacking energy: -76.757
Base-Backbone interact. energy: 1.071
local terms energy: -80.346526
where:
bonds (distance) C4'-P energy: -12.334
bonds (distance) P-C4' energy: -20.958
flat angles C4'-P-C4' energy: -20.914
flat angles P-C4'-P energy: -10.746
tors. eta vs tors. theta energy: -15.393
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 459
Temperature: 1.285714
Total energy: -276.089657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.089657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.372682 (E_RNA)
where:
Base-Base interactions energy: -199.219
where: short stacking energy: -78.892
Base-Backbone interact. energy: -0.319
local terms energy: -76.834125
where:
bonds (distance) C4'-P energy: -13.746
bonds (distance) P-C4' energy: -14.088
flat angles C4'-P-C4' energy: -17.874
flat angles P-C4'-P energy: -14.502
tors. eta vs tors. theta energy: -16.624
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 459
Temperature: 1.350000
Total energy: -175.210053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.210053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.130446 (E_RNA)
where:
Base-Base interactions energy: -117.446
where: short stacking energy: -44.056
Base-Backbone interact. energy: -0.473
local terms energy: -66.210991
where:
bonds (distance) C4'-P energy: -11.759
bonds (distance) P-C4' energy: -20.619
flat angles C4'-P-C4' energy: -15.927
flat angles P-C4'-P energy: -9.590
tors. eta vs tors. theta energy: -8.316
Dist. restrs. and SS energy: 8.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 460
Temperature: 0.900000
Total energy: -343.532730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.532730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.624103 (E_RNA)
where:
Base-Base interactions energy: -245.490
where: short stacking energy: -96.186
Base-Backbone interact. energy: -1.532
local terms energy: -96.601971
where:
bonds (distance) C4'-P energy: -21.603
bonds (distance) P-C4' energy: -17.325
flat angles C4'-P-C4' energy: -19.586
flat angles P-C4'-P energy: -13.148
tors. eta vs tors. theta energy: -24.940
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 460
Temperature: 0.964286
Total energy: -332.702753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.702753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.784595 (E_RNA)
where:
Base-Base interactions energy: -241.882
where: short stacking energy: -89.218
Base-Backbone interact. energy: -0.880
local terms energy: -90.022284
where:
bonds (distance) C4'-P energy: -17.086
bonds (distance) P-C4' energy: -15.830
flat angles C4'-P-C4' energy: -16.489
flat angles P-C4'-P energy: -13.457
tors. eta vs tors. theta energy: -27.161
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 460
Temperature: 1.028571
Total energy: -322.078939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.078939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.138697 (E_RNA)
where:
Base-Base interactions energy: -236.426
where: short stacking energy: -97.519
Base-Backbone interact. energy: -0.505
local terms energy: -85.207424
where:
bonds (distance) C4'-P energy: -13.253
bonds (distance) P-C4' energy: -22.209
flat angles C4'-P-C4' energy: -17.705
flat angles P-C4'-P energy: -10.806
tors. eta vs tors. theta energy: -21.235
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 460
Temperature: 1.092857
Total energy: -313.757567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.757567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.983544 (E_RNA)
where:
Base-Base interactions energy: -222.361
where: short stacking energy: -86.397
Base-Backbone interact. energy: -0.649
local terms energy: -90.973931
where:
bonds (distance) C4'-P energy: -18.547
bonds (distance) P-C4' energy: -20.142
flat angles C4'-P-C4' energy: -19.777
flat angles P-C4'-P energy: -10.928
tors. eta vs tors. theta energy: -21.580
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 460
Temperature: 1.157143
Total energy: -275.460368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.460368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.635790 (E_RNA)
where:
Base-Base interactions energy: -187.508
where: short stacking energy: -66.879
Base-Backbone interact. energy: 1.724
local terms energy: -89.851831
where:
bonds (distance) C4'-P energy: -17.793
bonds (distance) P-C4' energy: -19.645
flat angles C4'-P-C4' energy: -18.412
flat angles P-C4'-P energy: -17.295
tors. eta vs tors. theta energy: -16.707
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 460
Temperature: 1.221429
Total energy: -282.665581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.665581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.246827 (E_RNA)
where:
Base-Base interactions energy: -197.342
where: short stacking energy: -82.826
Base-Backbone interact. energy: -0.459
local terms energy: -93.444977
where:
bonds (distance) C4'-P energy: -19.453
bonds (distance) P-C4' energy: -18.409
flat angles C4'-P-C4' energy: -17.659
flat angles P-C4'-P energy: -13.103
tors. eta vs tors. theta energy: -24.820
Dist. restrs. and SS energy: 8.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 460
Temperature: 1.285714
Total energy: -287.108549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.108549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.230207 (E_RNA)
where:
Base-Base interactions energy: -197.808
where: short stacking energy: -71.030
Base-Backbone interact. energy: -1.203
local terms energy: -88.219005
where:
bonds (distance) C4'-P energy: -20.183
bonds (distance) P-C4' energy: -18.977
flat angles C4'-P-C4' energy: -17.627
flat angles P-C4'-P energy: -11.315
tors. eta vs tors. theta energy: -20.118
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 460
Temperature: 1.350000
Total energy: -197.904885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.904885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.364147 (E_RNA)
where:
Base-Base interactions energy: -144.249
where: short stacking energy: -58.816
Base-Backbone interact. energy: 1.839
local terms energy: -64.953740
where:
bonds (distance) C4'-P energy: -17.874
bonds (distance) P-C4' energy: -13.967
flat angles C4'-P-C4' energy: -10.494
flat angles P-C4'-P energy: -11.376
tors. eta vs tors. theta energy: -11.243
Dist. restrs. and SS energy: 9.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 461
Temperature: 0.900000
Total energy: -345.184382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.184382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.277822 (E_RNA)
where:
Base-Base interactions energy: -250.567
where: short stacking energy: -94.727
Base-Backbone interact. energy: -1.824
local terms energy: -92.886459
where:
bonds (distance) C4'-P energy: -18.424
bonds (distance) P-C4' energy: -14.123
flat angles C4'-P-C4' energy: -21.673
flat angles P-C4'-P energy: -12.941
tors. eta vs tors. theta energy: -25.725
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 461
Temperature: 0.964286
Total energy: -334.211737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.211737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.270200 (E_RNA)
where:
Base-Base interactions energy: -241.237
where: short stacking energy: -89.371
Base-Backbone interact. energy: -0.866
local terms energy: -92.167899
where:
bonds (distance) C4'-P energy: -14.032
bonds (distance) P-C4' energy: -19.220
flat angles C4'-P-C4' energy: -20.372
flat angles P-C4'-P energy: -15.647
tors. eta vs tors. theta energy: -22.897
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 461
Temperature: 1.028571
Total energy: -321.608635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.608635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.829978 (E_RNA)
where:
Base-Base interactions energy: -234.653
where: short stacking energy: -90.688
Base-Backbone interact. energy: 3.614
local terms energy: -90.791344
where:
bonds (distance) C4'-P energy: -20.050
bonds (distance) P-C4' energy: -11.350
flat angles C4'-P-C4' energy: -20.973
flat angles P-C4'-P energy: -15.236
tors. eta vs tors. theta energy: -23.183
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 461
Temperature: 1.092857
Total energy: -306.505187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.505187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.581686 (E_RNA)
where:
Base-Base interactions energy: -219.602
where: short stacking energy: -79.445
Base-Backbone interact. energy: -0.436
local terms energy: -86.543117
where:
bonds (distance) C4'-P energy: -17.187
bonds (distance) P-C4' energy: -17.308
flat angles C4'-P-C4' energy: -21.367
flat angles P-C4'-P energy: -11.277
tors. eta vs tors. theta energy: -19.404
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 461
Temperature: 1.157143
Total energy: -273.753751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.753751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.813126 (E_RNA)
where:
Base-Base interactions energy: -191.458
where: short stacking energy: -66.708
Base-Backbone interact. energy: 2.113
local terms energy: -84.468583
where:
bonds (distance) C4'-P energy: -17.132
bonds (distance) P-C4' energy: -21.139
flat angles C4'-P-C4' energy: -19.581
flat angles P-C4'-P energy: -11.556
tors. eta vs tors. theta energy: -15.060
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 461
Temperature: 1.221429
Total energy: -289.695219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.695219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.750440 (E_RNA)
where:
Base-Base interactions energy: -199.950
where: short stacking energy: -73.465
Base-Backbone interact. energy: -1.693
local terms energy: -88.107563
where:
bonds (distance) C4'-P energy: -16.148
bonds (distance) P-C4' energy: -21.119
flat angles C4'-P-C4' energy: -21.152
flat angles P-C4'-P energy: -11.333
tors. eta vs tors. theta energy: -18.356
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 461
Temperature: 1.285714
Total energy: -285.026400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.026400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.058145 (E_RNA)
where:
Base-Base interactions energy: -218.441
where: short stacking energy: -88.286
Base-Backbone interact. energy: 0.971
local terms energy: -77.588825
where:
bonds (distance) C4'-P energy: -13.832
bonds (distance) P-C4' energy: -9.378
flat angles C4'-P-C4' energy: -15.506
flat angles P-C4'-P energy: -15.477
tors. eta vs tors. theta energy: -23.395
Dist. restrs. and SS energy: 10.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 461
Temperature: 1.350000
Total energy: -203.990985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.990985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.048866 (E_RNA)
where:
Base-Base interactions energy: -142.638
where: short stacking energy: -57.519
Base-Backbone interact. energy: -0.273
local terms energy: -66.137763
where:
bonds (distance) C4'-P energy: -15.538
bonds (distance) P-C4' energy: -18.431
flat angles C4'-P-C4' energy: -11.256
flat angles P-C4'-P energy: -11.339
tors. eta vs tors. theta energy: -9.575
Dist. restrs. and SS energy: 5.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 462
Temperature: 0.900000
Total energy: -340.458423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.458423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.552713 (E_RNA)
where:
Base-Base interactions energy: -250.548
where: short stacking energy: -100.414
Base-Backbone interact. energy: -0.661
local terms energy: -89.343521
where:
bonds (distance) C4'-P energy: -21.178
bonds (distance) P-C4' energy: -18.803
flat angles C4'-P-C4' energy: -16.767
flat angles P-C4'-P energy: -11.336
tors. eta vs tors. theta energy: -21.261
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 462
Temperature: 0.964286
Total energy: -336.153019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.153019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.343959 (E_RNA)
where:
Base-Base interactions energy: -239.879
where: short stacking energy: -102.082
Base-Backbone interact. energy: -0.593
local terms energy: -95.871651
where:
bonds (distance) C4'-P energy: -19.354
bonds (distance) P-C4' energy: -18.086
flat angles C4'-P-C4' energy: -20.953
flat angles P-C4'-P energy: -15.729
tors. eta vs tors. theta energy: -21.750
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 462
Temperature: 1.028571
Total energy: -322.770000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.770000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.791612 (E_RNA)
where:
Base-Base interactions energy: -225.808
where: short stacking energy: -85.975
Base-Backbone interact. energy: -0.294
local terms energy: -96.689790
where:
bonds (distance) C4'-P energy: -19.873
bonds (distance) P-C4' energy: -18.615
flat angles C4'-P-C4' energy: -20.214
flat angles P-C4'-P energy: -16.003
tors. eta vs tors. theta energy: -21.984
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 462
Temperature: 1.092857
Total energy: -312.991937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.991937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.096263 (E_RNA)
where:
Base-Base interactions energy: -218.790
where: short stacking energy: -88.173
Base-Backbone interact. energy: -0.115
local terms energy: -94.192000
where:
bonds (distance) C4'-P energy: -18.754
bonds (distance) P-C4' energy: -17.104
flat angles C4'-P-C4' energy: -20.923
flat angles P-C4'-P energy: -16.448
tors. eta vs tors. theta energy: -20.963
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 462
Temperature: 1.157143
Total energy: -288.025991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.025991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.545259 (E_RNA)
where:
Base-Base interactions energy: -201.026
where: short stacking energy: -76.336
Base-Backbone interact. energy: -0.336
local terms energy: -87.183459
where:
bonds (distance) C4'-P energy: -14.701
bonds (distance) P-C4' energy: -19.200
flat angles C4'-P-C4' energy: -21.753
flat angles P-C4'-P energy: -15.231
tors. eta vs tors. theta energy: -16.299
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 462
Temperature: 1.221429
Total energy: -267.166640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.166640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.582057 (E_RNA)
where:
Base-Base interactions energy: -188.292
where: short stacking energy: -73.988
Base-Backbone interact. energy: -0.396
local terms energy: -78.894104
where:
bonds (distance) C4'-P energy: -14.467
bonds (distance) P-C4' energy: -16.445
flat angles C4'-P-C4' energy: -16.337
flat angles P-C4'-P energy: -15.263
tors. eta vs tors. theta energy: -16.383
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 462
Temperature: 1.285714
Total energy: -273.600473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.600473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.061766 (E_RNA)
where:
Base-Base interactions energy: -210.051
where: short stacking energy: -79.788
Base-Backbone interact. energy: -0.233
local terms energy: -71.778089
where:
bonds (distance) C4'-P energy: -13.873
bonds (distance) P-C4' energy: -13.322
flat angles C4'-P-C4' energy: -13.080
flat angles P-C4'-P energy: -9.419
tors. eta vs tors. theta energy: -22.084
Dist. restrs. and SS energy: 8.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -209.999588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.999588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.686348 (E_RNA)
where:
Base-Base interactions energy: -143.492
where: short stacking energy: -48.366
Base-Backbone interact. energy: 0.101
local terms energy: -68.295618
where:
bonds (distance) C4'-P energy: -14.584
bonds (distance) P-C4' energy: -14.541
flat angles C4'-P-C4' energy: -19.901
flat angles P-C4'-P energy: -3.761
tors. eta vs tors. theta energy: -15.510
Dist. restrs. and SS energy: 1.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 463
Temperature: 0.900000
Total energy: -346.770699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.770699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.770699 (E_RNA)
where:
Base-Base interactions energy: -244.489
where: short stacking energy: -96.838
Base-Backbone interact. energy: -1.753
local terms energy: -100.527884
where:
bonds (distance) C4'-P energy: -21.737
bonds (distance) P-C4' energy: -21.855
flat angles C4'-P-C4' energy: -21.248
flat angles P-C4'-P energy: -14.453
tors. eta vs tors. theta energy: -21.235
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 463
Temperature: 0.964286
Total energy: -328.407173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.407173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.536221 (E_RNA)
where:
Base-Base interactions energy: -236.713
where: short stacking energy: -98.527
Base-Backbone interact. energy: -0.579
local terms energy: -91.244187
where:
bonds (distance) C4'-P energy: -22.038
bonds (distance) P-C4' energy: -14.361
flat angles C4'-P-C4' energy: -17.279
flat angles P-C4'-P energy: -14.279
tors. eta vs tors. theta energy: -23.288
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 463
Temperature: 1.028571
Total energy: -329.517028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.517028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.590960 (E_RNA)
where:
Base-Base interactions energy: -237.952
where: short stacking energy: -89.388
Base-Backbone interact. energy: 1.519
local terms energy: -93.158644
where:
bonds (distance) C4'-P energy: -18.073
bonds (distance) P-C4' energy: -20.743
flat angles C4'-P-C4' energy: -20.525
flat angles P-C4'-P energy: -11.553
tors. eta vs tors. theta energy: -22.264
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 463
Temperature: 1.092857
Total energy: -305.810870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.810870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.840519 (E_RNA)
where:
Base-Base interactions energy: -222.258
where: short stacking energy: -85.474
Base-Backbone interact. energy: -1.251
local terms energy: -82.331635
where:
bonds (distance) C4'-P energy: -16.466
bonds (distance) P-C4' energy: -19.382
flat angles C4'-P-C4' energy: -20.535
flat angles P-C4'-P energy: -6.437
tors. eta vs tors. theta energy: -19.511
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 463
Temperature: 1.157143
Total energy: -306.777259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.777259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.133271 (E_RNA)
where:
Base-Base interactions energy: -206.552
where: short stacking energy: -78.868
Base-Backbone interact. energy: -0.386
local terms energy: -100.195830
where:
bonds (distance) C4'-P energy: -19.133
bonds (distance) P-C4' energy: -19.766
flat angles C4'-P-C4' energy: -21.889
flat angles P-C4'-P energy: -15.861
tors. eta vs tors. theta energy: -23.547
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 463
Temperature: 1.221429
Total energy: -268.158407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.158407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.097597 (E_RNA)
where:
Base-Base interactions energy: -199.337
where: short stacking energy: -72.459
Base-Backbone interact. energy: -0.900
local terms energy: -74.860474
where:
bonds (distance) C4'-P energy: -10.164
bonds (distance) P-C4' energy: -18.309
flat angles C4'-P-C4' energy: -17.080
flat angles P-C4'-P energy: -9.212
tors. eta vs tors. theta energy: -20.096
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: 7, replica: 2
=====================================
Write number: 463
Temperature: 1.285714
Total energy: -264.402638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.402638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.415750 (E_RNA)
where:
Base-Base interactions energy: -185.676
where: short stacking energy: -67.210
Base-Backbone interact. energy: 0.148
local terms energy: -78.888118
where:
bonds (distance) C4'-P energy: -18.478
bonds (distance) P-C4' energy: -12.711
flat angles C4'-P-C4' energy: -17.234
flat angles P-C4'-P energy: -13.292
tors. eta vs tors. theta energy: -17.173
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 463
Temperature: 1.350000
Total energy: -210.893189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.893189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.531857 (E_RNA)
where:
Base-Base interactions energy: -147.531
where: short stacking energy: -62.332
Base-Backbone interact. energy: -0.970
local terms energy: -69.030414
where:
bonds (distance) C4'-P energy: -15.096
bonds (distance) P-C4' energy: -12.449
flat angles C4'-P-C4' energy: -14.829
flat angles P-C4'-P energy: -15.537
tors. eta vs tors. theta energy: -11.119
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: 1, replica: 8
=====================================
Write number: 464
Temperature: 0.900000
Total energy: -350.153491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.153491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.215875 (E_RNA)
where:
Base-Base interactions energy: -251.076
where: short stacking energy: -95.468
Base-Backbone interact. energy: -1.086
local terms energy: -98.054452
where:
bonds (distance) C4'-P energy: -22.328
bonds (distance) P-C4' energy: -17.356
flat angles C4'-P-C4' energy: -21.227
flat angles P-C4'-P energy: -15.074
tors. eta vs tors. theta energy: -22.069
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 464
Temperature: 0.964286
Total energy: -332.272882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.272882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.287713 (E_RNA)
where:
Base-Base interactions energy: -235.149
where: short stacking energy: -92.246
Base-Backbone interact. energy: -0.515
local terms energy: -96.623121
where:
bonds (distance) C4'-P energy: -18.627
bonds (distance) P-C4' energy: -18.013
flat angles C4'-P-C4' energy: -19.981
flat angles P-C4'-P energy: -15.209
tors. eta vs tors. theta energy: -24.793
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 464
Temperature: 1.028571
Total energy: -351.403635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.403635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.532380 (E_RNA)
where:
Base-Base interactions energy: -251.210
where: short stacking energy: -98.631
Base-Backbone interact. energy: -0.418
local terms energy: -99.904366
where:
bonds (distance) C4'-P energy: -20.143
bonds (distance) P-C4' energy: -18.684
flat angles C4'-P-C4' energy: -21.382
flat angles P-C4'-P energy: -14.487
tors. eta vs tors. theta energy: -25.208
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 464
Temperature: 1.092857
Total energy: -304.177567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.177567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.385541 (E_RNA)
where:
Base-Base interactions energy: -211.366
where: short stacking energy: -83.003
Base-Backbone interact. energy: -0.741
local terms energy: -92.279420
where:
bonds (distance) C4'-P energy: -14.233
bonds (distance) P-C4' energy: -22.514
flat angles C4'-P-C4' energy: -20.750
flat angles P-C4'-P energy: -16.282
tors. eta vs tors. theta energy: -18.500
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 464
Temperature: 1.157143
Total energy: -292.409307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.409307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.719698 (E_RNA)
where:
Base-Base interactions energy: -222.223
where: short stacking energy: -77.801
Base-Backbone interact. energy: -1.153
local terms energy: -69.343304
where:
bonds (distance) C4'-P energy: -7.328
bonds (distance) P-C4' energy: -18.434
flat angles C4'-P-C4' energy: -16.052
flat angles P-C4'-P energy: -7.730
tors. eta vs tors. theta energy: -19.798
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 464
Temperature: 1.221429
Total energy: -280.791345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.791345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.563354 (E_RNA)
where:
Base-Base interactions energy: -206.679
where: short stacking energy: -79.000
Base-Backbone interact. energy: -0.578
local terms energy: -80.306381
where:
bonds (distance) C4'-P energy: -19.976
bonds (distance) P-C4' energy: -17.929
flat angles C4'-P-C4' energy: -17.827
flat angles P-C4'-P energy: -6.552
tors. eta vs tors. theta energy: -18.022
Dist. restrs. and SS energy: 6.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 464
Temperature: 1.285714
Total energy: -278.192815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.192815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.192815 (E_RNA)
where:
Base-Base interactions energy: -205.866
where: short stacking energy: -79.666
Base-Backbone interact. energy: 1.826
local terms energy: -74.153266
where:
bonds (distance) C4'-P energy: -14.234
bonds (distance) P-C4' energy: -15.531
flat angles C4'-P-C4' energy: -12.194
flat angles P-C4'-P energy: -14.259
tors. eta vs tors. theta energy: -17.936
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 464
Temperature: 1.350000
Total energy: -216.149107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.149107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.607238 (E_RNA)
where:
Base-Base interactions energy: -149.640
where: short stacking energy: -61.060
Base-Backbone interact. energy: -1.759
local terms energy: -71.208540
where:
bonds (distance) C4'-P energy: -12.605
bonds (distance) P-C4' energy: -12.161
flat angles C4'-P-C4' energy: -16.185
flat angles P-C4'-P energy: -11.235
tors. eta vs tors. theta energy: -19.023
Dist. restrs. and SS energy: 6.458 (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: 8
=====================================
Write number: 465
Temperature: 0.900000
Total energy: -339.513242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.513242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.723477 (E_RNA)
where:
Base-Base interactions energy: -243.200
where: short stacking energy: -90.887
Base-Backbone interact. energy: -1.107
local terms energy: -95.415899
where:
bonds (distance) C4'-P energy: -18.579
bonds (distance) P-C4' energy: -20.365
flat angles C4'-P-C4' energy: -16.976
flat angles P-C4'-P energy: -15.460
tors. eta vs tors. theta energy: -24.036
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 465
Temperature: 0.964286
Total energy: -335.016687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.016687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.222054 (E_RNA)
where:
Base-Base interactions energy: -238.056
where: short stacking energy: -99.464
Base-Backbone interact. energy: 1.215
local terms energy: -98.380828
where:
bonds (distance) C4'-P energy: -16.197
bonds (distance) P-C4' energy: -20.760
flat angles C4'-P-C4' energy: -22.640
flat angles P-C4'-P energy: -12.028
tors. eta vs tors. theta energy: -26.756
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 465
Temperature: 1.028571
Total energy: -318.402704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.402704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.580049 (E_RNA)
where:
Base-Base interactions energy: -228.521
where: short stacking energy: -89.787
Base-Backbone interact. energy: 0.948
local terms energy: -91.006797
where:
bonds (distance) C4'-P energy: -17.634
bonds (distance) P-C4' energy: -17.098
flat angles C4'-P-C4' energy: -18.734
flat angles P-C4'-P energy: -13.621
tors. eta vs tors. theta energy: -23.920
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 465
Temperature: 1.092857
Total energy: -310.575151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.575151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.575478 (E_RNA)
where:
Base-Base interactions energy: -229.839
where: short stacking energy: -91.478
Base-Backbone interact. energy: -0.272
local terms energy: -80.464647
where:
bonds (distance) C4'-P energy: -13.042
bonds (distance) P-C4' energy: -15.381
flat angles C4'-P-C4' energy: -19.735
flat angles P-C4'-P energy: -12.972
tors. eta vs tors. theta energy: -19.335
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 465
Temperature: 1.157143
Total energy: -303.845673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.845673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.168440 (E_RNA)
where:
Base-Base interactions energy: -211.787
where: short stacking energy: -81.121
Base-Backbone interact. energy: -0.319
local terms energy: -92.062402
where:
bonds (distance) C4'-P energy: -14.272
bonds (distance) P-C4' energy: -20.011
flat angles C4'-P-C4' energy: -22.724
flat angles P-C4'-P energy: -13.845
tors. eta vs tors. theta energy: -21.211
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 465
Temperature: 1.221429
Total energy: -265.756727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.756727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.892599 (E_RNA)
where:
Base-Base interactions energy: -177.349
where: short stacking energy: -66.020
Base-Backbone interact. energy: -0.283
local terms energy: -88.260266
where:
bonds (distance) C4'-P energy: -18.917
bonds (distance) P-C4' energy: -20.116
flat angles C4'-P-C4' energy: -21.948
flat angles P-C4'-P energy: -14.166
tors. eta vs tors. theta energy: -13.113
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 465
Temperature: 1.285714
Total energy: -257.734446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.734446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.225034 (E_RNA)
where:
Base-Base interactions energy: -194.703
where: short stacking energy: -72.685
Base-Backbone interact. energy: -0.408
local terms energy: -67.113716
where:
bonds (distance) C4'-P energy: -9.281
bonds (distance) P-C4' energy: -16.949
flat angles C4'-P-C4' energy: -10.794
flat angles P-C4'-P energy: -10.283
tors. eta vs tors. theta energy: -19.806
Dist. restrs. and SS energy: 4.491 (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: 3
=====================================
Write number: 465
Temperature: 1.350000
Total energy: -205.503021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.503021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.243602 (E_RNA)
where:
Base-Base interactions energy: -153.115
where: short stacking energy: -57.540
Base-Backbone interact. energy: 0.054
local terms energy: -58.182543
where:
bonds (distance) C4'-P energy: -13.533
bonds (distance) P-C4' energy: -12.090
flat angles C4'-P-C4' energy: -12.980
flat angles P-C4'-P energy: -7.921
tors. eta vs tors. theta energy: -11.659
Dist. restrs. and SS energy: 5.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 466
Temperature: 0.900000
Total energy: -340.883498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.883498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.929830 (E_RNA)
where:
Base-Base interactions energy: -244.755
where: short stacking energy: -98.111
Base-Backbone interact. energy: 0.293
local terms energy: -96.468059
where:
bonds (distance) C4'-P energy: -19.927
bonds (distance) P-C4' energy: -22.392
flat angles C4'-P-C4' energy: -19.796
flat angles P-C4'-P energy: -10.090
tors. eta vs tors. theta energy: -24.262
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 466
Temperature: 0.964286
Total energy: -335.743528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.743528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.909876 (E_RNA)
where:
Base-Base interactions energy: -241.398
where: short stacking energy: -94.332
Base-Backbone interact. energy: -0.540
local terms energy: -93.972462
where:
bonds (distance) C4'-P energy: -18.941
bonds (distance) P-C4' energy: -17.890
flat angles C4'-P-C4' energy: -21.163
flat angles P-C4'-P energy: -14.398
tors. eta vs tors. theta energy: -21.582
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 466
Temperature: 1.028571
Total energy: -296.590066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.590066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.753749 (E_RNA)
where:
Base-Base interactions energy: -205.653
where: short stacking energy: -80.743
Base-Backbone interact. energy: -1.079
local terms energy: -90.022088
where:
bonds (distance) C4'-P energy: -16.249
bonds (distance) P-C4' energy: -21.196
flat angles C4'-P-C4' energy: -16.402
flat angles P-C4'-P energy: -15.674
tors. eta vs tors. theta energy: -20.501
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 466
Temperature: 1.092857
Total energy: -334.532946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.532946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.589485 (E_RNA)
where:
Base-Base interactions energy: -238.928
where: short stacking energy: -99.799
Base-Backbone interact. energy: -0.533
local terms energy: -95.128082
where:
bonds (distance) C4'-P energy: -18.634
bonds (distance) P-C4' energy: -19.054
flat angles C4'-P-C4' energy: -20.604
flat angles P-C4'-P energy: -13.733
tors. eta vs tors. theta energy: -23.103
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 466
Temperature: 1.157143
Total energy: -309.858647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.858647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.174555 (E_RNA)
where:
Base-Base interactions energy: -214.850
where: short stacking energy: -80.482
Base-Backbone interact. energy: -0.319
local terms energy: -95.005598
where:
bonds (distance) C4'-P energy: -15.513
bonds (distance) P-C4' energy: -21.744
flat angles C4'-P-C4' energy: -21.902
flat angles P-C4'-P energy: -14.233
tors. eta vs tors. theta energy: -21.613
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 466
Temperature: 1.221429
Total energy: -269.237304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.237304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.903712 (E_RNA)
where:
Base-Base interactions energy: -192.451
where: short stacking energy: -74.807
Base-Backbone interact. energy: -0.351
local terms energy: -77.101204
where:
bonds (distance) C4'-P energy: -13.477
bonds (distance) P-C4' energy: -18.208
flat angles C4'-P-C4' energy: -16.018
flat angles P-C4'-P energy: -13.920
tors. eta vs tors. theta energy: -15.478
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 466
Temperature: 1.285714
Total energy: -263.984136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.984136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.571247 (E_RNA)
where:
Base-Base interactions energy: -201.972
where: short stacking energy: -77.654
Base-Backbone interact. energy: -0.514
local terms energy: -68.085804
where:
bonds (distance) C4'-P energy: -16.445
bonds (distance) P-C4' energy: -7.602
flat angles C4'-P-C4' energy: -15.673
flat angles P-C4'-P energy: -10.651
tors. eta vs tors. theta energy: -17.714
Dist. restrs. and SS energy: 6.587 (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: 3
=====================================
Write number: 466
Temperature: 1.350000
Total energy: -196.040920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.040920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.174870 (E_RNA)
where:
Base-Base interactions energy: -135.073
where: short stacking energy: -41.566
Base-Backbone interact. energy: -0.658
local terms energy: -66.443718
where:
bonds (distance) C4'-P energy: -12.003
bonds (distance) P-C4' energy: -19.571
flat angles C4'-P-C4' energy: -12.810
flat angles P-C4'-P energy: -10.296
tors. eta vs tors. theta energy: -11.763
Dist. restrs. and SS energy: 6.134 (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: 5
=====================================
Write number: 467
Temperature: 0.900000
Total energy: -344.823143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.823143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.841971 (E_RNA)
where:
Base-Base interactions energy: -248.644
where: short stacking energy: -97.403
Base-Backbone interact. energy: -0.136
local terms energy: -96.062363
where:
bonds (distance) C4'-P energy: -13.907
bonds (distance) P-C4' energy: -23.850
flat angles C4'-P-C4' energy: -21.728
flat angles P-C4'-P energy: -12.721
tors. eta vs tors. theta energy: -23.856
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 467
Temperature: 0.964286
Total energy: -317.599364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.599364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.737111 (E_RNA)
where:
Base-Base interactions energy: -237.355
where: short stacking energy: -93.269
Base-Backbone interact. energy: 0.380
local terms energy: -80.762173
where:
bonds (distance) C4'-P energy: -17.610
bonds (distance) P-C4' energy: -15.187
flat angles C4'-P-C4' energy: -16.294
flat angles P-C4'-P energy: -11.806
tors. eta vs tors. theta energy: -19.865
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 467
Temperature: 1.028571
Total energy: -319.030037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.030037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.255583 (E_RNA)
where:
Base-Base interactions energy: -226.205
where: short stacking energy: -89.153
Base-Backbone interact. energy: -1.417
local terms energy: -91.632933
where:
bonds (distance) C4'-P energy: -19.538
bonds (distance) P-C4' energy: -17.183
flat angles C4'-P-C4' energy: -20.019
flat angles P-C4'-P energy: -13.453
tors. eta vs tors. theta energy: -21.439
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 467
Temperature: 1.092857
Total energy: -338.495127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.495127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.566814 (E_RNA)
where:
Base-Base interactions energy: -241.001
where: short stacking energy: -92.767
Base-Backbone interact. energy: 0.776
local terms energy: -98.341674
where:
bonds (distance) C4'-P energy: -18.647
bonds (distance) P-C4' energy: -22.231
flat angles C4'-P-C4' energy: -17.809
flat angles P-C4'-P energy: -16.178
tors. eta vs tors. theta energy: -23.477
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 467
Temperature: 1.157143
Total energy: -297.651368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.651368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.711913 (E_RNA)
where:
Base-Base interactions energy: -221.470
where: short stacking energy: -91.087
Base-Backbone interact. energy: -1.071
local terms energy: -75.171537
where:
bonds (distance) C4'-P energy: -9.957
bonds (distance) P-C4' energy: -13.379
flat angles C4'-P-C4' energy: -17.941
flat angles P-C4'-P energy: -13.894
tors. eta vs tors. theta energy: -20.000
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 467
Temperature: 1.221429
Total energy: -253.252639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.252639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.119222 (E_RNA)
where:
Base-Base interactions energy: -174.201
where: short stacking energy: -74.690
Base-Backbone interact. energy: -1.410
local terms energy: -84.508171
where:
bonds (distance) C4'-P energy: -20.163
bonds (distance) P-C4' energy: -15.965
flat angles C4'-P-C4' energy: -19.991
flat angles P-C4'-P energy: -12.760
tors. eta vs tors. theta energy: -15.629
Dist. restrs. and SS energy: 6.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 467
Temperature: 1.285714
Total energy: -263.767543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.767543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.440825 (E_RNA)
where:
Base-Base interactions energy: -195.276
where: short stacking energy: -74.546
Base-Backbone interact. energy: 0.644
local terms energy: -69.808771
where:
bonds (distance) C4'-P energy: -12.854
bonds (distance) P-C4' energy: -12.004
flat angles C4'-P-C4' energy: -17.369
flat angles P-C4'-P energy: -12.898
tors. eta vs tors. theta energy: -14.683
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 467
Temperature: 1.350000
Total energy: -209.555249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.555249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.990223 (E_RNA)
where:
Base-Base interactions energy: -140.920
where: short stacking energy: -55.371
Base-Backbone interact. energy: -0.413
local terms energy: -74.657318
where:
bonds (distance) C4'-P energy: -16.711
bonds (distance) P-C4' energy: -18.028
flat angles C4'-P-C4' energy: -17.568
flat angles P-C4'-P energy: -11.220
tors. eta vs tors. theta energy: -11.131
Dist. restrs. and SS energy: 6.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 468
Temperature: 0.900000
Total energy: -350.113532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.113532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.222045 (E_RNA)
where:
Base-Base interactions energy: -247.053
where: short stacking energy: -105.789
Base-Backbone interact. energy: 1.865
local terms energy: -105.034384
where:
bonds (distance) C4'-P energy: -19.596
bonds (distance) P-C4' energy: -20.012
flat angles C4'-P-C4' energy: -23.325
flat angles P-C4'-P energy: -15.445
tors. eta vs tors. theta energy: -26.656
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 468
Temperature: 0.964286
Total energy: -331.021733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.021733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.087598 (E_RNA)
where:
Base-Base interactions energy: -235.134
where: short stacking energy: -93.461
Base-Backbone interact. energy: -2.135
local terms energy: -93.818420
where:
bonds (distance) C4'-P energy: -17.034
bonds (distance) P-C4' energy: -20.852
flat angles C4'-P-C4' energy: -18.279
flat angles P-C4'-P energy: -17.135
tors. eta vs tors. theta energy: -20.519
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 468
Temperature: 1.028571
Total energy: -333.132624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.132624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.182317 (E_RNA)
where:
Base-Base interactions energy: -241.176
where: short stacking energy: -100.452
Base-Backbone interact. energy: -0.481
local terms energy: -91.524643
where:
bonds (distance) C4'-P energy: -14.731
bonds (distance) P-C4' energy: -19.293
flat angles C4'-P-C4' energy: -21.576
flat angles P-C4'-P energy: -13.857
tors. eta vs tors. theta energy: -22.068
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 468
Temperature: 1.092857
Total energy: -311.400842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.400842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.433120 (E_RNA)
where:
Base-Base interactions energy: -223.851
where: short stacking energy: -83.934
Base-Backbone interact. energy: -0.357
local terms energy: -87.224383
where:
bonds (distance) C4'-P energy: -15.766
bonds (distance) P-C4' energy: -18.865
flat angles C4'-P-C4' energy: -18.717
flat angles P-C4'-P energy: -11.667
tors. eta vs tors. theta energy: -22.210
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 468
Temperature: 1.157143
Total energy: -311.565424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.565424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.583544 (E_RNA)
where:
Base-Base interactions energy: -230.813
where: short stacking energy: -85.633
Base-Backbone interact. energy: 3.182
local terms energy: -83.953424
where:
bonds (distance) C4'-P energy: -6.900
bonds (distance) P-C4' energy: -22.290
flat angles C4'-P-C4' energy: -18.371
flat angles P-C4'-P energy: -13.638
tors. eta vs tors. theta energy: -22.754
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 468
Temperature: 1.221429
Total energy: -262.972387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.972387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.964148 (E_RNA)
where:
Base-Base interactions energy: -198.333
where: short stacking energy: -73.025
Base-Backbone interact. energy: 0.380
local terms energy: -73.010946
where:
bonds (distance) C4'-P energy: -15.580
bonds (distance) P-C4' energy: -11.201
flat angles C4'-P-C4' energy: -17.706
flat angles P-C4'-P energy: -8.851
tors. eta vs tors. theta energy: -19.673
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: 7, replica: 2
=====================================
Write number: 468
Temperature: 1.285714
Total energy: -245.403292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.403292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.480370 (E_RNA)
where:
Base-Base interactions energy: -175.805
where: short stacking energy: -65.705
Base-Backbone interact. energy: 0.013
local terms energy: -69.688580
where:
bonds (distance) C4'-P energy: -19.931
bonds (distance) P-C4' energy: -12.169
flat angles C4'-P-C4' energy: -14.281
flat angles P-C4'-P energy: -7.704
tors. eta vs tors. theta energy: -15.604
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 468
Temperature: 1.350000
Total energy: -204.996765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.996765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.359509 (E_RNA)
where:
Base-Base interactions energy: -145.370
where: short stacking energy: -57.875
Base-Backbone interact. energy: -1.656
local terms energy: -59.332964
where:
bonds (distance) C4'-P energy: -10.574
bonds (distance) P-C4' energy: -13.207
flat angles C4'-P-C4' energy: -20.488
flat angles P-C4'-P energy: -7.837
tors. eta vs tors. theta energy: -7.227
Dist. restrs. and SS energy: 1.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -351.907714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.907714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.061060 (E_RNA)
where:
Base-Base interactions energy: -255.665
where: short stacking energy: -105.982
Base-Backbone interact. energy: 1.121
local terms energy: -97.516726
where:
bonds (distance) C4'-P energy: -18.069
bonds (distance) P-C4' energy: -20.493
flat angles C4'-P-C4' energy: -17.769
flat angles P-C4'-P energy: -14.337
tors. eta vs tors. theta energy: -26.849
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 469
Temperature: 0.964286
Total energy: -340.069068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.069068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.175171 (E_RNA)
where:
Base-Base interactions energy: -242.831
where: short stacking energy: -93.937
Base-Backbone interact. energy: -0.930
local terms energy: -96.413771
where:
bonds (distance) C4'-P energy: -20.855
bonds (distance) P-C4' energy: -16.942
flat angles C4'-P-C4' energy: -20.462
flat angles P-C4'-P energy: -15.170
tors. eta vs tors. theta energy: -22.985
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 469
Temperature: 1.028571
Total energy: -328.407384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.407384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.428780 (E_RNA)
where:
Base-Base interactions energy: -236.500
where: short stacking energy: -89.248
Base-Backbone interact. energy: -0.583
local terms energy: -91.345950
where:
bonds (distance) C4'-P energy: -22.236
bonds (distance) P-C4' energy: -12.240
flat angles C4'-P-C4' energy: -22.693
flat angles P-C4'-P energy: -14.877
tors. eta vs tors. theta energy: -19.300
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 469
Temperature: 1.092857
Total energy: -323.387944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.387944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.425757 (E_RNA)
where:
Base-Base interactions energy: -230.502
where: short stacking energy: -91.163
Base-Backbone interact. energy: -0.758
local terms energy: -92.165405
where:
bonds (distance) C4'-P energy: -18.031
bonds (distance) P-C4' energy: -20.101
flat angles C4'-P-C4' energy: -19.907
flat angles P-C4'-P energy: -12.294
tors. eta vs tors. theta energy: -21.832
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 469
Temperature: 1.157143
Total energy: -306.050472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.050472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.422034 (E_RNA)
where:
Base-Base interactions energy: -219.468
where: short stacking energy: -88.205
Base-Backbone interact. energy: -0.449
local terms energy: -86.505683
where:
bonds (distance) C4'-P energy: -21.297
bonds (distance) P-C4' energy: -15.127
flat angles C4'-P-C4' energy: -21.011
flat angles P-C4'-P energy: -10.949
tors. eta vs tors. theta energy: -18.123
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 469
Temperature: 1.221429
Total energy: -268.383720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.383720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.985045 (E_RNA)
where:
Base-Base interactions energy: -203.148
where: short stacking energy: -81.397
Base-Backbone interact. energy: -0.379
local terms energy: -71.457855
where:
bonds (distance) C4'-P energy: -7.850
bonds (distance) P-C4' energy: -15.135
flat angles C4'-P-C4' energy: -18.750
flat angles P-C4'-P energy: -10.151
tors. eta vs tors. theta energy: -19.572
Dist. restrs. and SS energy: 6.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 469
Temperature: 1.285714
Total energy: -243.578960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.578960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.824017 (E_RNA)
where:
Base-Base interactions energy: -167.797
where: short stacking energy: -65.162
Base-Backbone interact. energy: 0.099
local terms energy: -76.126148
where:
bonds (distance) C4'-P energy: -17.803
bonds (distance) P-C4' energy: -15.054
flat angles C4'-P-C4' energy: -14.424
flat angles P-C4'-P energy: -9.998
tors. eta vs tors. theta energy: -18.847
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -199.766769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.766769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.158427 (E_RNA)
where:
Base-Base interactions energy: -134.857
where: short stacking energy: -48.707
Base-Backbone interact. energy: -0.478
local terms energy: -66.822729
where:
bonds (distance) C4'-P energy: -9.475
bonds (distance) P-C4' energy: -20.017
flat angles C4'-P-C4' energy: -16.739
flat angles P-C4'-P energy: -9.442
tors. eta vs tors. theta energy: -11.149
Dist. restrs. and SS energy: 2.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 470
Temperature: 0.900000
Total energy: -350.525729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.525729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.630915 (E_RNA)
where:
Base-Base interactions energy: -251.256
where: short stacking energy: -106.420
Base-Backbone interact. energy: 0.670
local terms energy: -100.045858
where:
bonds (distance) C4'-P energy: -17.343
bonds (distance) P-C4' energy: -18.164
flat angles C4'-P-C4' energy: -22.529
flat angles P-C4'-P energy: -15.889
tors. eta vs tors. theta energy: -26.121
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 470
Temperature: 0.964286
Total energy: -328.959350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.959350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.080768 (E_RNA)
where:
Base-Base interactions energy: -239.564
where: short stacking energy: -87.014
Base-Backbone interact. energy: -0.627
local terms energy: -88.890167
where:
bonds (distance) C4'-P energy: -16.624
bonds (distance) P-C4' energy: -17.473
flat angles C4'-P-C4' energy: -19.695
flat angles P-C4'-P energy: -14.076
tors. eta vs tors. theta energy: -21.021
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 470
Temperature: 1.028571
Total energy: -335.865550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.865550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.964461 (E_RNA)
where:
Base-Base interactions energy: -242.799
where: short stacking energy: -93.172
Base-Backbone interact. energy: -0.749
local terms energy: -92.416571
where:
bonds (distance) C4'-P energy: -17.517
bonds (distance) P-C4' energy: -16.112
flat angles C4'-P-C4' energy: -19.831
flat angles P-C4'-P energy: -16.374
tors. eta vs tors. theta energy: -22.583
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 470
Temperature: 1.092857
Total energy: -314.890599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.890599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.089225 (E_RNA)
where:
Base-Base interactions energy: -220.615
where: short stacking energy: -82.386
Base-Backbone interact. energy: -0.365
local terms energy: -94.109785
where:
bonds (distance) C4'-P energy: -17.957
bonds (distance) P-C4' energy: -17.270
flat angles C4'-P-C4' energy: -21.405
flat angles P-C4'-P energy: -14.010
tors. eta vs tors. theta energy: -23.468
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 470
Temperature: 1.157143
Total energy: -303.276183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.276183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.443841 (E_RNA)
where:
Base-Base interactions energy: -214.438
where: short stacking energy: -85.508
Base-Backbone interact. energy: -0.665
local terms energy: -88.341259
where:
bonds (distance) C4'-P energy: -13.298
bonds (distance) P-C4' energy: -18.985
flat angles C4'-P-C4' energy: -17.277
flat angles P-C4'-P energy: -15.803
tors. eta vs tors. theta energy: -22.978
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 470
Temperature: 1.221429
Total energy: -258.519721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.519721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.325158 (E_RNA)
where:
Base-Base interactions energy: -187.298
where: short stacking energy: -76.201
Base-Backbone interact. energy: -0.824
local terms energy: -75.203344
where:
bonds (distance) C4'-P energy: -19.115
bonds (distance) P-C4' energy: -10.948
flat angles C4'-P-C4' energy: -15.479
flat angles P-C4'-P energy: -9.715
tors. eta vs tors. theta energy: -19.946
Dist. restrs. and SS energy: 4.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 470
Temperature: 1.285714
Total energy: -250.819289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.819289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.114986 (E_RNA)
where:
Base-Base interactions energy: -188.609
where: short stacking energy: -58.822
Base-Backbone interact. energy: 0.707
local terms energy: -63.212592
where:
bonds (distance) C4'-P energy: -13.484
bonds (distance) P-C4' energy: -16.161
flat angles C4'-P-C4' energy: -16.526
flat angles P-C4'-P energy: -8.250
tors. eta vs tors. theta energy: -8.792
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 470
Temperature: 1.350000
Total energy: -196.044985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.044985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.714782 (E_RNA)
where:
Base-Base interactions energy: -132.333
where: short stacking energy: -46.481
Base-Backbone interact. energy: 0.080
local terms energy: -65.461643
where:
bonds (distance) C4'-P energy: -19.508
bonds (distance) P-C4' energy: -12.143
flat angles C4'-P-C4' energy: -13.139
flat angles P-C4'-P energy: -9.541
tors. eta vs tors. theta energy: -11.131
Dist. restrs. and SS energy: 1.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 471
Temperature: 0.900000
Total energy: -338.943234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.943234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.186055 (E_RNA)
where:
Base-Base interactions energy: -244.607
where: short stacking energy: -101.954
Base-Backbone interact. energy: 0.270
local terms energy: -94.849295
where:
bonds (distance) C4'-P energy: -16.851
bonds (distance) P-C4' energy: -18.586
flat angles C4'-P-C4' energy: -18.580
flat angles P-C4'-P energy: -18.361
tors. eta vs tors. theta energy: -22.472
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 471
Temperature: 0.964286
Total energy: -333.521742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.521742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.545971 (E_RNA)
where:
Base-Base interactions energy: -234.139
where: short stacking energy: -92.790
Base-Backbone interact. energy: -0.984
local terms energy: -98.423507
where:
bonds (distance) C4'-P energy: -19.868
bonds (distance) P-C4' energy: -17.714
flat angles C4'-P-C4' energy: -21.779
flat angles P-C4'-P energy: -13.891
tors. eta vs tors. theta energy: -25.171
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 471
Temperature: 1.028571
Total energy: -313.803876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.803876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.980470 (E_RNA)
where:
Base-Base interactions energy: -225.622
where: short stacking energy: -88.246
Base-Backbone interact. energy: -0.607
local terms energy: -87.750583
where:
bonds (distance) C4'-P energy: -17.107
bonds (distance) P-C4' energy: -16.877
flat angles C4'-P-C4' energy: -21.887
flat angles P-C4'-P energy: -12.281
tors. eta vs tors. theta energy: -19.599
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 471
Temperature: 1.092857
Total energy: -291.913145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.913145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.208418 (E_RNA)
where:
Base-Base interactions energy: -210.382
where: short stacking energy: -78.549
Base-Backbone interact. energy: -0.563
local terms energy: -81.263774
where:
bonds (distance) C4'-P energy: -10.715
bonds (distance) P-C4' energy: -23.652
flat angles C4'-P-C4' energy: -12.509
flat angles P-C4'-P energy: -16.364
tors. eta vs tors. theta energy: -18.024
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 471
Temperature: 1.157143
Total energy: -310.581406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.581406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.702146 (E_RNA)
where:
Base-Base interactions energy: -229.475
where: short stacking energy: -87.806
Base-Backbone interact. energy: -0.406
local terms energy: -80.821799
where:
bonds (distance) C4'-P energy: -16.639
bonds (distance) P-C4' energy: -21.182
flat angles C4'-P-C4' energy: -16.976
flat angles P-C4'-P energy: -10.559
tors. eta vs tors. theta energy: -15.467
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 471
Temperature: 1.221429
Total energy: -280.620904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.620904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.999958 (E_RNA)
where:
Base-Base interactions energy: -193.659
where: short stacking energy: -74.815
Base-Backbone interact. energy: -0.483
local terms energy: -94.857932
where:
bonds (distance) C4'-P energy: -20.369
bonds (distance) P-C4' energy: -19.830
flat angles C4'-P-C4' energy: -20.282
flat angles P-C4'-P energy: -11.758
tors. eta vs tors. theta energy: -22.618
Dist. restrs. and SS energy: 8.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 471
Temperature: 1.285714
Total energy: -253.830229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.830229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.223888 (E_RNA)
where:
Base-Base interactions energy: -173.726
where: short stacking energy: -63.196
Base-Backbone interact. energy: -0.516
local terms energy: -79.982817
where:
bonds (distance) C4'-P energy: -20.622
bonds (distance) P-C4' energy: -18.092
flat angles C4'-P-C4' energy: -14.297
flat angles P-C4'-P energy: -14.301
tors. eta vs tors. theta energy: -12.671
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 471
Temperature: 1.350000
Total energy: -204.227173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.227173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.351088 (E_RNA)
where:
Base-Base interactions energy: -132.123
where: short stacking energy: -50.362
Base-Backbone interact. energy: -1.272
local terms energy: -73.956235
where:
bonds (distance) C4'-P energy: -16.460
bonds (distance) P-C4' energy: -11.663
flat angles C4'-P-C4' energy: -21.685
flat angles P-C4'-P energy: -9.460
tors. eta vs tors. theta energy: -14.688
Dist. restrs. and SS energy: 3.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 472
Temperature: 0.900000
Total energy: -334.120539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.120539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.126582 (E_RNA)
where:
Base-Base interactions energy: -242.571
where: short stacking energy: -89.695
Base-Backbone interact. energy: -0.804
local terms energy: -90.751542
where:
bonds (distance) C4'-P energy: -13.947
bonds (distance) P-C4' energy: -17.530
flat angles C4'-P-C4' energy: -20.011
flat angles P-C4'-P energy: -16.469
tors. eta vs tors. theta energy: -22.796
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 472
Temperature: 0.964286
Total energy: -330.911607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.911607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.064261 (E_RNA)
where:
Base-Base interactions energy: -240.224
where: short stacking energy: -98.468
Base-Backbone interact. energy: 0.182
local terms energy: -91.022588
where:
bonds (distance) C4'-P energy: -14.058
bonds (distance) P-C4' energy: -22.017
flat angles C4'-P-C4' energy: -19.333
flat angles P-C4'-P energy: -12.937
tors. eta vs tors. theta energy: -22.677
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 472
Temperature: 1.028571
Total energy: -306.916901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.916901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.953496 (E_RNA)
where:
Base-Base interactions energy: -218.346
where: short stacking energy: -80.694
Base-Backbone interact. energy: -1.265
local terms energy: -87.342656
where:
bonds (distance) C4'-P energy: -16.915
bonds (distance) P-C4' energy: -22.866
flat angles C4'-P-C4' energy: -14.724
flat angles P-C4'-P energy: -13.583
tors. eta vs tors. theta energy: -19.254
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 472
Temperature: 1.092857
Total energy: -310.350337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.350337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.426724 (E_RNA)
where:
Base-Base interactions energy: -221.590
where: short stacking energy: -85.354
Base-Backbone interact. energy: -0.888
local terms energy: -87.948559
where:
bonds (distance) C4'-P energy: -17.461
bonds (distance) P-C4' energy: -17.012
flat angles C4'-P-C4' energy: -20.953
flat angles P-C4'-P energy: -12.482
tors. eta vs tors. theta energy: -20.040
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 472
Temperature: 1.157143
Total energy: -315.380736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.380736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.460583 (E_RNA)
where:
Base-Base interactions energy: -233.045
where: short stacking energy: -89.781
Base-Backbone interact. energy: -0.469
local terms energy: -81.946914
where:
bonds (distance) C4'-P energy: -13.113
bonds (distance) P-C4' energy: -15.761
flat angles C4'-P-C4' energy: -18.792
flat angles P-C4'-P energy: -11.105
tors. eta vs tors. theta energy: -23.176
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 472
Temperature: 1.221429
Total energy: -262.530033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.530033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.229480 (E_RNA)
where:
Base-Base interactions energy: -199.805
where: short stacking energy: -81.874
Base-Backbone interact. energy: 2.126
local terms energy: -71.550468
where:
bonds (distance) C4'-P energy: -15.626
bonds (distance) P-C4' energy: -16.414
flat angles C4'-P-C4' energy: -16.359
flat angles P-C4'-P energy: -6.539
tors. eta vs tors. theta energy: -16.614
Dist. restrs. and SS energy: 6.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 472
Temperature: 1.285714
Total energy: -258.226258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.226258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.250312 (E_RNA)
where:
Base-Base interactions energy: -183.944
where: short stacking energy: -64.337
Base-Backbone interact. energy: -1.006
local terms energy: -73.300122
where:
bonds (distance) C4'-P energy: -14.086
bonds (distance) P-C4' energy: -16.370
flat angles C4'-P-C4' energy: -21.492
flat angles P-C4'-P energy: -11.478
tors. eta vs tors. theta energy: -9.875
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 472
Temperature: 1.350000
Total energy: -198.691029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.691029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.712895 (E_RNA)
where:
Base-Base interactions energy: -136.394
where: short stacking energy: -61.216
Base-Backbone interact. energy: -0.564
local terms energy: -67.754961
where:
bonds (distance) C4'-P energy: -12.097
bonds (distance) P-C4' energy: -21.369
flat angles C4'-P-C4' energy: -5.944
flat angles P-C4'-P energy: -13.993
tors. eta vs tors. theta energy: -14.352
Dist. restrs. and SS energy: 6.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 473
Temperature: 0.900000
Total energy: -342.303155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.303155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.323933 (E_RNA)
where:
Base-Base interactions energy: -239.414
where: short stacking energy: -91.190
Base-Backbone interact. energy: -0.951
local terms energy: -101.958865
where:
bonds (distance) C4'-P energy: -23.123
bonds (distance) P-C4' energy: -22.353
flat angles C4'-P-C4' energy: -19.302
flat angles P-C4'-P energy: -15.269
tors. eta vs tors. theta energy: -21.912
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 473
Temperature: 0.964286
Total energy: -336.991119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.991119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.143956 (E_RNA)
where:
Base-Base interactions energy: -237.957
where: short stacking energy: -96.975
Base-Backbone interact. energy: 1.749
local terms energy: -100.935855
where:
bonds (distance) C4'-P energy: -20.321
bonds (distance) P-C4' energy: -17.769
flat angles C4'-P-C4' energy: -19.748
flat angles P-C4'-P energy: -15.368
tors. eta vs tors. theta energy: -27.729
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 473
Temperature: 1.028571
Total energy: -315.177465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.177465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.197481 (E_RNA)
where:
Base-Base interactions energy: -227.249
where: short stacking energy: -82.957
Base-Backbone interact. energy: -0.384
local terms energy: -87.564583
where:
bonds (distance) C4'-P energy: -18.861
bonds (distance) P-C4' energy: -18.048
flat angles C4'-P-C4' energy: -18.622
flat angles P-C4'-P energy: -15.013
tors. eta vs tors. theta energy: -17.021
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 473
Temperature: 1.092857
Total energy: -318.873506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.873506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.928880 (E_RNA)
where:
Base-Base interactions energy: -226.632
where: short stacking energy: -91.588
Base-Backbone interact. energy: -0.652
local terms energy: -91.644239
where:
bonds (distance) C4'-P energy: -19.529
bonds (distance) P-C4' energy: -18.156
flat angles C4'-P-C4' energy: -22.296
flat angles P-C4'-P energy: -7.631
tors. eta vs tors. theta energy: -24.032
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 473
Temperature: 1.157143
Total energy: -312.104667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.104667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.251851 (E_RNA)
where:
Base-Base interactions energy: -231.744
where: short stacking energy: -87.422
Base-Backbone interact. energy: -0.334
local terms energy: -80.173680
where:
bonds (distance) C4'-P energy: -16.838
bonds (distance) P-C4' energy: -14.672
flat angles C4'-P-C4' energy: -17.300
flat angles P-C4'-P energy: -8.778
tors. eta vs tors. theta energy: -22.586
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 473
Temperature: 1.221429
Total energy: -257.121784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.121784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.137910 (E_RNA)
where:
Base-Base interactions energy: -168.921
where: short stacking energy: -62.826
Base-Backbone interact. energy: -0.640
local terms energy: -87.576963
where:
bonds (distance) C4'-P energy: -19.567
bonds (distance) P-C4' energy: -21.376
flat angles C4'-P-C4' energy: -18.417
flat angles P-C4'-P energy: -12.775
tors. eta vs tors. theta energy: -15.441
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 473
Temperature: 1.285714
Total energy: -273.210233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.210233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.741307 (E_RNA)
where:
Base-Base interactions energy: -200.045
where: short stacking energy: -72.279
Base-Backbone interact. energy: -1.007
local terms energy: -81.689313
where:
bonds (distance) C4'-P energy: -16.846
bonds (distance) P-C4' energy: -20.713
flat angles C4'-P-C4' energy: -16.471
flat angles P-C4'-P energy: -12.309
tors. eta vs tors. theta energy: -15.351
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: 3
=====================================
Write number: 473
Temperature: 1.350000
Total energy: -201.674041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.674041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.493245 (E_RNA)
where:
Base-Base interactions energy: -136.919
where: short stacking energy: -49.461
Base-Backbone interact. energy: -0.501
local terms energy: -70.072721
where:
bonds (distance) C4'-P energy: -15.281
bonds (distance) P-C4' energy: -18.021
flat angles C4'-P-C4' energy: -18.822
flat angles P-C4'-P energy: -9.339
tors. eta vs tors. theta energy: -8.610
Dist. restrs. and SS energy: 5.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -346.856187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.856187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.894670 (E_RNA)
where:
Base-Base interactions energy: -241.147
where: short stacking energy: -105.211
Base-Backbone interact. energy: 0.276
local terms energy: -106.024073
where:
bonds (distance) C4'-P energy: -21.572
bonds (distance) P-C4' energy: -22.281
flat angles C4'-P-C4' energy: -23.103
flat angles P-C4'-P energy: -13.871
tors. eta vs tors. theta energy: -25.196
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 474
Temperature: 0.964286
Total energy: -338.858199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.858199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.116181 (E_RNA)
where:
Base-Base interactions energy: -241.173
where: short stacking energy: -101.124
Base-Backbone interact. energy: 0.758
local terms energy: -98.701670
where:
bonds (distance) C4'-P energy: -18.430
bonds (distance) P-C4' energy: -15.373
flat angles C4'-P-C4' energy: -23.350
flat angles P-C4'-P energy: -15.353
tors. eta vs tors. theta energy: -26.196
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 474
Temperature: 1.028571
Total energy: -325.909629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.909629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.059766 (E_RNA)
where:
Base-Base interactions energy: -227.389
where: short stacking energy: -97.079
Base-Backbone interact. energy: 1.138
local terms energy: -99.808371
where:
bonds (distance) C4'-P energy: -18.180
bonds (distance) P-C4' energy: -19.563
flat angles C4'-P-C4' energy: -23.625
flat angles P-C4'-P energy: -11.999
tors. eta vs tors. theta energy: -26.441
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 474
Temperature: 1.092857
Total energy: -300.133711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.133711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.599931 (E_RNA)
where:
Base-Base interactions energy: -217.350
where: short stacking energy: -83.415
Base-Backbone interact. energy: -0.183
local terms energy: -83.067199
where:
bonds (distance) C4'-P energy: -18.404
bonds (distance) P-C4' energy: -13.233
flat angles C4'-P-C4' energy: -19.751
flat angles P-C4'-P energy: -16.021
tors. eta vs tors. theta energy: -15.659
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 474
Temperature: 1.157143
Total energy: -311.038125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.038125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.041323 (E_RNA)
where:
Base-Base interactions energy: -228.618
where: short stacking energy: -96.122
Base-Backbone interact. energy: -0.576
local terms energy: -81.847377
where:
bonds (distance) C4'-P energy: -15.969
bonds (distance) P-C4' energy: -20.689
flat angles C4'-P-C4' energy: -11.765
flat angles P-C4'-P energy: -11.098
tors. eta vs tors. theta energy: -22.326
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 474
Temperature: 1.221429
Total energy: -245.302108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.302108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.382632 (E_RNA)
where:
Base-Base interactions energy: -181.206
where: short stacking energy: -65.630
Base-Backbone interact. energy: 0.670
local terms energy: -64.846906
where:
bonds (distance) C4'-P energy: -10.573
bonds (distance) P-C4' energy: -13.286
flat angles C4'-P-C4' energy: -19.205
flat angles P-C4'-P energy: -8.838
tors. eta vs tors. theta energy: -12.945
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 474
Temperature: 1.285714
Total energy: -277.108400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.108400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.633881 (E_RNA)
where:
Base-Base interactions energy: -190.762
where: short stacking energy: -75.751
Base-Backbone interact. energy: -1.065
local terms energy: -92.806224
where:
bonds (distance) C4'-P energy: -20.435
bonds (distance) P-C4' energy: -17.070
flat angles C4'-P-C4' energy: -17.287
flat angles P-C4'-P energy: -17.467
tors. eta vs tors. theta energy: -20.547
Dist. restrs. and SS energy: 7.525 (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: 3
=====================================
Write number: 474
Temperature: 1.350000
Total energy: -212.932740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.932740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.009524 (E_RNA)
where:
Base-Base interactions energy: -156.528
where: short stacking energy: -64.302
Base-Backbone interact. energy: -0.877
local terms energy: -57.604155
where:
bonds (distance) C4'-P energy: -9.094
bonds (distance) P-C4' energy: -17.398
flat angles C4'-P-C4' energy: -13.619
flat angles P-C4'-P energy: -5.503
tors. eta vs tors. theta energy: -11.990
Dist. restrs. and SS energy: 2.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 475
Temperature: 0.900000
Total energy: -352.960407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.960407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.010871 (E_RNA)
where:
Base-Base interactions energy: -252.490
where: short stacking energy: -109.473
Base-Backbone interact. energy: -0.508
local terms energy: -100.012311
where:
bonds (distance) C4'-P energy: -18.288
bonds (distance) P-C4' energy: -20.884
flat angles C4'-P-C4' energy: -21.722
flat angles P-C4'-P energy: -14.777
tors. eta vs tors. theta energy: -24.341
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 475
Temperature: 0.964286
Total energy: -339.781627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.781627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.806433 (E_RNA)
where:
Base-Base interactions energy: -247.892
where: short stacking energy: -90.151
Base-Backbone interact. energy: 3.817
local terms energy: -95.730871
where:
bonds (distance) C4'-P energy: -20.263
bonds (distance) P-C4' energy: -23.028
flat angles C4'-P-C4' energy: -18.981
flat angles P-C4'-P energy: -10.539
tors. eta vs tors. theta energy: -22.919
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 475
Temperature: 1.028571
Total energy: -324.926063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.926063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.013642 (E_RNA)
where:
Base-Base interactions energy: -233.612
where: short stacking energy: -96.393
Base-Backbone interact. energy: -0.759
local terms energy: -90.642074
where:
bonds (distance) C4'-P energy: -17.301
bonds (distance) P-C4' energy: -17.388
flat angles C4'-P-C4' energy: -21.892
flat angles P-C4'-P energy: -11.717
tors. eta vs tors. theta energy: -22.344
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 475
Temperature: 1.092857
Total energy: -312.441652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.441652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.530911 (E_RNA)
where:
Base-Base interactions energy: -221.202
where: short stacking energy: -91.944
Base-Backbone interact. energy: -0.314
local terms energy: -91.014704
where:
bonds (distance) C4'-P energy: -9.042
bonds (distance) P-C4' energy: -20.133
flat angles C4'-P-C4' energy: -20.828
flat angles P-C4'-P energy: -14.338
tors. eta vs tors. theta energy: -26.674
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 475
Temperature: 1.157143
Total energy: -301.556009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.556009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.715446 (E_RNA)
where:
Base-Base interactions energy: -219.131
where: short stacking energy: -84.764
Base-Backbone interact. energy: -0.813
local terms energy: -81.772037
where:
bonds (distance) C4'-P energy: -12.319
bonds (distance) P-C4' energy: -20.290
flat angles C4'-P-C4' energy: -19.488
flat angles P-C4'-P energy: -12.941
tors. eta vs tors. theta energy: -16.734
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 475
Temperature: 1.221429
Total energy: -274.577923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.577923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.810979 (E_RNA)
where:
Base-Base interactions energy: -202.550
where: short stacking energy: -81.536
Base-Backbone interact. energy: -0.484
local terms energy: -79.777226
where:
bonds (distance) C4'-P energy: -22.705
bonds (distance) P-C4' energy: -15.204
flat angles C4'-P-C4' energy: -13.982
flat angles P-C4'-P energy: -9.189
tors. eta vs tors. theta energy: -18.697
Dist. restrs. and SS energy: 8.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 475
Temperature: 1.285714
Total energy: -252.844937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.844937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.884603 (E_RNA)
where:
Base-Base interactions energy: -179.987
where: short stacking energy: -64.932
Base-Backbone interact. energy: 0.698
local terms energy: -73.595561
where:
bonds (distance) C4'-P energy: -13.004
bonds (distance) P-C4' energy: -19.477
flat angles C4'-P-C4' energy: -16.885
flat angles P-C4'-P energy: -13.535
tors. eta vs tors. theta energy: -10.695
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 475
Temperature: 1.350000
Total energy: -241.342919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.342919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.749705 (E_RNA)
where:
Base-Base interactions energy: -170.779
where: short stacking energy: -73.008
Base-Backbone interact. energy: -0.699
local terms energy: -70.271811
where:
bonds (distance) C4'-P energy: -8.259
bonds (distance) P-C4' energy: -16.243
flat angles C4'-P-C4' energy: -17.411
flat angles P-C4'-P energy: -11.564
tors. eta vs tors. theta energy: -16.794
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 476
Temperature: 0.900000
Total energy: -353.116766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.116766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.177251 (E_RNA)
where:
Base-Base interactions energy: -247.337
where: short stacking energy: -99.619
Base-Backbone interact. energy: -0.346
local terms energy: -105.494393
where:
bonds (distance) C4'-P energy: -19.637
bonds (distance) P-C4' energy: -19.382
flat angles C4'-P-C4' energy: -23.038
flat angles P-C4'-P energy: -17.183
tors. eta vs tors. theta energy: -26.254
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 476
Temperature: 0.964286
Total energy: -338.269219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.269219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.312982 (E_RNA)
where:
Base-Base interactions energy: -249.032
where: short stacking energy: -99.431
Base-Backbone interact. energy: -0.195
local terms energy: -89.085783
where:
bonds (distance) C4'-P energy: -16.983
bonds (distance) P-C4' energy: -17.151
flat angles C4'-P-C4' energy: -20.075
flat angles P-C4'-P energy: -11.546
tors. eta vs tors. theta energy: -23.330
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 476
Temperature: 1.028571
Total energy: -305.080189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.080189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.124040 (E_RNA)
where:
Base-Base interactions energy: -216.885
where: short stacking energy: -82.165
Base-Backbone interact. energy: -0.579
local terms energy: -87.659562
where:
bonds (distance) C4'-P energy: -14.938
bonds (distance) P-C4' energy: -21.204
flat angles C4'-P-C4' energy: -17.855
flat angles P-C4'-P energy: -15.311
tors. eta vs tors. theta energy: -18.352
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 476
Temperature: 1.092857
Total energy: -318.305431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.305431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.471954 (E_RNA)
where:
Base-Base interactions energy: -231.186
where: short stacking energy: -89.700
Base-Backbone interact. energy: 0.757
local terms energy: -88.043358
where:
bonds (distance) C4'-P energy: -19.563
bonds (distance) P-C4' energy: -19.653
flat angles C4'-P-C4' energy: -12.956
flat angles P-C4'-P energy: -13.046
tors. eta vs tors. theta energy: -22.825
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 476
Temperature: 1.157143
Total energy: -299.361128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.361128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.528295 (E_RNA)
where:
Base-Base interactions energy: -217.149
where: short stacking energy: -78.316
Base-Backbone interact. energy: 0.528
local terms energy: -82.907358
where:
bonds (distance) C4'-P energy: -15.049
bonds (distance) P-C4' energy: -19.912
flat angles C4'-P-C4' energy: -14.276
flat angles P-C4'-P energy: -13.654
tors. eta vs tors. theta energy: -20.016
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 476
Temperature: 1.221429
Total energy: -271.919883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.919883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.757169 (E_RNA)
where:
Base-Base interactions energy: -204.453
where: short stacking energy: -69.212
Base-Backbone interact. energy: -1.281
local terms energy: -74.023016
where:
bonds (distance) C4'-P energy: -14.143
bonds (distance) P-C4' energy: -15.933
flat angles C4'-P-C4' energy: -15.098
flat angles P-C4'-P energy: -8.953
tors. eta vs tors. theta energy: -19.896
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: 7, replica: 3
=====================================
Write number: 476
Temperature: 1.285714
Total energy: -242.711946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.711946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.899573 (E_RNA)
where:
Base-Base interactions energy: -172.181
where: short stacking energy: -60.723
Base-Backbone interact. energy: -0.866
local terms energy: -69.852376
where:
bonds (distance) C4'-P energy: -13.634
bonds (distance) P-C4' energy: -13.299
flat angles C4'-P-C4' energy: -18.295
flat angles P-C4'-P energy: -11.260
tors. eta vs tors. theta energy: -13.365
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 476
Temperature: 1.350000
Total energy: -241.381214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.381214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.586519 (E_RNA)
where:
Base-Base interactions energy: -174.369
where: short stacking energy: -59.543
Base-Backbone interact. energy: -0.393
local terms energy: -66.824212
where:
bonds (distance) C4'-P energy: -14.469
bonds (distance) P-C4' energy: -17.207
flat angles C4'-P-C4' energy: -14.662
flat angles P-C4'-P energy: -10.053
tors. eta vs tors. theta energy: -10.434
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 477
Temperature: 0.900000
Total energy: -348.591426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.591426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.647609 (E_RNA)
where:
Base-Base interactions energy: -244.790
where: short stacking energy: -103.018
Base-Backbone interact. energy: 0.255
local terms energy: -104.112986
where:
bonds (distance) C4'-P energy: -21.584
bonds (distance) P-C4' energy: -22.566
flat angles C4'-P-C4' energy: -21.337
flat angles P-C4'-P energy: -13.174
tors. eta vs tors. theta energy: -25.452
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 477
Temperature: 0.964286
Total energy: -317.687479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.687479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.772110 (E_RNA)
where:
Base-Base interactions energy: -229.540
where: short stacking energy: -92.890
Base-Backbone interact. energy: 0.089
local terms energy: -88.320263
where:
bonds (distance) C4'-P energy: -20.705
bonds (distance) P-C4' energy: -19.947
flat angles C4'-P-C4' energy: -16.088
flat angles P-C4'-P energy: -7.800
tors. eta vs tors. theta energy: -23.780
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 477
Temperature: 1.028571
Total energy: -311.751564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.751564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.877724 (E_RNA)
where:
Base-Base interactions energy: -227.592
where: short stacking energy: -91.653
Base-Backbone interact. energy: -0.063
local terms energy: -84.223300
where:
bonds (distance) C4'-P energy: -18.016
bonds (distance) P-C4' energy: -10.351
flat angles C4'-P-C4' energy: -19.480
flat angles P-C4'-P energy: -15.689
tors. eta vs tors. theta energy: -20.686
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 477
Temperature: 1.092857
Total energy: -318.474756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.474756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.589332 (E_RNA)
where:
Base-Base interactions energy: -231.101
where: short stacking energy: -93.835
Base-Backbone interact. energy: -0.700
local terms energy: -86.787791
where:
bonds (distance) C4'-P energy: -15.669
bonds (distance) P-C4' energy: -18.137
flat angles C4'-P-C4' energy: -14.586
flat angles P-C4'-P energy: -13.819
tors. eta vs tors. theta energy: -24.577
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 477
Temperature: 1.157143
Total energy: -307.329404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.329404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.515495 (E_RNA)
where:
Base-Base interactions energy: -227.876
where: short stacking energy: -86.676
Base-Backbone interact. energy: -0.156
local terms energy: -79.483913
where:
bonds (distance) C4'-P energy: -15.061
bonds (distance) P-C4' energy: -19.558
flat angles C4'-P-C4' energy: -12.205
flat angles P-C4'-P energy: -14.832
tors. eta vs tors. theta energy: -17.828
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 477
Temperature: 1.221429
Total energy: -260.929973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.929973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.386367 (E_RNA)
where:
Base-Base interactions energy: -187.144
where: short stacking energy: -70.675
Base-Backbone interact. energy: -0.708
local terms energy: -73.534648
where:
bonds (distance) C4'-P energy: -21.006
bonds (distance) P-C4' energy: -12.475
flat angles C4'-P-C4' energy: -19.334
flat angles P-C4'-P energy: -10.184
tors. eta vs tors. theta energy: -10.535
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 477
Temperature: 1.285714
Total energy: -258.248724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.248724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.231384 (E_RNA)
where:
Base-Base interactions energy: -197.453
where: short stacking energy: -74.480
Base-Backbone interact. energy: 0.199
local terms energy: -70.977632
where:
bonds (distance) C4'-P energy: -10.616
bonds (distance) P-C4' energy: -15.605
flat angles C4'-P-C4' energy: -13.513
flat angles P-C4'-P energy: -14.117
tors. eta vs tors. theta energy: -17.126
Dist. restrs. and SS energy: 9.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 477
Temperature: 1.350000
Total energy: -240.266003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.266003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.354695 (E_RNA)
where:
Base-Base interactions energy: -170.612
where: short stacking energy: -67.713
Base-Backbone interact. energy: 0.447
local terms energy: -70.189581
where:
bonds (distance) C4'-P energy: -15.511
bonds (distance) P-C4' energy: -16.180
flat angles C4'-P-C4' energy: -12.768
flat angles P-C4'-P energy: -8.800
tors. eta vs tors. theta energy: -16.931
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 478
Temperature: 0.900000
Total energy: -340.159754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.159754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.245957 (E_RNA)
where:
Base-Base interactions energy: -247.358
where: short stacking energy: -93.861
Base-Backbone interact. energy: -1.032
local terms energy: -91.855858
where:
bonds (distance) C4'-P energy: -18.431
bonds (distance) P-C4' energy: -18.230
flat angles C4'-P-C4' energy: -17.280
flat angles P-C4'-P energy: -16.366
tors. eta vs tors. theta energy: -21.549
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 478
Temperature: 0.964286
Total energy: -333.414688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.414688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.454172 (E_RNA)
where:
Base-Base interactions energy: -242.883
where: short stacking energy: -96.002
Base-Backbone interact. energy: 2.296
local terms energy: -92.866750
where:
bonds (distance) C4'-P energy: -15.638
bonds (distance) P-C4' energy: -20.218
flat angles C4'-P-C4' energy: -18.909
flat angles P-C4'-P energy: -10.769
tors. eta vs tors. theta energy: -27.332
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 478
Temperature: 1.028571
Total energy: -319.071819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.071819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.133193 (E_RNA)
where:
Base-Base interactions energy: -237.034
where: short stacking energy: -96.388
Base-Backbone interact. energy: -0.344
local terms energy: -81.755541
where:
bonds (distance) C4'-P energy: -13.037
bonds (distance) P-C4' energy: -18.961
flat angles C4'-P-C4' energy: -15.565
flat angles P-C4'-P energy: -9.894
tors. eta vs tors. theta energy: -24.299
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 478
Temperature: 1.092857
Total energy: -328.406804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.406804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.539112 (E_RNA)
where:
Base-Base interactions energy: -241.540
where: short stacking energy: -95.895
Base-Backbone interact. energy: -0.338
local terms energy: -86.660816
where:
bonds (distance) C4'-P energy: -19.294
bonds (distance) P-C4' energy: -20.083
flat angles C4'-P-C4' energy: -18.188
flat angles P-C4'-P energy: -8.670
tors. eta vs tors. theta energy: -20.425
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 478
Temperature: 1.157143
Total energy: -290.502809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.502809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.530797 (E_RNA)
where:
Base-Base interactions energy: -210.438
where: short stacking energy: -74.614
Base-Backbone interact. energy: 0.022
local terms energy: -80.114492
where:
bonds (distance) C4'-P energy: -9.747
bonds (distance) P-C4' energy: -21.522
flat angles C4'-P-C4' energy: -17.639
flat angles P-C4'-P energy: -13.422
tors. eta vs tors. theta energy: -17.785
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 478
Temperature: 1.221429
Total energy: -256.527466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.527466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.683370 (E_RNA)
where:
Base-Base interactions energy: -185.307
where: short stacking energy: -79.753
Base-Backbone interact. energy: -0.964
local terms energy: -70.411805
where:
bonds (distance) C4'-P energy: -11.225
bonds (distance) P-C4' energy: -16.412
flat angles C4'-P-C4' energy: -16.765
flat angles P-C4'-P energy: -8.371
tors. eta vs tors. theta energy: -17.639
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 478
Temperature: 1.285714
Total energy: -257.295030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.295030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.570720 (E_RNA)
where:
Base-Base interactions energy: -176.741
where: short stacking energy: -70.343
Base-Backbone interact. energy: 0.416
local terms energy: -81.245323
where:
bonds (distance) C4'-P energy: -18.785
bonds (distance) P-C4' energy: -19.703
flat angles C4'-P-C4' energy: -15.577
flat angles P-C4'-P energy: -10.744
tors. eta vs tors. theta energy: -16.437
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 478
Temperature: 1.350000
Total energy: -257.909877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.909877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.316515 (E_RNA)
where:
Base-Base interactions energy: -182.573
where: short stacking energy: -64.125
Base-Backbone interact. energy: 0.034
local terms energy: -82.777856
where:
bonds (distance) C4'-P energy: -15.290
bonds (distance) P-C4' energy: -20.094
flat angles C4'-P-C4' energy: -14.735
flat angles P-C4'-P energy: -10.304
tors. eta vs tors. theta energy: -22.355
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: 1, replica: 6
=====================================
Write number: 479
Temperature: 0.900000
Total energy: -331.583476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.583476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.583476 (E_RNA)
where:
Base-Base interactions energy: -229.549
where: short stacking energy: -97.164
Base-Backbone interact. energy: -0.547
local terms energy: -101.487436
where:
bonds (distance) C4'-P energy: -15.058
bonds (distance) P-C4' energy: -21.694
flat angles C4'-P-C4' energy: -23.496
flat angles P-C4'-P energy: -14.992
tors. eta vs tors. theta energy: -26.246
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 479
Temperature: 0.964286
Total energy: -331.787273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.787273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.003262 (E_RNA)
where:
Base-Base interactions energy: -239.133
where: short stacking energy: -101.284
Base-Backbone interact. energy: -0.888
local terms energy: -91.982226
where:
bonds (distance) C4'-P energy: -19.178
bonds (distance) P-C4' energy: -20.533
flat angles C4'-P-C4' energy: -22.492
flat angles P-C4'-P energy: -9.065
tors. eta vs tors. theta energy: -20.715
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 479
Temperature: 1.028571
Total energy: -321.134812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.134812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.149850 (E_RNA)
where:
Base-Base interactions energy: -231.899
where: short stacking energy: -90.959
Base-Backbone interact. energy: 3.260
local terms energy: -92.510637
where:
bonds (distance) C4'-P energy: -19.269
bonds (distance) P-C4' energy: -17.481
flat angles C4'-P-C4' energy: -19.625
flat angles P-C4'-P energy: -12.210
tors. eta vs tors. theta energy: -23.926
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 479
Temperature: 1.092857
Total energy: -318.309949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.309949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.535564 (E_RNA)
where:
Base-Base interactions energy: -233.677
where: short stacking energy: -99.822
Base-Backbone interact. energy: 0.799
local terms energy: -85.657451
where:
bonds (distance) C4'-P energy: -14.750
bonds (distance) P-C4' energy: -15.392
flat angles C4'-P-C4' energy: -21.414
flat angles P-C4'-P energy: -13.519
tors. eta vs tors. theta energy: -20.583
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 479
Temperature: 1.157143
Total energy: -306.289907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.289907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.354616 (E_RNA)
where:
Base-Base interactions energy: -221.238
where: short stacking energy: -79.273
Base-Backbone interact. energy: -0.499
local terms energy: -84.618084
where:
bonds (distance) C4'-P energy: -16.894
bonds (distance) P-C4' energy: -15.743
flat angles C4'-P-C4' energy: -18.495
flat angles P-C4'-P energy: -13.753
tors. eta vs tors. theta energy: -19.733
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 479
Temperature: 1.221429
Total energy: -265.881257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.881257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.492848 (E_RNA)
where:
Base-Base interactions energy: -188.994
where: short stacking energy: -65.157
Base-Backbone interact. energy: 1.737
local terms energy: -79.236475
where:
bonds (distance) C4'-P energy: -18.858
bonds (distance) P-C4' energy: -19.157
flat angles C4'-P-C4' energy: -16.345
flat angles P-C4'-P energy: -6.729
tors. eta vs tors. theta energy: -18.147
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 479
Temperature: 1.285714
Total energy: -238.750582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.750582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.834565 (E_RNA)
where:
Base-Base interactions energy: -176.667
where: short stacking energy: -60.488
Base-Backbone interact. energy: 5.305
local terms energy: -67.472181
where:
bonds (distance) C4'-P energy: -13.437
bonds (distance) P-C4' energy: -18.371
flat angles C4'-P-C4' energy: -15.788
flat angles P-C4'-P energy: -11.210
tors. eta vs tors. theta energy: -8.667
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 479
Temperature: 1.350000
Total energy: -254.838938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.838938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.685887 (E_RNA)
where:
Base-Base interactions energy: -195.666
where: short stacking energy: -84.439
Base-Backbone interact. energy: -0.833
local terms energy: -65.186966
where:
bonds (distance) C4'-P energy: -11.946
bonds (distance) P-C4' energy: -9.559
flat angles C4'-P-C4' energy: -10.598
flat angles P-C4'-P energy: -6.836
tors. eta vs tors. theta energy: -26.248
Dist. restrs. and SS energy: 6.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 480
Temperature: 0.900000
Total energy: -336.773257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.773257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.923981 (E_RNA)
where:
Base-Base interactions energy: -244.815
where: short stacking energy: -96.510
Base-Backbone interact. energy: 0.458
local terms energy: -92.566766
where:
bonds (distance) C4'-P energy: -15.913
bonds (distance) P-C4' energy: -22.038
flat angles C4'-P-C4' energy: -19.883
flat angles P-C4'-P energy: -13.858
tors. eta vs tors. theta energy: -20.874
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 480
Temperature: 0.964286
Total energy: -323.023155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.023155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.187000 (E_RNA)
where:
Base-Base interactions energy: -223.548
where: short stacking energy: -87.754
Base-Backbone interact. energy: -0.433
local terms energy: -99.206080
where:
bonds (distance) C4'-P energy: -21.162
bonds (distance) P-C4' energy: -19.315
flat angles C4'-P-C4' energy: -19.003
flat angles P-C4'-P energy: -16.254
tors. eta vs tors. theta energy: -23.471
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 480
Temperature: 1.028571
Total energy: -330.161743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.161743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.251505 (E_RNA)
where:
Base-Base interactions energy: -235.616
where: short stacking energy: -95.151
Base-Backbone interact. energy: 0.860
local terms energy: -95.496003
where:
bonds (distance) C4'-P energy: -17.686
bonds (distance) P-C4' energy: -17.135
flat angles C4'-P-C4' energy: -20.207
flat angles P-C4'-P energy: -14.763
tors. eta vs tors. theta energy: -25.705
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 480
Temperature: 1.092857
Total energy: -306.797273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.797273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.797273 (E_RNA)
where:
Base-Base interactions energy: -227.459
where: short stacking energy: -80.604
Base-Backbone interact. energy: -0.434
local terms energy: -78.904897
where:
bonds (distance) C4'-P energy: -16.792
bonds (distance) P-C4' energy: -17.344
flat angles C4'-P-C4' energy: -15.755
flat angles P-C4'-P energy: -8.033
tors. eta vs tors. theta energy: -20.981
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 480
Temperature: 1.157143
Total energy: -271.192067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.192067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.458062 (E_RNA)
where:
Base-Base interactions energy: -201.256
where: short stacking energy: -68.828
Base-Backbone interact. energy: -0.790
local terms energy: -69.412289
where:
bonds (distance) C4'-P energy: -14.954
bonds (distance) P-C4' energy: -12.402
flat angles C4'-P-C4' energy: -12.366
flat angles P-C4'-P energy: -11.138
tors. eta vs tors. theta energy: -18.553
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 480
Temperature: 1.221429
Total energy: -313.709425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.709425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.842225 (E_RNA)
where:
Base-Base interactions energy: -233.733
where: short stacking energy: -90.878
Base-Backbone interact. energy: -0.424
local terms energy: -79.685117
where:
bonds (distance) C4'-P energy: -17.237
bonds (distance) P-C4' energy: -19.543
flat angles C4'-P-C4' energy: -13.049
flat angles P-C4'-P energy: -10.573
tors. eta vs tors. theta energy: -19.284
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 480
Temperature: 1.285714
Total energy: -282.230686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.230686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.500500 (E_RNA)
where:
Base-Base interactions energy: -210.084
where: short stacking energy: -85.516
Base-Backbone interact. energy: -0.242
local terms energy: -80.174164
where:
bonds (distance) C4'-P energy: -14.497
bonds (distance) P-C4' energy: -17.507
flat angles C4'-P-C4' energy: -15.583
flat angles P-C4'-P energy: -10.386
tors. eta vs tors. theta energy: -22.201
Dist. restrs. and SS energy: 8.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 480
Temperature: 1.350000
Total energy: -237.278255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.278255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.875125 (E_RNA)
where:
Base-Base interactions energy: -175.596
where: short stacking energy: -67.826
Base-Backbone interact. energy: 2.176
local terms energy: -64.455547
where:
bonds (distance) C4'-P energy: -16.988
bonds (distance) P-C4' energy: -5.580
flat angles C4'-P-C4' energy: -17.183
flat angles P-C4'-P energy: -11.331
tors. eta vs tors. theta energy: -13.375
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 481
Temperature: 0.900000
Total energy: -331.512723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.512723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.676734 (E_RNA)
where:
Base-Base interactions energy: -244.196
where: short stacking energy: -96.867
Base-Backbone interact. energy: -1.021
local terms energy: -86.459440
where:
bonds (distance) C4'-P energy: -14.867
bonds (distance) P-C4' energy: -20.257
flat angles C4'-P-C4' energy: -15.431
flat angles P-C4'-P energy: -13.327
tors. eta vs tors. theta energy: -22.578
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 481
Temperature: 0.964286
Total energy: -329.921937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.921937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.035796 (E_RNA)
where:
Base-Base interactions energy: -237.110
where: short stacking energy: -92.508
Base-Backbone interact. energy: -0.837
local terms energy: -92.088233
where:
bonds (distance) C4'-P energy: -18.991
bonds (distance) P-C4' energy: -18.196
flat angles C4'-P-C4' energy: -19.955
flat angles P-C4'-P energy: -14.153
tors. eta vs tors. theta energy: -20.794
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 481
Temperature: 1.028571
Total energy: -307.336923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.336923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.483901 (E_RNA)
where:
Base-Base interactions energy: -216.973
where: short stacking energy: -93.163
Base-Backbone interact. energy: -0.422
local terms energy: -90.088797
where:
bonds (distance) C4'-P energy: -17.521
bonds (distance) P-C4' energy: -17.918
flat angles C4'-P-C4' energy: -17.974
flat angles P-C4'-P energy: -15.154
tors. eta vs tors. theta energy: -21.523
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 481
Temperature: 1.092857
Total energy: -302.538856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.538856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.615288 (E_RNA)
where:
Base-Base interactions energy: -220.547
where: short stacking energy: -79.961
Base-Backbone interact. energy: -0.774
local terms energy: -81.294507
where:
bonds (distance) C4'-P energy: -17.841
bonds (distance) P-C4' energy: -20.578
flat angles C4'-P-C4' energy: -15.240
flat angles P-C4'-P energy: -9.553
tors. eta vs tors. theta energy: -18.083
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 481
Temperature: 1.157143
Total energy: -262.630823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.630823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.878773 (E_RNA)
where:
Base-Base interactions energy: -189.830
where: short stacking energy: -73.856
Base-Backbone interact. energy: -0.403
local terms energy: -72.646248
where:
bonds (distance) C4'-P energy: -16.094
bonds (distance) P-C4' energy: -18.379
flat angles C4'-P-C4' energy: -13.024
flat angles P-C4'-P energy: -11.551
tors. eta vs tors. theta energy: -13.599
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 481
Temperature: 1.221429
Total energy: -303.348262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.348262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.624815 (E_RNA)
where:
Base-Base interactions energy: -221.648
where: short stacking energy: -81.392
Base-Backbone interact. energy: -2.761
local terms energy: -79.216228
where:
bonds (distance) C4'-P energy: -15.311
bonds (distance) P-C4' energy: -13.724
flat angles C4'-P-C4' energy: -14.246
flat angles P-C4'-P energy: -11.847
tors. eta vs tors. theta energy: -24.088
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 481
Temperature: 1.285714
Total energy: -251.497783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.497783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.416784 (E_RNA)
where:
Base-Base interactions energy: -178.172
where: short stacking energy: -72.479
Base-Backbone interact. energy: -0.287
local terms energy: -77.958383
where:
bonds (distance) C4'-P energy: -13.407
bonds (distance) P-C4' energy: -14.403
flat angles C4'-P-C4' energy: -19.334
flat angles P-C4'-P energy: -11.298
tors. eta vs tors. theta energy: -19.516
Dist. restrs. and SS energy: 4.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 481
Temperature: 1.350000
Total energy: -238.675903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.675903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.765725 (E_RNA)
where:
Base-Base interactions energy: -179.457
where: short stacking energy: -68.494
Base-Backbone interact. energy: 0.465
local terms energy: -59.773871
where:
bonds (distance) C4'-P energy: -8.380
bonds (distance) P-C4' energy: -13.665
flat angles C4'-P-C4' energy: -16.529
flat angles P-C4'-P energy: -6.618
tors. eta vs tors. theta energy: -14.582
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 482
Temperature: 0.900000
Total energy: -332.011524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.011524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.032850 (E_RNA)
where:
Base-Base interactions energy: -244.507
where: short stacking energy: -92.402
Base-Backbone interact. energy: -0.013
local terms energy: -87.513448
where:
bonds (distance) C4'-P energy: -19.683
bonds (distance) P-C4' energy: -18.882
flat angles C4'-P-C4' energy: -22.061
flat angles P-C4'-P energy: -5.365
tors. eta vs tors. theta energy: -21.522
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 482
Temperature: 0.964286
Total energy: -337.449669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.449669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.532583 (E_RNA)
where:
Base-Base interactions energy: -243.355
where: short stacking energy: -98.318
Base-Backbone interact. energy: -0.412
local terms energy: -93.764941
where:
bonds (distance) C4'-P energy: -19.633
bonds (distance) P-C4' energy: -21.133
flat angles C4'-P-C4' energy: -17.380
flat angles P-C4'-P energy: -12.757
tors. eta vs tors. theta energy: -22.862
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 482
Temperature: 1.028571
Total energy: -311.970263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.970263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.205575 (E_RNA)
where:
Base-Base interactions energy: -222.298
where: short stacking energy: -89.700
Base-Backbone interact. energy: -0.438
local terms energy: -89.469894
where:
bonds (distance) C4'-P energy: -18.868
bonds (distance) P-C4' energy: -17.639
flat angles C4'-P-C4' energy: -19.855
flat angles P-C4'-P energy: -13.269
tors. eta vs tors. theta energy: -19.839
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 482
Temperature: 1.092857
Total energy: -309.632220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.632220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.707086 (E_RNA)
where:
Base-Base interactions energy: -220.806
where: short stacking energy: -81.419
Base-Backbone interact. energy: -0.551
local terms energy: -88.350711
where:
bonds (distance) C4'-P energy: -16.566
bonds (distance) P-C4' energy: -22.045
flat angles C4'-P-C4' energy: -19.536
flat angles P-C4'-P energy: -10.784
tors. eta vs tors. theta energy: -19.419
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 482
Temperature: 1.157143
Total energy: -307.175165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.175165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.412632 (E_RNA)
where:
Base-Base interactions energy: -220.963
where: short stacking energy: -85.103
Base-Backbone interact. energy: -0.547
local terms energy: -85.903090
where:
bonds (distance) C4'-P energy: -14.177
bonds (distance) P-C4' energy: -18.950
flat angles C4'-P-C4' energy: -20.467
flat angles P-C4'-P energy: -9.691
tors. eta vs tors. theta energy: -22.618
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 482
Temperature: 1.221429
Total energy: -273.975412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.975412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.338902 (E_RNA)
where:
Base-Base interactions energy: -191.624
where: short stacking energy: -77.425
Base-Backbone interact. energy: -0.406
local terms energy: -82.309523
where:
bonds (distance) C4'-P energy: -20.061
bonds (distance) P-C4' energy: -20.312
flat angles C4'-P-C4' energy: -17.436
flat angles P-C4'-P energy: -8.981
tors. eta vs tors. theta energy: -15.520
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 482
Temperature: 1.285714
Total energy: -246.100230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.100230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.327416 (E_RNA)
where:
Base-Base interactions energy: -171.614
where: short stacking energy: -67.931
Base-Backbone interact. energy: 0.052
local terms energy: -74.765607
where:
bonds (distance) C4'-P energy: -21.463
bonds (distance) P-C4' energy: -21.019
flat angles C4'-P-C4' energy: -14.435
flat angles P-C4'-P energy: -8.898
tors. eta vs tors. theta energy: -8.951
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 482
Temperature: 1.350000
Total energy: -237.742437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.742437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.262209 (E_RNA)
where:
Base-Base interactions energy: -170.736
where: short stacking energy: -68.268
Base-Backbone interact. energy: 0.382
local terms energy: -72.907968
where:
bonds (distance) C4'-P energy: -15.194
bonds (distance) P-C4' energy: -12.618
flat angles C4'-P-C4' energy: -17.013
flat angles P-C4'-P energy: -10.945
tors. eta vs tors. theta energy: -17.138
Dist. restrs. and SS energy: 5.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 483
Temperature: 0.900000
Total energy: -354.301521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.301521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.380197 (E_RNA)
where:
Base-Base interactions energy: -248.155
where: short stacking energy: -98.945
Base-Backbone interact. energy: -0.321
local terms energy: -105.903345
where:
bonds (distance) C4'-P energy: -20.299
bonds (distance) P-C4' energy: -21.927
flat angles C4'-P-C4' energy: -23.152
flat angles P-C4'-P energy: -15.197
tors. eta vs tors. theta energy: -25.327
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 483
Temperature: 0.964286
Total energy: -312.832287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.832287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.920466 (E_RNA)
where:
Base-Base interactions energy: -217.916
where: short stacking energy: -90.426
Base-Backbone interact. energy: -1.629
local terms energy: -93.375619
where:
bonds (distance) C4'-P energy: -18.587
bonds (distance) P-C4' energy: -19.746
flat angles C4'-P-C4' energy: -22.163
flat angles P-C4'-P energy: -11.652
tors. eta vs tors. theta energy: -21.227
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 483
Temperature: 1.028571
Total energy: -339.383033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.383033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.479875 (E_RNA)
where:
Base-Base interactions energy: -246.278
where: short stacking energy: -98.997
Base-Backbone interact. energy: -0.602
local terms energy: -92.600137
where:
bonds (distance) C4'-P energy: -20.188
bonds (distance) P-C4' energy: -22.255
flat angles C4'-P-C4' energy: -19.911
flat angles P-C4'-P energy: -7.377
tors. eta vs tors. theta energy: -22.869
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 483
Temperature: 1.092857
Total energy: -309.190619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.190619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.202670 (E_RNA)
where:
Base-Base interactions energy: -223.542
where: short stacking energy: -86.517
Base-Backbone interact. energy: -0.471
local terms energy: -85.189632
where:
bonds (distance) C4'-P energy: -14.470
bonds (distance) P-C4' energy: -19.011
flat angles C4'-P-C4' energy: -21.062
flat angles P-C4'-P energy: -10.767
tors. eta vs tors. theta energy: -19.880
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 483
Temperature: 1.157143
Total energy: -306.165610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.165610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.377655 (E_RNA)
where:
Base-Base interactions energy: -222.680
where: short stacking energy: -75.260
Base-Backbone interact. energy: 0.721
local terms energy: -84.419081
where:
bonds (distance) C4'-P energy: -10.380
bonds (distance) P-C4' energy: -21.017
flat angles C4'-P-C4' energy: -17.508
flat angles P-C4'-P energy: -16.345
tors. eta vs tors. theta energy: -19.170
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 483
Temperature: 1.221429
Total energy: -246.062108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.062108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.311948 (E_RNA)
where:
Base-Base interactions energy: -170.550
where: short stacking energy: -62.000
Base-Backbone interact. energy: 0.294
local terms energy: -76.055764
where:
bonds (distance) C4'-P energy: -15.365
bonds (distance) P-C4' energy: -17.735
flat angles C4'-P-C4' energy: -17.496
flat angles P-C4'-P energy: -9.435
tors. eta vs tors. theta energy: -16.025
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 483
Temperature: 1.285714
Total energy: -253.343658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.343658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.549038 (E_RNA)
where:
Base-Base interactions energy: -180.954
where: short stacking energy: -72.355
Base-Backbone interact. energy: -0.486
local terms energy: -72.108934
where:
bonds (distance) C4'-P energy: -11.812
bonds (distance) P-C4' energy: -16.450
flat angles C4'-P-C4' energy: -20.191
flat angles P-C4'-P energy: -9.777
tors. eta vs tors. theta energy: -13.878
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 483
Temperature: 1.350000
Total energy: -259.662436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.662436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.112411 (E_RNA)
where:
Base-Base interactions energy: -186.326
where: short stacking energy: -69.522
Base-Backbone interact. energy: -0.494
local terms energy: -78.292151
where:
bonds (distance) C4'-P energy: -16.582
bonds (distance) P-C4' energy: -12.243
flat angles C4'-P-C4' energy: -19.532
flat angles P-C4'-P energy: -9.749
tors. eta vs tors. theta energy: -20.186
Dist. restrs. and SS energy: 5.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 484
Temperature: 0.900000
Total energy: -350.426026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.426026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.473450 (E_RNA)
where:
Base-Base interactions energy: -248.596
where: short stacking energy: -100.874
Base-Backbone interact. energy: 0.381
local terms energy: -102.258274
where:
bonds (distance) C4'-P energy: -19.119
bonds (distance) P-C4' energy: -20.387
flat angles C4'-P-C4' energy: -20.821
flat angles P-C4'-P energy: -14.956
tors. eta vs tors. theta energy: -26.975
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 484
Temperature: 0.964286
Total energy: -318.336637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.336637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.609906 (E_RNA)
where:
Base-Base interactions energy: -226.027
where: short stacking energy: -91.596
Base-Backbone interact. energy: 0.752
local terms energy: -93.334089
where:
bonds (distance) C4'-P energy: -15.919
bonds (distance) P-C4' energy: -17.700
flat angles C4'-P-C4' energy: -20.527
flat angles P-C4'-P energy: -14.473
tors. eta vs tors. theta energy: -24.715
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 484
Temperature: 1.028571
Total energy: -326.651592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.651592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.777506 (E_RNA)
where:
Base-Base interactions energy: -240.821
where: short stacking energy: -93.391
Base-Backbone interact. energy: -0.471
local terms energy: -85.485627
where:
bonds (distance) C4'-P energy: -19.978
bonds (distance) P-C4' energy: -15.937
flat angles C4'-P-C4' energy: -12.884
flat angles P-C4'-P energy: -12.579
tors. eta vs tors. theta energy: -24.107
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 484
Temperature: 1.092857
Total energy: -324.316819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.316819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.459862 (E_RNA)
where:
Base-Base interactions energy: -226.681
where: short stacking energy: -95.239
Base-Backbone interact. energy: -0.437
local terms energy: -97.341618
where:
bonds (distance) C4'-P energy: -18.594
bonds (distance) P-C4' energy: -19.684
flat angles C4'-P-C4' energy: -19.912
flat angles P-C4'-P energy: -15.146
tors. eta vs tors. theta energy: -24.005
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 484
Temperature: 1.157143
Total energy: -297.260672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.260672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.303701 (E_RNA)
where:
Base-Base interactions energy: -218.886
where: short stacking energy: -79.276
Base-Backbone interact. energy: -0.417
local terms energy: -78.000543
where:
bonds (distance) C4'-P energy: -12.722
bonds (distance) P-C4' energy: -17.121
flat angles C4'-P-C4' energy: -20.377
flat angles P-C4'-P energy: -9.129
tors. eta vs tors. theta energy: -18.652
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 484
Temperature: 1.221429
Total energy: -243.880315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.880315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.967293 (E_RNA)
where:
Base-Base interactions energy: -169.068
where: short stacking energy: -63.947
Base-Backbone interact. energy: 1.273
local terms energy: -76.172986
where:
bonds (distance) C4'-P energy: -17.477
bonds (distance) P-C4' energy: -17.261
flat angles C4'-P-C4' energy: -18.768
flat angles P-C4'-P energy: -13.101
tors. eta vs tors. theta energy: -9.567
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 484
Temperature: 1.285714
Total energy: -248.505099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.505099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.818307 (E_RNA)
where:
Base-Base interactions energy: -174.495
where: short stacking energy: -79.135
Base-Backbone interact. energy: 0.080
local terms energy: -78.403069
where:
bonds (distance) C4'-P energy: -14.301
bonds (distance) P-C4' energy: -19.286
flat angles C4'-P-C4' energy: -16.915
flat angles P-C4'-P energy: -12.694
tors. eta vs tors. theta energy: -15.207
Dist. restrs. and SS energy: 4.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 484
Temperature: 1.350000
Total energy: -240.905483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.905483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.080748 (E_RNA)
where:
Base-Base interactions energy: -170.537
where: short stacking energy: -61.336
Base-Backbone interact. energy: -0.559
local terms energy: -69.984482
where:
bonds (distance) C4'-P energy: -16.794
bonds (distance) P-C4' energy: -13.678
flat angles C4'-P-C4' energy: -18.042
flat angles P-C4'-P energy: -10.448
tors. eta vs tors. theta energy: -11.022
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 485
Temperature: 0.900000
Total energy: -356.492024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.492024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.721594 (E_RNA)
where:
Base-Base interactions energy: -248.928
where: short stacking energy: -97.524
Base-Backbone interact. energy: -0.049
local terms energy: -107.745139
where:
bonds (distance) C4'-P energy: -21.819
bonds (distance) P-C4' energy: -19.606
flat angles C4'-P-C4' energy: -22.423
flat angles P-C4'-P energy: -17.596
tors. eta vs tors. theta energy: -26.301
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 485
Temperature: 0.964286
Total energy: -336.865423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.865423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.953485 (E_RNA)
where:
Base-Base interactions energy: -241.273
where: short stacking energy: -97.788
Base-Backbone interact. energy: -1.044
local terms energy: -94.636950
where:
bonds (distance) C4'-P energy: -21.338
bonds (distance) P-C4' energy: -18.942
flat angles C4'-P-C4' energy: -18.386
flat angles P-C4'-P energy: -13.812
tors. eta vs tors. theta energy: -22.159
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 485
Temperature: 1.028571
Total energy: -305.964965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.964965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.113270 (E_RNA)
where:
Base-Base interactions energy: -213.162
where: short stacking energy: -83.175
Base-Backbone interact. energy: -0.817
local terms energy: -92.134220
where:
bonds (distance) C4'-P energy: -17.369
bonds (distance) P-C4' energy: -22.491
flat angles C4'-P-C4' energy: -22.249
flat angles P-C4'-P energy: -8.629
tors. eta vs tors. theta energy: -21.395
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 485
Temperature: 1.092857
Total energy: -322.558483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.558483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.611350 (E_RNA)
where:
Base-Base interactions energy: -236.769
where: short stacking energy: -87.787
Base-Backbone interact. energy: -0.593
local terms energy: -85.248675
where:
bonds (distance) C4'-P energy: -17.584
bonds (distance) P-C4' energy: -18.219
flat angles C4'-P-C4' energy: -15.581
flat angles P-C4'-P energy: -9.704
tors. eta vs tors. theta energy: -24.161
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 485
Temperature: 1.157143
Total energy: -314.989772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.989772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.122174 (E_RNA)
where:
Base-Base interactions energy: -224.424
where: short stacking energy: -81.396
Base-Backbone interact. energy: -0.398
local terms energy: -90.299294
where:
bonds (distance) C4'-P energy: -17.278
bonds (distance) P-C4' energy: -22.571
flat angles C4'-P-C4' energy: -18.493
flat angles P-C4'-P energy: -12.340
tors. eta vs tors. theta energy: -19.617
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 485
Temperature: 1.221429
Total energy: -255.996623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.996623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.222115 (E_RNA)
where:
Base-Base interactions energy: -177.795
where: short stacking energy: -70.011
Base-Backbone interact. energy: -0.353
local terms energy: -88.073539
where:
bonds (distance) C4'-P energy: -18.684
bonds (distance) P-C4' energy: -17.670
flat angles C4'-P-C4' energy: -14.123
flat angles P-C4'-P energy: -15.634
tors. eta vs tors. theta energy: -21.963
Dist. restrs. and SS energy: 10.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 485
Temperature: 1.285714
Total energy: -244.537359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.537359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.768286 (E_RNA)
where:
Base-Base interactions energy: -170.462
where: short stacking energy: -56.225
Base-Backbone interact. energy: 0.293
local terms energy: -74.599075
where:
bonds (distance) C4'-P energy: -20.328
bonds (distance) P-C4' energy: -15.596
flat angles C4'-P-C4' energy: -13.069
flat angles P-C4'-P energy: -13.754
tors. eta vs tors. theta energy: -11.853
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 485
Temperature: 1.350000
Total energy: -223.968104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.968104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.178878 (E_RNA)
where:
Base-Base interactions energy: -159.222
where: short stacking energy: -59.908
Base-Backbone interact. energy: -1.091
local terms energy: -63.865269
where:
bonds (distance) C4'-P energy: -11.867
bonds (distance) P-C4' energy: -14.335
flat angles C4'-P-C4' energy: -15.027
flat angles P-C4'-P energy: -9.641
tors. eta vs tors. theta energy: -12.995
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 486
Temperature: 0.900000
Total energy: -358.554693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.554693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.591545 (E_RNA)
where:
Base-Base interactions energy: -256.341
where: short stacking energy: -101.460
Base-Backbone interact. energy: 3.443
local terms energy: -105.693320
where:
bonds (distance) C4'-P energy: -19.719
bonds (distance) P-C4' energy: -20.897
flat angles C4'-P-C4' energy: -22.338
flat angles P-C4'-P energy: -17.455
tors. eta vs tors. theta energy: -25.284
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 486
Temperature: 0.964286
Total energy: -336.595764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.595764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.715696 (E_RNA)
where:
Base-Base interactions energy: -240.079
where: short stacking energy: -97.669
Base-Backbone interact. energy: -1.256
local terms energy: -95.380602
where:
bonds (distance) C4'-P energy: -15.507
bonds (distance) P-C4' energy: -20.426
flat angles C4'-P-C4' energy: -18.842
flat angles P-C4'-P energy: -16.901
tors. eta vs tors. theta energy: -23.705
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 486
Temperature: 1.028571
Total energy: -320.466385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.466385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.529797 (E_RNA)
where:
Base-Base interactions energy: -226.846
where: short stacking energy: -85.686
Base-Backbone interact. energy: -0.721
local terms energy: -92.962450
where:
bonds (distance) C4'-P energy: -17.837
bonds (distance) P-C4' energy: -17.782
flat angles C4'-P-C4' energy: -19.548
flat angles P-C4'-P energy: -15.409
tors. eta vs tors. theta energy: -22.386
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 486
Temperature: 1.092857
Total energy: -306.290677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.290677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.452803 (E_RNA)
where:
Base-Base interactions energy: -218.815
where: short stacking energy: -85.911
Base-Backbone interact. energy: -0.882
local terms energy: -86.755491
where:
bonds (distance) C4'-P energy: -20.254
bonds (distance) P-C4' energy: -16.044
flat angles C4'-P-C4' energy: -16.431
flat angles P-C4'-P energy: -12.681
tors. eta vs tors. theta energy: -21.346
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 486
Temperature: 1.157143
Total energy: -299.864555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.864555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.063745 (E_RNA)
where:
Base-Base interactions energy: -207.198
where: short stacking energy: -71.996
Base-Backbone interact. energy: 0.382
local terms energy: -93.247478
where:
bonds (distance) C4'-P energy: -19.330
bonds (distance) P-C4' energy: -23.095
flat angles C4'-P-C4' energy: -20.075
flat angles P-C4'-P energy: -12.945
tors. eta vs tors. theta energy: -17.802
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 486
Temperature: 1.221429
Total energy: -254.099115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.099115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.270666 (E_RNA)
where:
Base-Base interactions energy: -188.486
where: short stacking energy: -73.983
Base-Backbone interact. energy: 1.469
local terms energy: -73.253897
where:
bonds (distance) C4'-P energy: -18.599
bonds (distance) P-C4' energy: -18.923
flat angles C4'-P-C4' energy: -10.123
flat angles P-C4'-P energy: -8.896
tors. eta vs tors. theta energy: -16.711
Dist. restrs. and SS energy: 6.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 486
Temperature: 1.285714
Total energy: -248.592610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.592610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.842516 (E_RNA)
where:
Base-Base interactions energy: -178.202
where: short stacking energy: -71.831
Base-Backbone interact. energy: 0.943
local terms energy: -71.582953
where:
bonds (distance) C4'-P energy: -11.639
bonds (distance) P-C4' energy: -21.077
flat angles C4'-P-C4' energy: -16.630
flat angles P-C4'-P energy: -9.451
tors. eta vs tors. theta energy: -12.786
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 486
Temperature: 1.350000
Total energy: -224.677698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.677698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.269063 (E_RNA)
where:
Base-Base interactions energy: -167.922
where: short stacking energy: -63.039
Base-Backbone interact. energy: 0.338
local terms energy: -57.685231
where:
bonds (distance) C4'-P energy: -9.603
bonds (distance) P-C4' energy: -19.639
flat angles C4'-P-C4' energy: -12.668
flat angles P-C4'-P energy: -5.194
tors. eta vs tors. theta energy: -10.582
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 487
Temperature: 0.900000
Total energy: -345.932755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.932755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.189088 (E_RNA)
where:
Base-Base interactions energy: -251.510
where: short stacking energy: -99.215
Base-Backbone interact. energy: 0.390
local terms energy: -95.069637
where:
bonds (distance) C4'-P energy: -13.720
bonds (distance) P-C4' energy: -20.343
flat angles C4'-P-C4' energy: -20.963
flat angles P-C4'-P energy: -13.452
tors. eta vs tors. theta energy: -26.591
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 487
Temperature: 0.964286
Total energy: -339.101393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.101393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.246187 (E_RNA)
where:
Base-Base interactions energy: -239.438
where: short stacking energy: -101.736
Base-Backbone interact. energy: 0.180
local terms energy: -99.989031
where:
bonds (distance) C4'-P energy: -16.478
bonds (distance) P-C4' energy: -20.487
flat angles C4'-P-C4' energy: -21.056
flat angles P-C4'-P energy: -15.866
tors. eta vs tors. theta energy: -26.102
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 487
Temperature: 1.028571
Total energy: -325.132414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.132414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.255048 (E_RNA)
where:
Base-Base interactions energy: -225.878
where: short stacking energy: -94.594
Base-Backbone interact. energy: 0.188
local terms energy: -99.565169
where:
bonds (distance) C4'-P energy: -19.484
bonds (distance) P-C4' energy: -19.011
flat angles C4'-P-C4' energy: -23.380
flat angles P-C4'-P energy: -14.748
tors. eta vs tors. theta energy: -22.942
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 487
Temperature: 1.092857
Total energy: -304.493418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.493418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.651371 (E_RNA)
where:
Base-Base interactions energy: -227.555
where: short stacking energy: -85.124
Base-Backbone interact. energy: -0.620
local terms energy: -76.476532
where:
bonds (distance) C4'-P energy: -12.897
bonds (distance) P-C4' energy: -14.683
flat angles C4'-P-C4' energy: -16.180
flat angles P-C4'-P energy: -12.847
tors. eta vs tors. theta energy: -19.870
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 487
Temperature: 1.157143
Total energy: -290.548409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.548409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.604403 (E_RNA)
where:
Base-Base interactions energy: -210.445
where: short stacking energy: -71.016
Base-Backbone interact. energy: -0.595
local terms energy: -79.564184
where:
bonds (distance) C4'-P energy: -18.048
bonds (distance) P-C4' energy: -18.285
flat angles C4'-P-C4' energy: -16.143
flat angles P-C4'-P energy: -12.504
tors. eta vs tors. theta energy: -14.585
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 487
Temperature: 1.221429
Total energy: -261.959733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.959733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.067906 (E_RNA)
where:
Base-Base interactions energy: -180.933
where: short stacking energy: -68.604
Base-Backbone interact. energy: 0.136
local terms energy: -81.271093
where:
bonds (distance) C4'-P energy: -19.463
bonds (distance) P-C4' energy: -17.635
flat angles C4'-P-C4' energy: -18.287
flat angles P-C4'-P energy: -7.926
tors. eta vs tors. theta energy: -17.960
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 487
Temperature: 1.285714
Total energy: -255.544159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.544159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.883713 (E_RNA)
where:
Base-Base interactions energy: -184.856
where: short stacking energy: -68.287
Base-Backbone interact. energy: 3.182
local terms energy: -79.209004
where:
bonds (distance) C4'-P energy: -15.643
bonds (distance) P-C4' energy: -15.401
flat angles C4'-P-C4' energy: -12.992
flat angles P-C4'-P energy: -16.722
tors. eta vs tors. theta energy: -18.452
Dist. restrs. and SS energy: 5.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 487
Temperature: 1.350000
Total energy: -196.553533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.553533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.214352 (E_RNA)
where:
Base-Base interactions energy: -128.702
where: short stacking energy: -52.782
Base-Backbone interact. energy: -0.635
local terms energy: -70.876622
where:
bonds (distance) C4'-P energy: -13.085
bonds (distance) P-C4' energy: -21.725
flat angles C4'-P-C4' energy: -17.025
flat angles P-C4'-P energy: -10.428
tors. eta vs tors. theta energy: -8.615
Dist. restrs. and SS energy: 3.661 (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: 8
=====================================
Write number: 488
Temperature: 0.900000
Total energy: -352.060947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.060947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.111521 (E_RNA)
where:
Base-Base interactions energy: -248.927
where: short stacking energy: -100.561
Base-Backbone interact. energy: -0.443
local terms energy: -102.741285
where:
bonds (distance) C4'-P energy: -20.950
bonds (distance) P-C4' energy: -18.885
flat angles C4'-P-C4' energy: -21.247
flat angles P-C4'-P energy: -15.776
tors. eta vs tors. theta energy: -25.883
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 488
Temperature: 0.964286
Total energy: -343.601739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.601739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.645426 (E_RNA)
where:
Base-Base interactions energy: -247.395
where: short stacking energy: -97.820
Base-Backbone interact. energy: -0.174
local terms energy: -96.076850
where:
bonds (distance) C4'-P energy: -14.526
bonds (distance) P-C4' energy: -18.465
flat angles C4'-P-C4' energy: -20.999
flat angles P-C4'-P energy: -16.059
tors. eta vs tors. theta energy: -26.027
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 488
Temperature: 1.028571
Total energy: -300.750621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.750621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.962026 (E_RNA)
where:
Base-Base interactions energy: -210.728
where: short stacking energy: -78.311
Base-Backbone interact. energy: -0.631
local terms energy: -89.603345
where:
bonds (distance) C4'-P energy: -19.720
bonds (distance) P-C4' energy: -17.081
flat angles C4'-P-C4' energy: -19.682
flat angles P-C4'-P energy: -15.624
tors. eta vs tors. theta energy: -17.496
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 488
Temperature: 1.092857
Total energy: -305.626570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.626570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.852710 (E_RNA)
where:
Base-Base interactions energy: -224.116
where: short stacking energy: -83.051
Base-Backbone interact. energy: -1.441
local terms energy: -80.295592
where:
bonds (distance) C4'-P energy: -16.834
bonds (distance) P-C4' energy: -20.145
flat angles C4'-P-C4' energy: -14.298
flat angles P-C4'-P energy: -7.309
tors. eta vs tors. theta energy: -21.710
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 488
Temperature: 1.157143
Total energy: -304.857601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.857601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.075735 (E_RNA)
where:
Base-Base interactions energy: -227.688
where: short stacking energy: -92.666
Base-Backbone interact. energy: -0.180
local terms energy: -77.207802
where:
bonds (distance) C4'-P energy: -12.737
bonds (distance) P-C4' energy: -16.926
flat angles C4'-P-C4' energy: -15.567
flat angles P-C4'-P energy: -12.542
tors. eta vs tors. theta energy: -19.435
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 488
Temperature: 1.221429
Total energy: -258.868435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.868435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.972317 (E_RNA)
where:
Base-Base interactions energy: -186.158
where: short stacking energy: -72.406
Base-Backbone interact. energy: 1.165
local terms energy: -73.980032
where:
bonds (distance) C4'-P energy: -16.548
bonds (distance) P-C4' energy: -19.365
flat angles C4'-P-C4' energy: -14.411
flat angles P-C4'-P energy: -8.834
tors. eta vs tors. theta energy: -14.822
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 488
Temperature: 1.285714
Total energy: -245.418416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.418416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.892422 (E_RNA)
where:
Base-Base interactions energy: -177.093
where: short stacking energy: -70.941
Base-Backbone interact. energy: -1.177
local terms energy: -73.622287
where:
bonds (distance) C4'-P energy: -13.858
bonds (distance) P-C4' energy: -14.354
flat angles C4'-P-C4' energy: -17.569
flat angles P-C4'-P energy: -11.151
tors. eta vs tors. theta energy: -16.689
Dist. restrs. and SS energy: 6.474 (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: 3
=====================================
Write number: 488
Temperature: 1.350000
Total energy: -241.321619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.321619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.090778 (E_RNA)
where:
Base-Base interactions energy: -174.418
where: short stacking energy: -71.743
Base-Backbone interact. energy: -0.390
local terms energy: -69.283052
where:
bonds (distance) C4'-P energy: -11.978
bonds (distance) P-C4' energy: -14.668
flat angles C4'-P-C4' energy: -14.574
flat angles P-C4'-P energy: -13.678
tors. eta vs tors. theta energy: -14.386
Dist. restrs. and SS energy: 2.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 489
Temperature: 0.900000
Total energy: -350.575542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.575542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.676255 (E_RNA)
where:
Base-Base interactions energy: -254.878
where: short stacking energy: -103.895
Base-Backbone interact. energy: -0.486
local terms energy: -95.312226
where:
bonds (distance) C4'-P energy: -15.326
bonds (distance) P-C4' energy: -14.626
flat angles C4'-P-C4' energy: -22.365
flat angles P-C4'-P energy: -18.081
tors. eta vs tors. theta energy: -24.914
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 489
Temperature: 0.964286
Total energy: -340.763315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.763315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.897072 (E_RNA)
where:
Base-Base interactions energy: -239.417
where: short stacking energy: -98.987
Base-Backbone interact. energy: 0.655
local terms energy: -102.134359
where:
bonds (distance) C4'-P energy: -20.747
bonds (distance) P-C4' energy: -18.123
flat angles C4'-P-C4' energy: -20.873
flat angles P-C4'-P energy: -17.112
tors. eta vs tors. theta energy: -25.280
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 489
Temperature: 1.028571
Total energy: -298.601382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.601382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.074314 (E_RNA)
where:
Base-Base interactions energy: -221.570
where: short stacking energy: -80.917
Base-Backbone interact. energy: -0.645
local terms energy: -76.860105
where:
bonds (distance) C4'-P energy: -13.061
bonds (distance) P-C4' energy: -13.925
flat angles C4'-P-C4' energy: -18.436
flat angles P-C4'-P energy: -14.162
tors. eta vs tors. theta energy: -17.276
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 489
Temperature: 1.092857
Total energy: -305.931614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.931614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.295528 (E_RNA)
where:
Base-Base interactions energy: -222.023
where: short stacking energy: -86.604
Base-Backbone interact. energy: -0.304
local terms energy: -83.968669
where:
bonds (distance) C4'-P energy: -17.004
bonds (distance) P-C4' energy: -18.180
flat angles C4'-P-C4' energy: -20.386
flat angles P-C4'-P energy: -8.344
tors. eta vs tors. theta energy: -20.055
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 489
Temperature: 1.157143
Total energy: -314.596650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.596650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.853592 (E_RNA)
where:
Base-Base interactions energy: -237.751
where: short stacking energy: -89.043
Base-Backbone interact. energy: -1.493
local terms energy: -75.609706
where:
bonds (distance) C4'-P energy: -11.841
bonds (distance) P-C4' energy: -13.868
flat angles C4'-P-C4' energy: -17.095
flat angles P-C4'-P energy: -10.683
tors. eta vs tors. theta energy: -22.123
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 489
Temperature: 1.221429
Total energy: -253.157088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.157088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.508173 (E_RNA)
where:
Base-Base interactions energy: -182.388
where: short stacking energy: -83.163
Base-Backbone interact. energy: 0.748
local terms energy: -80.868373
where:
bonds (distance) C4'-P energy: -17.102
bonds (distance) P-C4' energy: -13.126
flat angles C4'-P-C4' energy: -18.195
flat angles P-C4'-P energy: -12.756
tors. eta vs tors. theta energy: -19.690
Dist. restrs. and SS energy: 9.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 489
Temperature: 1.285714
Total energy: -243.995515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.995515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.514628 (E_RNA)
where:
Base-Base interactions energy: -172.120
where: short stacking energy: -68.767
Base-Backbone interact. energy: -0.695
local terms energy: -71.699434
where:
bonds (distance) C4'-P energy: -15.827
bonds (distance) P-C4' energy: -17.915
flat angles C4'-P-C4' energy: -16.163
flat angles P-C4'-P energy: -7.276
tors. eta vs tors. theta energy: -14.518
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 489
Temperature: 1.350000
Total energy: -235.956724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.956724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.145309 (E_RNA)
where:
Base-Base interactions energy: -164.316
where: short stacking energy: -60.667
Base-Backbone interact. energy: -1.351
local terms energy: -73.478971
where:
bonds (distance) C4'-P energy: -16.543
bonds (distance) P-C4' energy: -21.643
flat angles C4'-P-C4' energy: -9.793
flat angles P-C4'-P energy: -12.990
tors. eta vs tors. theta energy: -12.510
Dist. restrs. and SS energy: 3.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 490
Temperature: 0.900000
Total energy: -348.028628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.028628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.074376 (E_RNA)
where:
Base-Base interactions energy: -250.539
where: short stacking energy: -100.864
Base-Backbone interact. energy: -0.947
local terms energy: -96.588643
where:
bonds (distance) C4'-P energy: -18.138
bonds (distance) P-C4' energy: -17.673
flat angles C4'-P-C4' energy: -16.911
flat angles P-C4'-P energy: -20.937
tors. eta vs tors. theta energy: -22.930
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 490
Temperature: 0.964286
Total energy: -340.567876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.567876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.567876 (E_RNA)
where:
Base-Base interactions energy: -246.425
where: short stacking energy: -99.679
Base-Backbone interact. energy: -0.346
local terms energy: -93.796226
where:
bonds (distance) C4'-P energy: -16.366
bonds (distance) P-C4' energy: -18.532
flat angles C4'-P-C4' energy: -18.484
flat angles P-C4'-P energy: -14.619
tors. eta vs tors. theta energy: -25.794
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 490
Temperature: 1.028571
Total energy: -299.119960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.119960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.476770 (E_RNA)
where:
Base-Base interactions energy: -214.244
where: short stacking energy: -80.600
Base-Backbone interact. energy: -0.404
local terms energy: -84.828246
where:
bonds (distance) C4'-P energy: -15.398
bonds (distance) P-C4' energy: -20.658
flat angles C4'-P-C4' energy: -17.860
flat angles P-C4'-P energy: -12.044
tors. eta vs tors. theta energy: -18.869
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 490
Temperature: 1.092857
Total energy: -312.446125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.446125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.480962 (E_RNA)
where:
Base-Base interactions energy: -220.203
where: short stacking energy: -87.784
Base-Backbone interact. energy: -0.960
local terms energy: -91.317199
where:
bonds (distance) C4'-P energy: -21.363
bonds (distance) P-C4' energy: -19.024
flat angles C4'-P-C4' energy: -18.445
flat angles P-C4'-P energy: -12.597
tors. eta vs tors. theta energy: -19.888
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 490
Temperature: 1.157143
Total energy: -262.640983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.640983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.301255 (E_RNA)
where:
Base-Base interactions energy: -182.728
where: short stacking energy: -79.650
Base-Backbone interact. energy: -0.399
local terms energy: -86.174618
where:
bonds (distance) C4'-P energy: -18.921
bonds (distance) P-C4' energy: -20.291
flat angles C4'-P-C4' energy: -18.509
flat angles P-C4'-P energy: -12.499
tors. eta vs tors. theta energy: -15.956
Dist. restrs. and SS energy: 6.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 490
Temperature: 1.221429
Total energy: -299.889564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.889564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.047224 (E_RNA)
where:
Base-Base interactions energy: -212.403
where: short stacking energy: -88.752
Base-Backbone interact. energy: -0.416
local terms energy: -87.228974
where:
bonds (distance) C4'-P energy: -15.698
bonds (distance) P-C4' energy: -16.764
flat angles C4'-P-C4' energy: -19.521
flat angles P-C4'-P energy: -15.760
tors. eta vs tors. theta energy: -19.486
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 490
Temperature: 1.285714
Total energy: -256.524107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.524107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.069106 (E_RNA)
where:
Base-Base interactions energy: -187.762
where: short stacking energy: -63.996
Base-Backbone interact. energy: 0.089
local terms energy: -69.396213
where:
bonds (distance) C4'-P energy: -11.750
bonds (distance) P-C4' energy: -18.612
flat angles C4'-P-C4' energy: -17.014
flat angles P-C4'-P energy: -11.082
tors. eta vs tors. theta energy: -10.939
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 490
Temperature: 1.350000
Total energy: -225.525742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.525742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.514364 (E_RNA)
where:
Base-Base interactions energy: -158.168
where: short stacking energy: -64.455
Base-Backbone interact. energy: -0.405
local terms energy: -69.941079
where:
bonds (distance) C4'-P energy: -18.603
bonds (distance) P-C4' energy: -12.690
flat angles C4'-P-C4' energy: -14.432
flat angles P-C4'-P energy: -12.803
tors. eta vs tors. theta energy: -11.414
Dist. restrs. and SS energy: 2.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 491
Temperature: 0.900000
Total energy: -339.262551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.262551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.446276 (E_RNA)
where:
Base-Base interactions energy: -245.487
where: short stacking energy: -99.310
Base-Backbone interact. energy: -1.039
local terms energy: -92.920363
where:
bonds (distance) C4'-P energy: -13.708
bonds (distance) P-C4' energy: -15.823
flat angles C4'-P-C4' energy: -19.392
flat angles P-C4'-P energy: -18.305
tors. eta vs tors. theta energy: -25.694
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 491
Temperature: 0.964286
Total energy: -342.534602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.534602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.628254 (E_RNA)
where:
Base-Base interactions energy: -242.686
where: short stacking energy: -97.778
Base-Backbone interact. energy: 2.276
local terms energy: -102.218150
where:
bonds (distance) C4'-P energy: -20.244
bonds (distance) P-C4' energy: -19.625
flat angles C4'-P-C4' energy: -21.324
flat angles P-C4'-P energy: -15.447
tors. eta vs tors. theta energy: -25.578
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 491
Temperature: 1.028571
Total energy: -313.285556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.285556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.798535 (E_RNA)
where:
Base-Base interactions energy: -220.544
where: short stacking energy: -89.248
Base-Backbone interact. energy: -0.680
local terms energy: -92.574430
where:
bonds (distance) C4'-P energy: -16.739
bonds (distance) P-C4' energy: -19.904
flat angles C4'-P-C4' energy: -20.072
flat angles P-C4'-P energy: -15.496
tors. eta vs tors. theta energy: -20.364
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 491
Temperature: 1.092857
Total energy: -322.174228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.174228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.234741 (E_RNA)
where:
Base-Base interactions energy: -229.965
where: short stacking energy: -77.420
Base-Backbone interact. energy: 0.157
local terms energy: -92.426092
where:
bonds (distance) C4'-P energy: -19.513
bonds (distance) P-C4' energy: -17.108
flat angles C4'-P-C4' energy: -17.919
flat angles P-C4'-P energy: -16.136
tors. eta vs tors. theta energy: -21.750
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 491
Temperature: 1.157143
Total energy: -269.876093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.876093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.632192 (E_RNA)
where:
Base-Base interactions energy: -199.697
where: short stacking energy: -74.120
Base-Backbone interact. energy: -0.467
local terms energy: -75.468043
where:
bonds (distance) C4'-P energy: -14.235
bonds (distance) P-C4' energy: -16.848
flat angles C4'-P-C4' energy: -11.825
flat angles P-C4'-P energy: -14.971
tors. eta vs tors. theta energy: -17.589
Dist. restrs. and SS energy: 5.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 491
Temperature: 1.221429
Total energy: -312.684014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.684014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.934474 (E_RNA)
where:
Base-Base interactions energy: -228.801
where: short stacking energy: -89.868
Base-Backbone interact. energy: -0.409
local terms energy: -83.723936
where:
bonds (distance) C4'-P energy: -14.131
bonds (distance) P-C4' energy: -18.148
flat angles C4'-P-C4' energy: -16.778
flat angles P-C4'-P energy: -12.181
tors. eta vs tors. theta energy: -22.486
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 491
Temperature: 1.285714
Total energy: -258.918318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.918318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.057272 (E_RNA)
where:
Base-Base interactions energy: -182.346
where: short stacking energy: -74.465
Base-Backbone interact. energy: -1.445
local terms energy: -75.266727
where:
bonds (distance) C4'-P energy: -16.045
bonds (distance) P-C4' energy: -21.326
flat angles C4'-P-C4' energy: -19.816
flat angles P-C4'-P energy: -4.656
tors. eta vs tors. theta energy: -13.424
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 491
Temperature: 1.350000
Total energy: -236.894351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.894351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.334406 (E_RNA)
where:
Base-Base interactions energy: -169.662
where: short stacking energy: -61.820
Base-Backbone interact. energy: -0.181
local terms energy: -67.490576
where:
bonds (distance) C4'-P energy: -12.831
bonds (distance) P-C4' energy: -15.892
flat angles C4'-P-C4' energy: -17.933
flat angles P-C4'-P energy: -8.865
tors. eta vs tors. theta energy: -11.970
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 492
Temperature: 0.900000
Total energy: -346.854472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.854472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.917659 (E_RNA)
where:
Base-Base interactions energy: -246.297
where: short stacking energy: -99.135
Base-Backbone interact. energy: 1.538
local terms energy: -102.158125
where:
bonds (distance) C4'-P energy: -18.979
bonds (distance) P-C4' energy: -19.882
flat angles C4'-P-C4' energy: -22.577
flat angles P-C4'-P energy: -15.370
tors. eta vs tors. theta energy: -25.351
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 492
Temperature: 0.964286
Total energy: -331.128029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.128029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.128029 (E_RNA)
where:
Base-Base interactions energy: -235.806
where: short stacking energy: -98.364
Base-Backbone interact. energy: -0.029
local terms energy: -95.292603
where:
bonds (distance) C4'-P energy: -17.571
bonds (distance) P-C4' energy: -18.959
flat angles C4'-P-C4' energy: -20.659
flat angles P-C4'-P energy: -14.310
tors. eta vs tors. theta energy: -23.793
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 492
Temperature: 1.028571
Total energy: -323.301321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.301321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.493438 (E_RNA)
where:
Base-Base interactions energy: -229.195
where: short stacking energy: -90.938
Base-Backbone interact. energy: -0.242
local terms energy: -94.056755
where:
bonds (distance) C4'-P energy: -13.427
bonds (distance) P-C4' energy: -17.458
flat angles C4'-P-C4' energy: -21.905
flat angles P-C4'-P energy: -16.808
tors. eta vs tors. theta energy: -24.458
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 492
Temperature: 1.092857
Total energy: -308.761993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.761993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.846487 (E_RNA)
where:
Base-Base interactions energy: -217.096
where: short stacking energy: -85.062
Base-Backbone interact. energy: -0.515
local terms energy: -91.235050
where:
bonds (distance) C4'-P energy: -13.550
bonds (distance) P-C4' energy: -16.655
flat angles C4'-P-C4' energy: -20.858
flat angles P-C4'-P energy: -15.360
tors. eta vs tors. theta energy: -24.813
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 492
Temperature: 1.157143
Total energy: -313.012226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.012226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.166299 (E_RNA)
where:
Base-Base interactions energy: -227.489
where: short stacking energy: -98.632
Base-Backbone interact. energy: -0.166
local terms energy: -85.511393
where:
bonds (distance) C4'-P energy: -16.350
bonds (distance) P-C4' energy: -17.363
flat angles C4'-P-C4' energy: -18.742
flat angles P-C4'-P energy: -10.475
tors. eta vs tors. theta energy: -22.581
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 492
Temperature: 1.221429
Total energy: -259.277157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.277157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.399956 (E_RNA)
where:
Base-Base interactions energy: -186.613
where: short stacking energy: -83.006
Base-Backbone interact. energy: -0.809
local terms energy: -81.978149
where:
bonds (distance) C4'-P energy: -12.446
bonds (distance) P-C4' energy: -20.027
flat angles C4'-P-C4' energy: -19.006
flat angles P-C4'-P energy: -11.493
tors. eta vs tors. theta energy: -19.006
Dist. restrs. and SS energy: 10.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 492
Temperature: 1.285714
Total energy: -227.425614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.425614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.151388 (E_RNA)
where:
Base-Base interactions energy: -154.095
where: short stacking energy: -57.986
Base-Backbone interact. energy: 0.527
local terms energy: -74.584165
where:
bonds (distance) C4'-P energy: -18.830
bonds (distance) P-C4' energy: -20.780
flat angles C4'-P-C4' energy: -9.772
flat angles P-C4'-P energy: -12.660
tors. eta vs tors. theta energy: -12.542
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 492
Temperature: 1.350000
Total energy: -251.380018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.380018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.652402 (E_RNA)
where:
Base-Base interactions energy: -184.358
where: short stacking energy: -71.150
Base-Backbone interact. energy: 0.897
local terms energy: -68.190823
where:
bonds (distance) C4'-P energy: -18.436
bonds (distance) P-C4' energy: -13.745
flat angles C4'-P-C4' energy: -8.736
flat angles P-C4'-P energy: -9.116
tors. eta vs tors. theta energy: -18.158
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 493
Temperature: 0.900000
Total energy: -342.097425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.097425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.288338 (E_RNA)
where:
Base-Base interactions energy: -250.691
where: short stacking energy: -97.603
Base-Backbone interact. energy: 1.099
local terms energy: -92.696329
where:
bonds (distance) C4'-P energy: -14.922
bonds (distance) P-C4' energy: -20.688
flat angles C4'-P-C4' energy: -21.512
flat angles P-C4'-P energy: -12.531
tors. eta vs tors. theta energy: -23.044
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 493
Temperature: 0.964286
Total energy: -345.718726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.718726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.920647 (E_RNA)
where:
Base-Base interactions energy: -250.044
where: short stacking energy: -101.847
Base-Backbone interact. energy: -0.103
local terms energy: -95.773410
where:
bonds (distance) C4'-P energy: -19.998
bonds (distance) P-C4' energy: -20.770
flat angles C4'-P-C4' energy: -17.891
flat angles P-C4'-P energy: -11.023
tors. eta vs tors. theta energy: -26.092
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 493
Temperature: 1.028571
Total energy: -312.250088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.250088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.366550 (E_RNA)
where:
Base-Base interactions energy: -222.390
where: short stacking energy: -92.386
Base-Backbone interact. energy: -1.090
local terms energy: -88.887183
where:
bonds (distance) C4'-P energy: -19.050
bonds (distance) P-C4' energy: -16.234
flat angles C4'-P-C4' energy: -17.969
flat angles P-C4'-P energy: -13.511
tors. eta vs tors. theta energy: -22.124
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 493
Temperature: 1.092857
Total energy: -325.347660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.347660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.706365 (E_RNA)
where:
Base-Base interactions energy: -231.694
where: short stacking energy: -85.798
Base-Backbone interact. energy: -0.691
local terms energy: -93.321584
where:
bonds (distance) C4'-P energy: -18.089
bonds (distance) P-C4' energy: -23.100
flat angles C4'-P-C4' energy: -15.786
flat angles P-C4'-P energy: -14.463
tors. eta vs tors. theta energy: -21.884
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 493
Temperature: 1.157143
Total energy: -306.640803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.640803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.673988 (E_RNA)
where:
Base-Base interactions energy: -216.997
where: short stacking energy: -82.192
Base-Backbone interact. energy: -0.313
local terms energy: -89.364250
where:
bonds (distance) C4'-P energy: -16.979
bonds (distance) P-C4' energy: -18.802
flat angles C4'-P-C4' energy: -19.761
flat angles P-C4'-P energy: -13.958
tors. eta vs tors. theta energy: -19.864
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 493
Temperature: 1.221429
Total energy: -242.165613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.165613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.931845 (E_RNA)
where:
Base-Base interactions energy: -175.653
where: short stacking energy: -75.878
Base-Backbone interact. energy: -0.756
local terms energy: -67.523228
where:
bonds (distance) C4'-P energy: -12.756
bonds (distance) P-C4' energy: -16.985
flat angles C4'-P-C4' energy: -16.870
flat angles P-C4'-P energy: -6.262
tors. eta vs tors. theta energy: -14.649
Dist. restrs. and SS energy: 1.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 493
Temperature: 1.285714
Total energy: -238.710850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.710850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.924733 (E_RNA)
where:
Base-Base interactions energy: -173.601
where: short stacking energy: -69.456
Base-Backbone interact. energy: -1.033
local terms energy: -73.290902
where:
bonds (distance) C4'-P energy: -13.638
bonds (distance) P-C4' energy: -19.426
flat angles C4'-P-C4' energy: -13.521
flat angles P-C4'-P energy: -10.231
tors. eta vs tors. theta energy: -16.474
Dist. restrs. and SS energy: 9.214 (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: 2
=====================================
Write number: 493
Temperature: 1.350000
Total energy: -261.838084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.838084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.913614 (E_RNA)
where:
Base-Base interactions energy: -193.345
where: short stacking energy: -74.643
Base-Backbone interact. energy: 0.844
local terms energy: -69.413089
where:
bonds (distance) C4'-P energy: -18.357
bonds (distance) P-C4' energy: -14.539
flat angles C4'-P-C4' energy: -6.107
flat angles P-C4'-P energy: -12.770
tors. eta vs tors. theta energy: -17.639
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 494
Temperature: 0.900000
Total energy: -347.680632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.680632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.715680 (E_RNA)
where:
Base-Base interactions energy: -246.697
where: short stacking energy: -96.310
Base-Backbone interact. energy: 1.400
local terms energy: -102.419119
where:
bonds (distance) C4'-P energy: -19.883
bonds (distance) P-C4' energy: -21.510
flat angles C4'-P-C4' energy: -22.440
flat angles P-C4'-P energy: -12.495
tors. eta vs tors. theta energy: -26.091
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 494
Temperature: 0.964286
Total energy: -333.680635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.680635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.803824 (E_RNA)
where:
Base-Base interactions energy: -238.883
where: short stacking energy: -100.268
Base-Backbone interact. energy: -0.742
local terms energy: -94.178338
where:
bonds (distance) C4'-P energy: -16.726
bonds (distance) P-C4' energy: -19.368
flat angles C4'-P-C4' energy: -20.591
flat angles P-C4'-P energy: -14.251
tors. eta vs tors. theta energy: -23.244
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 494
Temperature: 1.028571
Total energy: -318.050348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.050348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.143795 (E_RNA)
where:
Base-Base interactions energy: -233.213
where: short stacking energy: -82.784
Base-Backbone interact. energy: 0.770
local terms energy: -85.700808
where:
bonds (distance) C4'-P energy: -18.105
bonds (distance) P-C4' energy: -15.637
flat angles C4'-P-C4' energy: -22.373
flat angles P-C4'-P energy: -10.498
tors. eta vs tors. theta energy: -19.088
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 494
Temperature: 1.092857
Total energy: -312.989523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.989523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.065847 (E_RNA)
where:
Base-Base interactions energy: -227.184
where: short stacking energy: -91.330
Base-Backbone interact. energy: -1.175
local terms energy: -84.706544
where:
bonds (distance) C4'-P energy: -13.621
bonds (distance) P-C4' energy: -17.754
flat angles C4'-P-C4' energy: -15.802
flat angles P-C4'-P energy: -13.099
tors. eta vs tors. theta energy: -24.430
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 494
Temperature: 1.157143
Total energy: -248.188488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.188488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.281617 (E_RNA)
where:
Base-Base interactions energy: -180.248
where: short stacking energy: -65.204
Base-Backbone interact. energy: -0.648
local terms energy: -67.385990
where:
bonds (distance) C4'-P energy: -11.424
bonds (distance) P-C4' energy: -20.287
flat angles C4'-P-C4' energy: -11.579
flat angles P-C4'-P energy: -12.977
tors. eta vs tors. theta energy: -11.120
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 494
Temperature: 1.221429
Total energy: -301.623885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.623885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.771363 (E_RNA)
where:
Base-Base interactions energy: -221.674
where: short stacking energy: -80.075
Base-Backbone interact. energy: -1.233
local terms energy: -78.864597
where:
bonds (distance) C4'-P energy: -13.107
bonds (distance) P-C4' energy: -15.880
flat angles C4'-P-C4' energy: -16.815
flat angles P-C4'-P energy: -13.445
tors. eta vs tors. theta energy: -19.617
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 494
Temperature: 1.285714
Total energy: -259.062608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.062608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.713336 (E_RNA)
where:
Base-Base interactions energy: -187.527
where: short stacking energy: -69.935
Base-Backbone interact. energy: -0.703
local terms energy: -71.483028
where:
bonds (distance) C4'-P energy: -14.191
bonds (distance) P-C4' energy: -14.873
flat angles C4'-P-C4' energy: -18.652
flat angles P-C4'-P energy: -12.341
tors. eta vs tors. theta energy: -11.426
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 494
Temperature: 1.350000
Total energy: -226.295740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.295740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.621555 (E_RNA)
where:
Base-Base interactions energy: -162.894
where: short stacking energy: -61.301
Base-Backbone interact. energy: -0.370
local terms energy: -71.357271
where:
bonds (distance) C4'-P energy: -16.400
bonds (distance) P-C4' energy: -11.521
flat angles C4'-P-C4' energy: -17.221
flat angles P-C4'-P energy: -10.941
tors. eta vs tors. theta energy: -15.275
Dist. restrs. and SS energy: 8.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 495
Temperature: 0.900000
Total energy: -353.912180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.912180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.946950 (E_RNA)
where:
Base-Base interactions energy: -251.342
where: short stacking energy: -97.329
Base-Backbone interact. energy: -0.301
local terms energy: -102.303508
where:
bonds (distance) C4'-P energy: -21.666
bonds (distance) P-C4' energy: -17.647
flat angles C4'-P-C4' energy: -21.813
flat angles P-C4'-P energy: -14.464
tors. eta vs tors. theta energy: -26.713
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 495
Temperature: 0.964286
Total energy: -334.765487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.765487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.958723 (E_RNA)
where:
Base-Base interactions energy: -240.203
where: short stacking energy: -94.801
Base-Backbone interact. energy: -1.197
local terms energy: -93.558915
where:
bonds (distance) C4'-P energy: -17.593
bonds (distance) P-C4' energy: -18.359
flat angles C4'-P-C4' energy: -19.406
flat angles P-C4'-P energy: -15.229
tors. eta vs tors. theta energy: -22.971
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 495
Temperature: 1.028571
Total energy: -334.419127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.419127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.571950 (E_RNA)
where:
Base-Base interactions energy: -241.472
where: short stacking energy: -95.828
Base-Backbone interact. energy: -0.212
local terms energy: -92.887940
where:
bonds (distance) C4'-P energy: -19.029
bonds (distance) P-C4' energy: -16.549
flat angles C4'-P-C4' energy: -22.294
flat angles P-C4'-P energy: -11.050
tors. eta vs tors. theta energy: -23.967
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 495
Temperature: 1.092857
Total energy: -310.977227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.977227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.370553 (E_RNA)
where:
Base-Base interactions energy: -223.858
where: short stacking energy: -82.887
Base-Backbone interact. energy: -1.587
local terms energy: -85.925485
where:
bonds (distance) C4'-P energy: -14.179
bonds (distance) P-C4' energy: -21.902
flat angles C4'-P-C4' energy: -14.590
flat angles P-C4'-P energy: -13.943
tors. eta vs tors. theta energy: -21.311
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 495
Temperature: 1.157143
Total energy: -272.617247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.617247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.698917 (E_RNA)
where:
Base-Base interactions energy: -193.370
where: short stacking energy: -70.091
Base-Backbone interact. energy: 0.353
local terms energy: -79.682570
where:
bonds (distance) C4'-P energy: -18.018
bonds (distance) P-C4' energy: -19.836
flat angles C4'-P-C4' energy: -15.921
flat angles P-C4'-P energy: -11.181
tors. eta vs tors. theta energy: -14.726
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 495
Temperature: 1.221429
Total energy: -264.920822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.920822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.170101 (E_RNA)
where:
Base-Base interactions energy: -192.292
where: short stacking energy: -65.486
Base-Backbone interact. energy: 0.081
local terms energy: -72.958264
where:
bonds (distance) C4'-P energy: -14.247
bonds (distance) P-C4' energy: -14.016
flat angles C4'-P-C4' energy: -18.712
flat angles P-C4'-P energy: -12.155
tors. eta vs tors. theta energy: -13.827
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 495
Temperature: 1.285714
Total energy: -277.810869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.810869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.816376 (E_RNA)
where:
Base-Base interactions energy: -195.823
where: short stacking energy: -70.252
Base-Backbone interact. energy: -0.890
local terms energy: -81.103462
where:
bonds (distance) C4'-P energy: -14.561
bonds (distance) P-C4' energy: -15.894
flat angles C4'-P-C4' energy: -19.818
flat angles P-C4'-P energy: -15.100
tors. eta vs tors. theta energy: -15.731
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 495
Temperature: 1.350000
Total energy: -233.138836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.138836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.884880 (E_RNA)
where:
Base-Base interactions energy: -174.674
where: short stacking energy: -72.611
Base-Backbone interact. energy: -1.163
local terms energy: -66.048105
where:
bonds (distance) C4'-P energy: -11.383
bonds (distance) P-C4' energy: -19.104
flat angles C4'-P-C4' energy: -10.212
flat angles P-C4'-P energy: -8.415
tors. eta vs tors. theta energy: -16.934
Dist. restrs. and SS energy: 8.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 496
Temperature: 0.900000
Total energy: -348.566032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.566032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.574164 (E_RNA)
where:
Base-Base interactions energy: -253.383
where: short stacking energy: -99.518
Base-Backbone interact. energy: 0.928
local terms energy: -96.119141
where:
bonds (distance) C4'-P energy: -18.740
bonds (distance) P-C4' energy: -16.774
flat angles C4'-P-C4' energy: -19.661
flat angles P-C4'-P energy: -17.362
tors. eta vs tors. theta energy: -23.582
Dist. restrs. and SS energy: 0.008 (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: 7
=====================================
Write number: 496
Temperature: 0.964286
Total energy: -325.384866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.384866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.459039 (E_RNA)
where:
Base-Base interactions energy: -234.336
where: short stacking energy: -89.254
Base-Backbone interact. energy: -0.976
local terms energy: -90.146537
where:
bonds (distance) C4'-P energy: -17.170
bonds (distance) P-C4' energy: -22.943
flat angles C4'-P-C4' energy: -18.793
flat angles P-C4'-P energy: -10.885
tors. eta vs tors. theta energy: -20.356
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 496
Temperature: 1.028571
Total energy: -308.317505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.317505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.370783 (E_RNA)
where:
Base-Base interactions energy: -216.659
where: short stacking energy: -80.473
Base-Backbone interact. energy: -0.445
local terms energy: -91.266526
where:
bonds (distance) C4'-P energy: -22.336
bonds (distance) P-C4' energy: -16.571
flat angles C4'-P-C4' energy: -20.388
flat angles P-C4'-P energy: -13.321
tors. eta vs tors. theta energy: -18.651
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 496
Temperature: 1.092857
Total energy: -325.179558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.179558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.338512 (E_RNA)
where:
Base-Base interactions energy: -229.126
where: short stacking energy: -87.897
Base-Backbone interact. energy: -0.358
local terms energy: -95.854245
where:
bonds (distance) C4'-P energy: -21.952
bonds (distance) P-C4' energy: -18.965
flat angles C4'-P-C4' energy: -18.099
flat angles P-C4'-P energy: -14.168
tors. eta vs tors. theta energy: -22.670
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 496
Temperature: 1.157143
Total energy: -282.512683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.512683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.805478 (E_RNA)
where:
Base-Base interactions energy: -199.754
where: short stacking energy: -73.118
Base-Backbone interact. energy: -0.521
local terms energy: -82.530198
where:
bonds (distance) C4'-P energy: -19.466
bonds (distance) P-C4' energy: -17.140
flat angles C4'-P-C4' energy: -13.646
flat angles P-C4'-P energy: -15.115
tors. eta vs tors. theta energy: -17.164
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 496
Temperature: 1.221429
Total energy: -251.780858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.780858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.535728 (E_RNA)
where:
Base-Base interactions energy: -172.952
where: short stacking energy: -62.843
Base-Backbone interact. energy: -0.617
local terms energy: -78.967123
where:
bonds (distance) C4'-P energy: -14.619
bonds (distance) P-C4' energy: -20.222
flat angles C4'-P-C4' energy: -13.728
flat angles P-C4'-P energy: -15.534
tors. eta vs tors. theta energy: -14.864
Dist. restrs. and SS energy: 0.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 496
Temperature: 1.285714
Total energy: -269.828053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.828053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.180392 (E_RNA)
where:
Base-Base interactions energy: -193.020
where: short stacking energy: -69.546
Base-Backbone interact. energy: -1.411
local terms energy: -75.749172
where:
bonds (distance) C4'-P energy: -15.298
bonds (distance) P-C4' energy: -16.711
flat angles C4'-P-C4' energy: -20.331
flat angles P-C4'-P energy: -9.796
tors. eta vs tors. theta energy: -13.612
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 496
Temperature: 1.350000
Total energy: -233.530131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.530131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.217847 (E_RNA)
where:
Base-Base interactions energy: -178.808
where: short stacking energy: -71.179
Base-Backbone interact. energy: -1.481
local terms energy: -61.929361
where:
bonds (distance) C4'-P energy: -15.129
bonds (distance) P-C4' energy: -10.058
flat angles C4'-P-C4' energy: -19.014
flat angles P-C4'-P energy: 0.320
tors. eta vs tors. theta energy: -18.047
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: 1, replica: 5
=====================================
Write number: 497
Temperature: 0.900000
Total energy: -343.025862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.025862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.025862 (E_RNA)
where:
Base-Base interactions energy: -249.169
where: short stacking energy: -95.849
Base-Backbone interact. energy: 1.295
local terms energy: -95.152547
where:
bonds (distance) C4'-P energy: -20.378
bonds (distance) P-C4' energy: -18.133
flat angles C4'-P-C4' energy: -20.153
flat angles P-C4'-P energy: -12.265
tors. eta vs tors. theta energy: -24.224
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 497
Temperature: 0.964286
Total energy: -304.428280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.428280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.562111 (E_RNA)
where:
Base-Base interactions energy: -223.828
where: short stacking energy: -86.295
Base-Backbone interact. energy: -0.583
local terms energy: -80.151694
where:
bonds (distance) C4'-P energy: -15.911
bonds (distance) P-C4' energy: -16.768
flat angles C4'-P-C4' energy: -16.093
flat angles P-C4'-P energy: -9.297
tors. eta vs tors. theta energy: -22.083
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 497
Temperature: 1.028571
Total energy: -320.372854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.372854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.638254 (E_RNA)
where:
Base-Base interactions energy: -232.814
where: short stacking energy: -93.372
Base-Backbone interact. energy: -0.837
local terms energy: -86.987453
where:
bonds (distance) C4'-P energy: -18.171
bonds (distance) P-C4' energy: -16.770
flat angles C4'-P-C4' energy: -16.201
flat angles P-C4'-P energy: -13.963
tors. eta vs tors. theta energy: -21.883
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 497
Temperature: 1.092857
Total energy: -329.427223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.427223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.465206 (E_RNA)
where:
Base-Base interactions energy: -231.961
where: short stacking energy: -91.057
Base-Backbone interact. energy: -0.371
local terms energy: -97.133270
where:
bonds (distance) C4'-P energy: -15.639
bonds (distance) P-C4' energy: -19.406
flat angles C4'-P-C4' energy: -23.008
flat angles P-C4'-P energy: -17.111
tors. eta vs tors. theta energy: -21.970
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 497
Temperature: 1.157143
Total energy: -277.794982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.794982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.243509 (E_RNA)
where:
Base-Base interactions energy: -200.924
where: short stacking energy: -73.199
Base-Backbone interact. energy: 0.178
local terms energy: -77.497263
where:
bonds (distance) C4'-P energy: -17.626
bonds (distance) P-C4' energy: -11.884
flat angles C4'-P-C4' energy: -16.606
flat angles P-C4'-P energy: -14.094
tors. eta vs tors. theta energy: -17.288
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 497
Temperature: 1.221429
Total energy: -273.657594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.657594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.668355 (E_RNA)
where:
Base-Base interactions energy: -203.435
where: short stacking energy: -81.086
Base-Backbone interact. energy: 0.113
local terms energy: -70.346752
where:
bonds (distance) C4'-P energy: -15.755
bonds (distance) P-C4' energy: -15.087
flat angles C4'-P-C4' energy: -10.979
flat angles P-C4'-P energy: -11.779
tors. eta vs tors. theta energy: -16.747
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 497
Temperature: 1.285714
Total energy: -237.322283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.322283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.916030 (E_RNA)
where:
Base-Base interactions energy: -173.239
where: short stacking energy: -65.432
Base-Backbone interact. energy: -0.874
local terms energy: -63.802093
where:
bonds (distance) C4'-P energy: -14.947
bonds (distance) P-C4' energy: -20.376
flat angles C4'-P-C4' energy: -9.374
flat angles P-C4'-P energy: -8.355
tors. eta vs tors. theta energy: -10.751
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 497
Temperature: 1.350000
Total energy: -245.565238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.565238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.254575 (E_RNA)
where:
Base-Base interactions energy: -182.088
where: short stacking energy: -72.988
Base-Backbone interact. energy: -1.028
local terms energy: -72.138644
where:
bonds (distance) C4'-P energy: -12.986
bonds (distance) P-C4' energy: -10.506
flat angles C4'-P-C4' energy: -16.415
flat angles P-C4'-P energy: -12.347
tors. eta vs tors. theta energy: -19.884
Dist. restrs. and SS energy: 9.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 498
Temperature: 0.900000
Total energy: -354.505923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.505923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.566033 (E_RNA)
where:
Base-Base interactions energy: -256.633
where: short stacking energy: -102.274
Base-Backbone interact. energy: 0.989
local terms energy: -98.922129
where:
bonds (distance) C4'-P energy: -13.624
bonds (distance) P-C4' energy: -22.141
flat angles C4'-P-C4' energy: -17.919
flat angles P-C4'-P energy: -16.911
tors. eta vs tors. theta energy: -28.327
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 498
Temperature: 0.964286
Total energy: -315.940652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.940652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.097983 (E_RNA)
where:
Base-Base interactions energy: -226.077
where: short stacking energy: -87.761
Base-Backbone interact. energy: 0.513
local terms energy: -90.534062
where:
bonds (distance) C4'-P energy: -17.277
bonds (distance) P-C4' energy: -19.138
flat angles C4'-P-C4' energy: -15.853
flat angles P-C4'-P energy: -16.605
tors. eta vs tors. theta energy: -21.661
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 498
Temperature: 1.028571
Total energy: -336.454030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.454030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.529968 (E_RNA)
where:
Base-Base interactions energy: -242.144
where: short stacking energy: -94.276
Base-Backbone interact. energy: -0.705
local terms energy: -93.681196
where:
bonds (distance) C4'-P energy: -20.589
bonds (distance) P-C4' energy: -17.472
flat angles C4'-P-C4' energy: -18.591
flat angles P-C4'-P energy: -15.188
tors. eta vs tors. theta energy: -21.841
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 498
Temperature: 1.092857
Total energy: -324.495030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.495030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.066133 (E_RNA)
where:
Base-Base interactions energy: -241.464
where: short stacking energy: -93.826
Base-Backbone interact. energy: -0.296
local terms energy: -83.305992
where:
bonds (distance) C4'-P energy: -18.797
bonds (distance) P-C4' energy: -8.700
flat angles C4'-P-C4' energy: -20.695
flat angles P-C4'-P energy: -14.257
tors. eta vs tors. theta energy: -20.857
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 498
Temperature: 1.157143
Total energy: -291.809468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.809468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.951249 (E_RNA)
where:
Base-Base interactions energy: -212.594
where: short stacking energy: -78.360
Base-Backbone interact. energy: -0.972
local terms energy: -78.385157
where:
bonds (distance) C4'-P energy: -13.880
bonds (distance) P-C4' energy: -19.188
flat angles C4'-P-C4' energy: -19.892
flat angles P-C4'-P energy: -9.513
tors. eta vs tors. theta energy: -15.912
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 498
Temperature: 1.221429
Total energy: -273.069087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.069087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.279289 (E_RNA)
where:
Base-Base interactions energy: -182.000
where: short stacking energy: -66.135
Base-Backbone interact. energy: 0.352
local terms energy: -91.631747
where:
bonds (distance) C4'-P energy: -19.537
bonds (distance) P-C4' energy: -16.937
flat angles C4'-P-C4' energy: -21.753
flat angles P-C4'-P energy: -16.221
tors. eta vs tors. theta energy: -17.184
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 498
Temperature: 1.285714
Total energy: -259.998058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.998058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.426032 (E_RNA)
where:
Base-Base interactions energy: -198.329
where: short stacking energy: -79.456
Base-Backbone interact. energy: 0.057
local terms energy: -68.153504
where:
bonds (distance) C4'-P energy: -11.950
bonds (distance) P-C4' energy: -16.030
flat angles C4'-P-C4' energy: -13.578
flat angles P-C4'-P energy: -9.607
tors. eta vs tors. theta energy: -16.988
Dist. restrs. and SS energy: 6.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 498
Temperature: 1.350000
Total energy: -233.120603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.120603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.123759 (E_RNA)
where:
Base-Base interactions energy: -158.590
where: short stacking energy: -64.083
Base-Backbone interact. energy: -0.303
local terms energy: -75.231380
where:
bonds (distance) C4'-P energy: -21.007
bonds (distance) P-C4' energy: -16.221
flat angles C4'-P-C4' energy: -18.223
flat angles P-C4'-P energy: -5.410
tors. eta vs tors. theta energy: -14.371
Dist. restrs. and SS energy: 1.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 499
Temperature: 0.900000
Total energy: -355.792593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.792593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.844996 (E_RNA)
where:
Base-Base interactions energy: -252.478
where: short stacking energy: -103.730
Base-Backbone interact. energy: 0.704
local terms energy: -104.071487
where:
bonds (distance) C4'-P energy: -18.516
bonds (distance) P-C4' energy: -17.668
flat angles C4'-P-C4' energy: -22.587
flat angles P-C4'-P energy: -16.762
tors. eta vs tors. theta energy: -28.539
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 499
Temperature: 0.964286
Total energy: -342.817751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.817751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.978954 (E_RNA)
where:
Base-Base interactions energy: -239.612
where: short stacking energy: -91.668
Base-Backbone interact. energy: -0.227
local terms energy: -103.139429
where:
bonds (distance) C4'-P energy: -20.191
bonds (distance) P-C4' energy: -21.955
flat angles C4'-P-C4' energy: -21.848
flat angles P-C4'-P energy: -15.067
tors. eta vs tors. theta energy: -24.079
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 499
Temperature: 1.028571
Total energy: -306.789913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.789913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.852189 (E_RNA)
where:
Base-Base interactions energy: -217.050
where: short stacking energy: -78.857
Base-Backbone interact. energy: -0.757
local terms energy: -89.045305
where:
bonds (distance) C4'-P energy: -19.579
bonds (distance) P-C4' energy: -14.279
flat angles C4'-P-C4' energy: -19.624
flat angles P-C4'-P energy: -14.036
tors. eta vs tors. theta energy: -21.528
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 499
Temperature: 1.092857
Total energy: -297.853127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.853127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.916750 (E_RNA)
where:
Base-Base interactions energy: -220.321
where: short stacking energy: -81.578
Base-Backbone interact. energy: -0.304
local terms energy: -77.291853
where:
bonds (distance) C4'-P energy: -14.633
bonds (distance) P-C4' energy: -14.389
flat angles C4'-P-C4' energy: -19.990
flat angles P-C4'-P energy: -8.502
tors. eta vs tors. theta energy: -19.778
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 499
Temperature: 1.157143
Total energy: -320.487007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.487007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.559966 (E_RNA)
where:
Base-Base interactions energy: -232.283
where: short stacking energy: -90.881
Base-Backbone interact. energy: 1.769
local terms energy: -90.045396
where:
bonds (distance) C4'-P energy: -19.065
bonds (distance) P-C4' energy: -20.594
flat angles C4'-P-C4' energy: -13.969
flat angles P-C4'-P energy: -11.593
tors. eta vs tors. theta energy: -24.824
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 499
Temperature: 1.221429
Total energy: -284.360695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.360695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.392942 (E_RNA)
where:
Base-Base interactions energy: -209.420
where: short stacking energy: -81.229
Base-Backbone interact. energy: 2.397
local terms energy: -77.370494
where:
bonds (distance) C4'-P energy: -14.150
bonds (distance) P-C4' energy: -20.084
flat angles C4'-P-C4' energy: -19.300
flat angles P-C4'-P energy: -9.665
tors. eta vs tors. theta energy: -14.171
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 499
Temperature: 1.285714
Total energy: -255.818625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.818625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.701659 (E_RNA)
where:
Base-Base interactions energy: -193.426
where: short stacking energy: -62.015
Base-Backbone interact. energy: -1.357
local terms energy: -67.917888
where:
bonds (distance) C4'-P energy: -6.894
bonds (distance) P-C4' energy: -20.743
flat angles C4'-P-C4' energy: -11.717
flat angles P-C4'-P energy: -14.729
tors. eta vs tors. theta energy: -13.835
Dist. restrs. and SS energy: 6.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 499
Temperature: 1.350000
Total energy: -216.181162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.181162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.164345 (E_RNA)
where:
Base-Base interactions energy: -150.639
where: short stacking energy: -55.391
Base-Backbone interact. energy: -0.310
local terms energy: -66.215333
where:
bonds (distance) C4'-P energy: -16.211
bonds (distance) P-C4' energy: -21.679
flat angles C4'-P-C4' energy: -10.564
flat angles P-C4'-P energy: -5.255
tors. eta vs tors. theta energy: -12.505
Dist. restrs. and SS energy: 0.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 500
Temperature: 0.900000
Total energy: -346.296604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.296604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.528091 (E_RNA)
where:
Base-Base interactions energy: -238.077
where: short stacking energy: -99.429
Base-Backbone interact. energy: -1.006
local terms energy: -107.445782
where:
bonds (distance) C4'-P energy: -19.472
bonds (distance) P-C4' energy: -19.107
flat angles C4'-P-C4' energy: -23.719
flat angles P-C4'-P energy: -17.559
tors. eta vs tors. theta energy: -27.589
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 500
Temperature: 0.964286
Total energy: -331.409564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.409564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.609734 (E_RNA)
where:
Base-Base interactions energy: -238.793
where: short stacking energy: -89.210
Base-Backbone interact. energy: 0.080
local terms energy: -92.896526
where:
bonds (distance) C4'-P energy: -17.234
bonds (distance) P-C4' energy: -16.149
flat angles C4'-P-C4' energy: -21.986
flat angles P-C4'-P energy: -13.383
tors. eta vs tors. theta energy: -24.144
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 500
Temperature: 1.028571
Total energy: -315.279774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.279774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.448332 (E_RNA)
where:
Base-Base interactions energy: -227.132
where: short stacking energy: -89.448
Base-Backbone interact. energy: -0.717
local terms energy: -87.598552
where:
bonds (distance) C4'-P energy: -11.416
bonds (distance) P-C4' energy: -16.618
flat angles C4'-P-C4' energy: -22.285
flat angles P-C4'-P energy: -12.499
tors. eta vs tors. theta energy: -24.781
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 500
Temperature: 1.092857
Total energy: -308.964358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.964358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.164936 (E_RNA)
where:
Base-Base interactions energy: -218.008
where: short stacking energy: -85.052
Base-Backbone interact. energy: -0.600
local terms energy: -90.557191
where:
bonds (distance) C4'-P energy: -18.429
bonds (distance) P-C4' energy: -16.256
flat angles C4'-P-C4' energy: -16.848
flat angles P-C4'-P energy: -13.698
tors. eta vs tors. theta energy: -25.327
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 500
Temperature: 1.157143
Total energy: -305.557023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.557023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.708256 (E_RNA)
where:
Base-Base interactions energy: -227.008
where: short stacking energy: -87.285
Base-Backbone interact. energy: -0.604
local terms energy: -78.096800
where:
bonds (distance) C4'-P energy: -17.430
bonds (distance) P-C4' energy: -13.432
flat angles C4'-P-C4' energy: -18.027
flat angles P-C4'-P energy: -8.364
tors. eta vs tors. theta energy: -20.843
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 500
Temperature: 1.221429
Total energy: -267.513343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.513343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.566794 (E_RNA)
where:
Base-Base interactions energy: -195.898
where: short stacking energy: -74.874
Base-Backbone interact. energy: 0.336
local terms energy: -72.004771
where:
bonds (distance) C4'-P energy: -18.500
bonds (distance) P-C4' energy: -11.760
flat angles C4'-P-C4' energy: -17.653
flat angles P-C4'-P energy: -9.306
tors. eta vs tors. theta energy: -14.786
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 500
Temperature: 1.285714
Total energy: -218.992470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.992470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.892586 (E_RNA)
where:
Base-Base interactions energy: -164.308
where: short stacking energy: -67.896
Base-Backbone interact. energy: -1.260
local terms energy: -55.324716
where:
bonds (distance) C4'-P energy: -15.724
bonds (distance) P-C4' energy: -12.719
flat angles C4'-P-C4' energy: -8.484
flat angles P-C4'-P energy: -7.806
tors. eta vs tors. theta energy: -10.593
Dist. restrs. and SS energy: 1.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 500
Temperature: 1.350000
Total energy: -231.968365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.968365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.533219 (E_RNA)
where:
Base-Base interactions energy: -168.148
where: short stacking energy: -66.768
Base-Backbone interact. energy: 3.077
local terms energy: -73.462279
where:
bonds (distance) C4'-P energy: -12.038
bonds (distance) P-C4' energy: -19.339
flat angles C4'-P-C4' energy: -16.661
flat angles P-C4'-P energy: -10.006
tors. eta vs tors. theta energy: -15.419
Dist. restrs. and SS energy: 6.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 501
Temperature: 0.900000
Total energy: -356.774841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.774841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.123912 (E_RNA)
where:
Base-Base interactions energy: -255.326
where: short stacking energy: -101.857
Base-Backbone interact. energy: 0.480
local terms energy: -102.278605
where:
bonds (distance) C4'-P energy: -18.292
bonds (distance) P-C4' energy: -20.731
flat angles C4'-P-C4' energy: -22.214
flat angles P-C4'-P energy: -17.231
tors. eta vs tors. theta energy: -23.810
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 501
Temperature: 0.964286
Total energy: -332.291877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.291877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.343866 (E_RNA)
where:
Base-Base interactions energy: -232.772
where: short stacking energy: -95.409
Base-Backbone interact. energy: -0.339
local terms energy: -99.232931
where:
bonds (distance) C4'-P energy: -21.652
bonds (distance) P-C4' energy: -17.747
flat angles C4'-P-C4' energy: -17.241
flat angles P-C4'-P energy: -15.776
tors. eta vs tors. theta energy: -26.817
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 501
Temperature: 1.028571
Total energy: -318.301129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.301129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.348619 (E_RNA)
where:
Base-Base interactions energy: -223.202
where: short stacking energy: -89.853
Base-Backbone interact. energy: -1.173
local terms energy: -93.973671
where:
bonds (distance) C4'-P energy: -15.995
bonds (distance) P-C4' energy: -21.740
flat angles C4'-P-C4' energy: -18.193
flat angles P-C4'-P energy: -14.743
tors. eta vs tors. theta energy: -23.303
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 501
Temperature: 1.092857
Total energy: -329.412759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.412759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.544650 (E_RNA)
where:
Base-Base interactions energy: -243.487
where: short stacking energy: -90.741
Base-Backbone interact. energy: -0.873
local terms energy: -85.184685
where:
bonds (distance) C4'-P energy: -16.047
bonds (distance) P-C4' energy: -15.854
flat angles C4'-P-C4' energy: -17.620
flat angles P-C4'-P energy: -16.223
tors. eta vs tors. theta energy: -19.440
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 501
Temperature: 1.157143
Total energy: -295.862710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.862710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.922382 (E_RNA)
where:
Base-Base interactions energy: -206.338
where: short stacking energy: -80.095
Base-Backbone interact. energy: -1.034
local terms energy: -88.550253
where:
bonds (distance) C4'-P energy: -18.615
bonds (distance) P-C4' energy: -19.579
flat angles C4'-P-C4' energy: -16.315
flat angles P-C4'-P energy: -12.003
tors. eta vs tors. theta energy: -22.038
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 501
Temperature: 1.221429
Total energy: -272.778193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.778193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.030801 (E_RNA)
where:
Base-Base interactions energy: -187.931
where: short stacking energy: -70.444
Base-Backbone interact. energy: 0.346
local terms energy: -85.446522
where:
bonds (distance) C4'-P energy: -17.194
bonds (distance) P-C4' energy: -13.334
flat angles C4'-P-C4' energy: -21.652
flat angles P-C4'-P energy: -15.415
tors. eta vs tors. theta energy: -17.851
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 501
Temperature: 1.285714
Total energy: -231.846301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.846301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.576973 (E_RNA)
where:
Base-Base interactions energy: -172.353
where: short stacking energy: -61.131
Base-Backbone interact. energy: -1.309
local terms energy: -67.915479
where:
bonds (distance) C4'-P energy: -11.246
bonds (distance) P-C4' energy: -18.302
flat angles C4'-P-C4' energy: -17.086
flat angles P-C4'-P energy: -8.074
tors. eta vs tors. theta energy: -13.207
Dist. restrs. and SS energy: 9.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 501
Temperature: 1.350000
Total energy: -236.696149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.696149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.579342 (E_RNA)
where:
Base-Base interactions energy: -184.080
where: short stacking energy: -59.383
Base-Backbone interact. energy: -0.728
local terms energy: -60.771567
where:
bonds (distance) C4'-P energy: -9.576
bonds (distance) P-C4' energy: -17.256
flat angles C4'-P-C4' energy: -12.808
flat angles P-C4'-P energy: -8.917
tors. eta vs tors. theta energy: -12.214
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)
replica 5 ended at temp. level: 1, temp: 0.900000
for this replica:
moves confirmed at first: 1252255
moves confirmed later: 1347517
all moves confirmed: 2599772
percent of confirmed moves: 3.249715
current total energy: -328.578551
recalc. total energy: -328.578551
replica 8 ended at temp. level: 2, temp: 0.964286
for this replica:
moves confirmed at first: 1402702
moves confirmed later: 1538966
all moves confirmed: 2941668
percent of confirmed moves: 3.677085
current total energy: -309.903865
recalc. total energy: -309.903865
replica 7 ended at temp. level: 3, temp: 1.028571
for this replica:
moves confirmed at first: 1455652
moves confirmed later: 1600500
all moves confirmed: 3056152
percent of confirmed moves: 3.820190
current total energy: -289.709670
recalc. total energy: -289.709670
replica 4 ended at temp. level: 4, temp: 1.092857
for this replica:
moves confirmed at first: 1443003
moves confirmed later: 1594029
all moves confirmed: 3037032
percent of confirmed moves: 3.796290
current total energy: -300.066953
recalc. total energy: -300.066953
replica 6 ended at temp. level: 5, temp: 1.157143
for this replica:
moves confirmed at first: 1656394
moves confirmed later: 1840983
all moves confirmed: 3497377
percent of confirmed moves: 4.371721
current total energy: -276.644068
recalc. total energy: -276.644068
replica 2 ended at temp. level: 6, temp: 1.221429
for this replica:
moves confirmed at first: 1601086
moves confirmed later: 1815176
all moves confirmed: 3416262
percent of confirmed moves: 4.270327
current total energy: -243.448032
recalc. total energy: -243.448032
replica 1 ended at temp. level: 7, temp: 1.285714
for this replica:
moves confirmed at first: 1622775
moves confirmed later: 1788501
all moves confirmed: 3411276
percent of confirmed moves: 4.264095
current total energy: -195.069637
recalc. total energy: -195.069637
replica 3 ended at temp. level: 8, temp: 1.350000
for this replica:
moves confirmed at first: 1959619
moves confirmed later: 2219501
all moves confirmed: 4179120
percent of confirmed moves: 5.223900
current total energy: -186.171415
recalc. total energy: -186.171415
out arg RESULTS//1/Viral_RNA_Psedoknot-85078a1b_01
Time of doing 800000 iterations: 380.747 seconds