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-ef23c7cc/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-ef23c7cc/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-ef23c7cc/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-ef23c7cc/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-ef23c7cc/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-ef23c7cc/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-ef23c7cc/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-ef23c7cc/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-ef23c7cc/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-ef23c7cc/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-ef23c7cc/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-ef23c7cc/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-ef23c7cc/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-ef23c7cc/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-ef23c7cc/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-ef23c7cc/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: 6
=====================================
Write number: 3
Temperature: 1.221429
Total energy: -79.856659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -79.856659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.760237 (E_RNA)
where:
Base-Base interactions energy: -48.291
where: short stacking energy: -16.280
Base-Backbone interact. energy: -0.427
local terms energy: -55.042289
where:
bonds (distance) C4'-P energy: -14.375
bonds (distance) P-C4' energy: -20.710
flat angles C4'-P-C4' energy: -17.771
flat angles P-C4'-P energy: -5.267
tors. eta vs tors. theta energy: 3.082
Dist. restrs. and SS energy: 23.904 (S_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: 3
Temperature: 1.285714
Total energy: -96.873573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.873573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.856970 (E_RNA)
where:
Base-Base interactions energy: -59.186
where: short stacking energy: -32.886
Base-Backbone interact. energy: -0.179
local terms energy: -55.492244
where:
bonds (distance) C4'-P energy: -19.090
bonds (distance) P-C4' energy: -18.566
flat angles C4'-P-C4' energy: -11.103
flat angles P-C4'-P energy: -3.411
tors. eta vs tors. theta energy: -3.322
Dist. restrs. and SS energy: 17.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 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: 6
=====================================
Write number: 4
Temperature: 1.157143
Total energy: -122.098054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.098054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.798610 (E_RNA)
where:
Base-Base interactions energy: -59.810
where: short stacking energy: -41.984
Base-Backbone interact. energy: -0.390
local terms energy: -74.598461
where:
bonds (distance) C4'-P energy: -19.308
bonds (distance) P-C4' energy: -17.625
flat angles C4'-P-C4' energy: -18.517
flat angles P-C4'-P energy: -11.806
tors. eta vs tors. theta energy: -7.342
Dist. restrs. and SS energy: 12.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 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: 7
=====================================
Write number: 4
Temperature: 1.285714
Total energy: -115.717532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.717532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.642834 (E_RNA)
where:
Base-Base interactions energy: -81.984
where: short stacking energy: -25.236
Base-Backbone interact. energy: -0.111
local terms energy: -47.547924
where:
bonds (distance) C4'-P energy: -13.275
bonds (distance) P-C4' energy: -15.622
flat angles C4'-P-C4' energy: -15.791
flat angles P-C4'-P energy: -7.084
tors. eta vs tors. theta energy: 4.225
Dist. restrs. and SS energy: 13.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -118.344800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.344800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.215762 (E_RNA)
where:
Base-Base interactions energy: -82.202
where: short stacking energy: -16.254
Base-Backbone interact. energy: -1.903
local terms energy: -44.111281
where:
bonds (distance) C4'-P energy: -15.799
bonds (distance) P-C4' energy: -15.920
flat angles C4'-P-C4' energy: -6.066
flat angles P-C4'-P energy: -11.970
tors. eta vs tors. theta energy: 5.644
Dist. restrs. and SS energy: 9.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 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: 6
=====================================
Write number: 5
Temperature: 1.092857
Total energy: -141.082794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.082794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.123617 (E_RNA)
where:
Base-Base interactions energy: -93.788
where: short stacking energy: -50.779
Base-Backbone interact. energy: -0.442
local terms energy: -61.893690
where:
bonds (distance) C4'-P energy: -20.857
bonds (distance) P-C4' energy: -11.312
flat angles C4'-P-C4' energy: -11.254
flat angles P-C4'-P energy: -6.457
tors. eta vs tors. theta energy: -12.013
Dist. restrs. and SS energy: 15.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 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: 7
=====================================
Write number: 5
Temperature: 1.285714
Total energy: -139.858997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.858997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.240582 (E_RNA)
where:
Base-Base interactions energy: -90.209
where: short stacking energy: -37.221
Base-Backbone interact. energy: -3.537
local terms energy: -62.494508
where:
bonds (distance) C4'-P energy: -17.832
bonds (distance) P-C4' energy: -14.330
flat angles C4'-P-C4' energy: -14.395
flat angles P-C4'-P energy: -10.919
tors. eta vs tors. theta energy: -5.018
Dist. restrs. and SS energy: 16.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -126.193105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.193105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.047990 (E_RNA)
where:
Base-Base interactions energy: -80.115
where: short stacking energy: -33.558
Base-Backbone interact. energy: 0.898
local terms energy: -57.830335
where:
bonds (distance) C4'-P energy: -13.192
bonds (distance) P-C4' energy: -20.822
flat angles C4'-P-C4' energy: -9.673
flat angles P-C4'-P energy: -8.818
tors. eta vs tors. theta energy: -5.326
Dist. restrs. and SS energy: 10.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -250.860283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.860283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.773302 (E_RNA)
where:
Base-Base interactions energy: -167.542
where: short stacking energy: -57.296
Base-Backbone interact. energy: -0.764
local terms energy: -83.467092
where:
bonds (distance) C4'-P energy: -16.884
bonds (distance) P-C4' energy: -18.639
flat angles C4'-P-C4' energy: -20.256
flat angles P-C4'-P energy: -16.238
tors. eta vs tors. theta energy: -11.450
Dist. restrs. and SS energy: 0.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 6
Temperature: 0.964286
Total energy: -234.617688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.617688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.032488 (E_RNA)
where:
Base-Base interactions energy: -157.853
where: short stacking energy: -71.735
Base-Backbone interact. energy: 0.316
local terms energy: -86.494921
where:
bonds (distance) C4'-P energy: -20.026
bonds (distance) P-C4' energy: -20.380
flat angles C4'-P-C4' energy: -17.134
flat angles P-C4'-P energy: -11.339
tors. eta vs tors. theta energy: -17.616
Dist. restrs. and SS energy: 9.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 6
Temperature: 1.028571
Total energy: -185.530517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.530517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.284359 (E_RNA)
where:
Base-Base interactions energy: -115.924
where: short stacking energy: -46.363
Base-Backbone interact. energy: 0.081
local terms energy: -77.441472
where:
bonds (distance) C4'-P energy: -19.041
bonds (distance) P-C4' energy: -20.017
flat angles C4'-P-C4' energy: -21.856
flat angles P-C4'-P energy: -10.943
tors. eta vs tors. theta energy: -5.585
Dist. restrs. and SS energy: 7.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 6
Temperature: 1.092857
Total energy: -176.576549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.576549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.601699 (E_RNA)
where:
Base-Base interactions energy: -112.605
where: short stacking energy: -40.533
Base-Backbone interact. energy: -0.348
local terms energy: -72.648664
where:
bonds (distance) C4'-P energy: -17.419
bonds (distance) P-C4' energy: -20.156
flat angles C4'-P-C4' energy: -20.183
flat angles P-C4'-P energy: -9.815
tors. eta vs tors. theta energy: -5.075
Dist. restrs. and SS energy: 9.025 (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: 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: 8
=====================================
Write number: 6
Temperature: 1.285714
Total energy: -122.544904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.544904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.641546 (E_RNA)
where:
Base-Base interactions energy: -83.953
where: short stacking energy: -40.019
Base-Backbone interact. energy: -0.554
local terms energy: -46.134666
where:
bonds (distance) C4'-P energy: -8.780
bonds (distance) P-C4' energy: -8.884
flat angles C4'-P-C4' energy: -13.880
flat angles P-C4'-P energy: -5.657
tors. eta vs tors. theta energy: -8.933
Dist. restrs. and SS energy: 8.097 (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: 7
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -111.069187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.069187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.373929 (E_RNA)
where:
Base-Base interactions energy: -77.047
where: short stacking energy: -32.781
Base-Backbone interact. energy: -0.516
local terms energy: -49.810811
where:
bonds (distance) C4'-P energy: -11.092
bonds (distance) P-C4' energy: -15.877
flat angles C4'-P-C4' energy: -17.426
flat angles P-C4'-P energy: -4.659
tors. eta vs tors. theta energy: -0.757
Dist. restrs. and SS energy: 16.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -249.264147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.264147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.691843 (E_RNA)
where:
Base-Base interactions energy: -174.710
where: short stacking energy: -63.473
Base-Backbone interact. energy: 3.249
local terms energy: -79.231382
where:
bonds (distance) C4'-P energy: -19.140
bonds (distance) P-C4' energy: -16.315
flat angles C4'-P-C4' energy: -24.989
flat angles P-C4'-P energy: -11.803
tors. eta vs tors. theta energy: -6.984
Dist. restrs. and SS energy: 1.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 7
Temperature: 0.964286
Total energy: -242.846227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.846227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.297151 (E_RNA)
where:
Base-Base interactions energy: -162.902
where: short stacking energy: -71.969
Base-Backbone interact. energy: -0.978
local terms energy: -84.417780
where:
bonds (distance) C4'-P energy: -20.572
bonds (distance) P-C4' energy: -20.841
flat angles C4'-P-C4' energy: -18.222
flat angles P-C4'-P energy: -6.750
tors. eta vs tors. theta energy: -18.033
Dist. restrs. and SS energy: 5.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 7
Temperature: 1.028571
Total energy: -201.536625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.536625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.119268 (E_RNA)
where:
Base-Base interactions energy: -137.610
where: short stacking energy: -53.439
Base-Backbone interact. energy: -0.393
local terms energy: -75.115702
where:
bonds (distance) C4'-P energy: -21.070
bonds (distance) P-C4' energy: -19.094
flat angles C4'-P-C4' energy: -14.390
flat angles P-C4'-P energy: -13.143
tors. eta vs tors. theta energy: -7.419
Dist. restrs. and SS energy: 11.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 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: 6
=====================================
Write number: 7
Temperature: 1.157143
Total energy: -177.997079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.997079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.648997 (E_RNA)
where:
Base-Base interactions energy: -122.224
where: short stacking energy: -43.123
Base-Backbone interact. energy: -0.596
local terms energy: -64.828781
where:
bonds (distance) C4'-P energy: -11.756
bonds (distance) P-C4' energy: -23.450
flat angles C4'-P-C4' energy: -15.233
flat angles P-C4'-P energy: -12.489
tors. eta vs tors. theta energy: -1.902
Dist. restrs. and SS energy: 9.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 7
Temperature: 1.221429
Total energy: -126.022540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.022540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.193873 (E_RNA)
where:
Base-Base interactions energy: -71.054
where: short stacking energy: -33.824
Base-Backbone interact. energy: -0.134
local terms energy: -65.006207
where:
bonds (distance) C4'-P energy: -17.426
bonds (distance) P-C4' energy: -17.371
flat angles C4'-P-C4' energy: -14.961
flat angles P-C4'-P energy: -8.975
tors. eta vs tors. theta energy: -6.273
Dist. restrs. and SS energy: 10.171 (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: 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: 7
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -127.109729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.109729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.663847 (E_RNA)
where:
Base-Base interactions energy: -81.985
where: short stacking energy: -36.704
Base-Backbone interact. energy: -1.518
local terms energy: -52.160826
where:
bonds (distance) C4'-P energy: -15.634
bonds (distance) P-C4' energy: -14.205
flat angles C4'-P-C4' energy: -6.620
flat angles P-C4'-P energy: -9.876
tors. eta vs tors. theta energy: -5.825
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: 1, replica: 2
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -256.891702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.891702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.338838 (E_RNA)
where:
Base-Base interactions energy: -184.681
where: short stacking energy: -76.925
Base-Backbone interact. energy: 0.509
local terms energy: -76.167336
where:
bonds (distance) C4'-P energy: -21.408
bonds (distance) P-C4' energy: -16.039
flat angles C4'-P-C4' energy: -19.951
flat angles P-C4'-P energy: 0.564
tors. eta vs tors. theta energy: -19.332
Dist. restrs. and SS energy: 3.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 8
Temperature: 0.964286
Total energy: -242.881855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.881855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.704411 (E_RNA)
where:
Base-Base interactions energy: -167.359
where: short stacking energy: -58.169
Base-Backbone interact. energy: -0.902
local terms energy: -75.444014
where:
bonds (distance) C4'-P energy: -21.400
bonds (distance) P-C4' energy: -13.928
flat angles C4'-P-C4' energy: -19.712
flat angles P-C4'-P energy: -11.925
tors. eta vs tors. theta energy: -8.479
Dist. restrs. and SS energy: 0.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 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: 1
=====================================
Write number: 8
Temperature: 1.092857
Total energy: -184.720114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.720114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.424125 (E_RNA)
where:
Base-Base interactions energy: -133.824
where: short stacking energy: -48.506
Base-Backbone interact. energy: -0.676
local terms energy: -62.924280
where:
bonds (distance) C4'-P energy: -15.584
bonds (distance) P-C4' energy: -14.045
flat angles C4'-P-C4' energy: -13.702
flat angles P-C4'-P energy: -11.818
tors. eta vs tors. theta energy: -7.775
Dist. restrs. and SS energy: 12.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 8
Temperature: 1.157143
Total energy: -175.750366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.750366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.408488 (E_RNA)
where:
Base-Base interactions energy: -111.643
where: short stacking energy: -40.568
Base-Backbone interact. energy: -0.460
local terms energy: -68.305790
where:
bonds (distance) C4'-P energy: -20.343
bonds (distance) P-C4' energy: -19.915
flat angles C4'-P-C4' energy: -12.762
flat angles P-C4'-P energy: -9.286
tors. eta vs tors. theta energy: -5.999
Dist. restrs. and SS energy: 4.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 8
Temperature: 1.221429
Total energy: -138.564983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.564983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.260724 (E_RNA)
where:
Base-Base interactions energy: -90.751
where: short stacking energy: -45.738
Base-Backbone interact. energy: -0.357
local terms energy: -54.153464
where:
bonds (distance) C4'-P energy: -11.369
bonds (distance) P-C4' energy: -9.599
flat angles C4'-P-C4' energy: -15.668
flat angles P-C4'-P energy: -11.126
tors. eta vs tors. theta energy: -6.391
Dist. restrs. and SS energy: 6.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 8
Temperature: 1.285714
Total energy: -158.123057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.123057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.954121 (E_RNA)
where:
Base-Base interactions energy: -107.628
where: short stacking energy: -44.943
Base-Backbone interact. energy: 0.275
local terms energy: -57.601255
where:
bonds (distance) C4'-P energy: -13.897
bonds (distance) P-C4' energy: -18.276
flat angles C4'-P-C4' energy: -17.633
flat angles P-C4'-P energy: -1.617
tors. eta vs tors. theta energy: -6.178
Dist. restrs. and SS energy: 6.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -102.771460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.771460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.512366 (E_RNA)
where:
Base-Base interactions energy: -66.790
where: short stacking energy: -15.482
Base-Backbone interact. energy: -0.360
local terms energy: -41.362861
where:
bonds (distance) C4'-P energy: -18.576
bonds (distance) P-C4' energy: -16.322
flat angles C4'-P-C4' energy: -5.778
flat angles P-C4'-P energy: -7.843
tors. eta vs tors. theta energy: 7.156
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: 2
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -265.505950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.505950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.692735 (E_RNA)
where:
Base-Base interactions energy: -186.738
where: short stacking energy: -72.521
Base-Backbone interact. energy: 0.406
local terms energy: -83.360819
where:
bonds (distance) C4'-P energy: -21.354
bonds (distance) P-C4' energy: -15.862
flat angles C4'-P-C4' energy: -18.229
flat angles P-C4'-P energy: -7.334
tors. eta vs tors. theta energy: -20.582
Dist. restrs. and SS energy: 4.187 (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: 3
=====================================
Write number: 9
Temperature: 0.964286
Total energy: -230.167692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.167692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.334548 (E_RNA)
where:
Base-Base interactions energy: -160.709
where: short stacking energy: -62.474
Base-Backbone interact. energy: -1.237
local terms energy: -70.388636
where:
bonds (distance) C4'-P energy: -15.149
bonds (distance) P-C4' energy: -13.307
flat angles C4'-P-C4' energy: -19.058
flat angles P-C4'-P energy: -12.598
tors. eta vs tors. theta energy: -10.277
Dist. restrs. and SS energy: 2.167 (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: 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: 6
=====================================
Write number: 9
Temperature: 1.092857
Total energy: -217.315193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.315193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.689558 (E_RNA)
where:
Base-Base interactions energy: -141.377
where: short stacking energy: -57.855
Base-Backbone interact. energy: 2.577
local terms energy: -82.889571
where:
bonds (distance) C4'-P energy: -19.507
bonds (distance) P-C4' energy: -18.393
flat angles C4'-P-C4' energy: -19.340
flat angles P-C4'-P energy: -13.608
tors. eta vs tors. theta energy: -12.041
Dist. restrs. and SS energy: 4.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 9
Temperature: 1.157143
Total energy: -186.901394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.901394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.820702 (E_RNA)
where:
Base-Base interactions energy: -123.423
where: short stacking energy: -40.839
Base-Backbone interact. energy: -0.624
local terms energy: -71.773753
where:
bonds (distance) C4'-P energy: -18.111
bonds (distance) P-C4' energy: -20.996
flat angles C4'-P-C4' energy: -18.600
flat angles P-C4'-P energy: -10.285
tors. eta vs tors. theta energy: -3.782
Dist. restrs. and SS energy: 8.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 9
Temperature: 1.221429
Total energy: -180.095274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.095274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.899389 (E_RNA)
where:
Base-Base interactions energy: -119.881
where: short stacking energy: -51.138
Base-Backbone interact. energy: 1.057
local terms energy: -66.075436
where:
bonds (distance) C4'-P energy: -15.260
bonds (distance) P-C4' energy: -16.577
flat angles C4'-P-C4' energy: -13.938
flat angles P-C4'-P energy: -13.928
tors. eta vs tors. theta energy: -6.372
Dist. restrs. and SS energy: 4.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 9
Temperature: 1.285714
Total energy: -128.501243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.501243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.700163 (E_RNA)
where:
Base-Base interactions energy: -76.571
where: short stacking energy: -26.738
Base-Backbone interact. energy: -0.220
local terms energy: -55.909212
where:
bonds (distance) C4'-P energy: -13.364
bonds (distance) P-C4' energy: -14.489
flat angles C4'-P-C4' energy: -14.148
flat angles P-C4'-P energy: -11.794
tors. eta vs tors. theta energy: -2.114
Dist. restrs. and SS energy: 4.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -135.684939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.684939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.137061 (E_RNA)
where:
Base-Base interactions energy: -105.268
where: short stacking energy: -34.156
Base-Backbone interact. energy: -0.310
local terms energy: -33.558949
where:
bonds (distance) C4'-P energy: -12.272
bonds (distance) P-C4' energy: -13.359
flat angles C4'-P-C4' energy: -0.900
flat angles P-C4'-P energy: -7.572
tors. eta vs tors. theta energy: 0.544
Dist. restrs. and SS energy: 3.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -268.824491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.824491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.861507 (E_RNA)
where:
Base-Base interactions energy: -185.031
where: short stacking energy: -77.164
Base-Backbone interact. energy: -2.561
local terms energy: -85.269796
where:
bonds (distance) C4'-P energy: -20.953
bonds (distance) P-C4' energy: -21.158
flat angles C4'-P-C4' energy: -18.509
flat angles P-C4'-P energy: -8.345
tors. eta vs tors. theta energy: -16.306
Dist. restrs. and SS energy: 4.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 10
Temperature: 0.964286
Total energy: -225.112240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.112240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.757544 (E_RNA)
where:
Base-Base interactions energy: -159.109
where: short stacking energy: -55.605
Base-Backbone interact. energy: 1.186
local terms energy: -68.834524
where:
bonds (distance) C4'-P energy: -19.590
bonds (distance) P-C4' energy: -18.977
flat angles C4'-P-C4' energy: -14.282
flat angles P-C4'-P energy: -12.742
tors. eta vs tors. theta energy: -3.243
Dist. restrs. and SS energy: 1.645 (S_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: 10
Temperature: 1.028571
Total energy: -264.084466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.084466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.638590 (E_RNA)
where:
Base-Base interactions energy: -192.645
where: short stacking energy: -68.304
Base-Backbone interact. energy: 0.178
local terms energy: -76.171587
where:
bonds (distance) C4'-P energy: -13.297
bonds (distance) P-C4' energy: -21.686
flat angles C4'-P-C4' energy: -17.181
flat angles P-C4'-P energy: -13.468
tors. eta vs tors. theta energy: -10.540
Dist. restrs. and SS energy: 4.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 10
Temperature: 1.092857
Total energy: -212.574168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.574168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.312601 (E_RNA)
where:
Base-Base interactions energy: -144.709
where: short stacking energy: -44.924
Base-Backbone interact. energy: -0.386
local terms energy: -68.217636
where:
bonds (distance) C4'-P energy: -18.645
bonds (distance) P-C4' energy: -17.644
flat angles C4'-P-C4' energy: -14.277
flat angles P-C4'-P energy: -11.165
tors. eta vs tors. theta energy: -6.487
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 10
Temperature: 1.157143
Total energy: -177.176475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.176475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.073466 (E_RNA)
where:
Base-Base interactions energy: -110.674
where: short stacking energy: -49.297
Base-Backbone interact. energy: -0.418
local terms energy: -73.981387
where:
bonds (distance) C4'-P energy: -17.716
bonds (distance) P-C4' energy: -19.226
flat angles C4'-P-C4' energy: -16.613
flat angles P-C4'-P energy: -11.291
tors. eta vs tors. theta energy: -9.134
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: 6, replica: 1
=====================================
Write number: 10
Temperature: 1.221429
Total energy: -162.457048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.457048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.268680 (E_RNA)
where:
Base-Base interactions energy: -103.999
where: short stacking energy: -36.122
Base-Backbone interact. energy: -1.400
local terms energy: -64.869347
where:
bonds (distance) C4'-P energy: -18.578
bonds (distance) P-C4' energy: -18.983
flat angles C4'-P-C4' energy: -19.068
flat angles P-C4'-P energy: -8.166
tors. eta vs tors. theta energy: -0.074
Dist. restrs. and SS energy: 7.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 10
Temperature: 1.285714
Total energy: -171.516458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.516458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.794089 (E_RNA)
where:
Base-Base interactions energy: -104.627
where: short stacking energy: -55.942
Base-Backbone interact. energy: -0.551
local terms energy: -70.615499
where:
bonds (distance) C4'-P energy: -16.875
bonds (distance) P-C4' energy: -18.875
flat angles C4'-P-C4' energy: -13.226
flat angles P-C4'-P energy: -7.586
tors. eta vs tors. theta energy: -14.054
Dist. restrs. and SS energy: 4.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -124.416870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.416870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.941717 (E_RNA)
where:
Base-Base interactions energy: -79.084
where: short stacking energy: -41.741
Base-Backbone interact. energy: 0.786
local terms energy: -55.644066
where:
bonds (distance) C4'-P energy: -16.289
bonds (distance) P-C4' energy: -14.325
flat angles C4'-P-C4' energy: -12.514
flat angles P-C4'-P energy: -6.268
tors. eta vs tors. theta energy: -6.249
Dist. restrs. and SS energy: 9.525 (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: 2
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -264.990367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.990367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.307649 (E_RNA)
where:
Base-Base interactions energy: -185.979
where: short stacking energy: -61.146
Base-Backbone interact. energy: -1.070
local terms energy: -81.258946
where:
bonds (distance) C4'-P energy: -19.144
bonds (distance) P-C4' energy: -18.864
flat angles C4'-P-C4' energy: -15.009
flat angles P-C4'-P energy: -11.881
tors. eta vs tors. theta energy: -16.360
Dist. restrs. and SS energy: 3.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 11
Temperature: 0.964286
Total energy: -268.689847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.689847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.332814 (E_RNA)
where:
Base-Base interactions energy: -197.441
where: short stacking energy: -78.075
Base-Backbone interact. energy: 0.381
local terms energy: -81.272725
where:
bonds (distance) C4'-P energy: -17.468
bonds (distance) P-C4' energy: -19.555
flat angles C4'-P-C4' energy: -19.909
flat angles P-C4'-P energy: -11.440
tors. eta vs tors. theta energy: -12.901
Dist. restrs. and SS energy: 9.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 11
Temperature: 1.028571
Total energy: -232.916796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.916796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.981409 (E_RNA)
where:
Base-Base interactions energy: -158.902
where: short stacking energy: -59.843
Base-Backbone interact. energy: -1.348
local terms energy: -74.731251
where:
bonds (distance) C4'-P energy: -15.807
bonds (distance) P-C4' energy: -17.152
flat angles C4'-P-C4' energy: -17.835
flat angles P-C4'-P energy: -8.791
tors. eta vs tors. theta energy: -15.146
Dist. restrs. and SS energy: 2.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 11
Temperature: 1.092857
Total energy: -241.195248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.195248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.812662 (E_RNA)
where:
Base-Base interactions energy: -172.257
where: short stacking energy: -57.818
Base-Backbone interact. energy: 0.197
local terms energy: -69.752048
where:
bonds (distance) C4'-P energy: -16.883
bonds (distance) P-C4' energy: -21.668
flat angles C4'-P-C4' energy: -14.659
flat angles P-C4'-P energy: -11.284
tors. eta vs tors. theta energy: -5.257
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 11
Temperature: 1.157143
Total energy: -172.794114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.794114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.396141 (E_RNA)
where:
Base-Base interactions energy: -119.438
where: short stacking energy: -53.757
Base-Backbone interact. energy: -0.190
local terms energy: -58.768391
where:
bonds (distance) C4'-P energy: -12.022
bonds (distance) P-C4' energy: -14.529
flat angles C4'-P-C4' energy: -18.071
flat angles P-C4'-P energy: -7.674
tors. eta vs tors. theta energy: -6.471
Dist. restrs. and SS energy: 5.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 11
Temperature: 1.221429
Total energy: -159.414005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.414005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.096032 (E_RNA)
where:
Base-Base interactions energy: -115.442
where: short stacking energy: -40.875
Base-Backbone interact. energy: -1.334
local terms energy: -51.320037
where:
bonds (distance) C4'-P energy: -15.436
bonds (distance) P-C4' energy: -15.948
flat angles C4'-P-C4' energy: -13.610
flat angles P-C4'-P energy: -4.958
tors. eta vs tors. theta energy: -1.367
Dist. restrs. and SS energy: 8.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 11
Temperature: 1.285714
Total energy: -142.515700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.515700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.062585 (E_RNA)
where:
Base-Base interactions energy: -98.908
where: short stacking energy: -30.650
Base-Backbone interact. energy: -0.456
local terms energy: -56.698678
where:
bonds (distance) C4'-P energy: -14.605
bonds (distance) P-C4' energy: -21.786
flat angles C4'-P-C4' energy: -12.379
flat angles P-C4'-P energy: -7.131
tors. eta vs tors. theta energy: -0.797
Dist. restrs. and SS energy: 13.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -145.007998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.007998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.503219 (E_RNA)
where:
Base-Base interactions energy: -81.694
where: short stacking energy: -45.668
Base-Backbone interact. energy: -0.203
local terms energy: -71.606476
where:
bonds (distance) C4'-P energy: -18.731
bonds (distance) P-C4' energy: -21.214
flat angles C4'-P-C4' energy: -16.889
flat angles P-C4'-P energy: -5.581
tors. eta vs tors. theta energy: -9.192
Dist. restrs. and SS energy: 8.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -272.358916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.358916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.829209 (E_RNA)
where:
Base-Base interactions energy: -191.773
where: short stacking energy: -74.864
Base-Backbone interact. energy: 0.243
local terms energy: -86.299456
where:
bonds (distance) C4'-P energy: -14.685
bonds (distance) P-C4' energy: -21.532
flat angles C4'-P-C4' energy: -20.120
flat angles P-C4'-P energy: -14.354
tors. eta vs tors. theta energy: -15.608
Dist. restrs. and SS energy: 5.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 12
Temperature: 0.964286
Total energy: -253.289686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.289686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.422679 (E_RNA)
where:
Base-Base interactions energy: -180.351
where: short stacking energy: -59.309
Base-Backbone interact. energy: -0.650
local terms energy: -76.421487
where:
bonds (distance) C4'-P energy: -17.815
bonds (distance) P-C4' energy: -17.394
flat angles C4'-P-C4' energy: -19.170
flat angles P-C4'-P energy: -4.639
tors. eta vs tors. theta energy: -17.404
Dist. restrs. and SS energy: 4.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 12
Temperature: 1.028571
Total energy: -251.234053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.234053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.790674 (E_RNA)
where:
Base-Base interactions energy: -176.331
where: short stacking energy: -73.215
Base-Backbone interact. energy: -0.487
local terms energy: -75.973235
where:
bonds (distance) C4'-P energy: -19.247
bonds (distance) P-C4' energy: -16.086
flat angles C4'-P-C4' energy: -17.615
flat angles P-C4'-P energy: -12.047
tors. eta vs tors. theta energy: -10.978
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: 4, replica: 3
=====================================
Write number: 12
Temperature: 1.092857
Total energy: -224.605283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.605283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.475998 (E_RNA)
where:
Base-Base interactions energy: -152.551
where: short stacking energy: -57.400
Base-Backbone interact. energy: 0.956
local terms energy: -74.881166
where:
bonds (distance) C4'-P energy: -19.053
bonds (distance) P-C4' energy: -15.244
flat angles C4'-P-C4' energy: -21.111
flat angles P-C4'-P energy: -15.123
tors. eta vs tors. theta energy: -4.350
Dist. restrs. and SS energy: 1.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 12
Temperature: 1.157143
Total energy: -196.307518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.307518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.372120 (E_RNA)
where:
Base-Base interactions energy: -139.285
where: short stacking energy: -55.086
Base-Backbone interact. energy: -0.794
local terms energy: -57.293509
where:
bonds (distance) C4'-P energy: -13.029
bonds (distance) P-C4' energy: -12.651
flat angles C4'-P-C4' energy: -16.510
flat angles P-C4'-P energy: -9.017
tors. eta vs tors. theta energy: -6.087
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: 6, replica: 7
=====================================
Write number: 12
Temperature: 1.221429
Total energy: -222.276634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.276634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.685688 (E_RNA)
where:
Base-Base interactions energy: -153.629
where: short stacking energy: -56.214
Base-Backbone interact. energy: -0.449
local terms energy: -70.608271
where:
bonds (distance) C4'-P energy: -21.235
bonds (distance) P-C4' energy: -20.576
flat angles C4'-P-C4' energy: -9.984
flat angles P-C4'-P energy: -5.793
tors. eta vs tors. theta energy: -13.020
Dist. restrs. and SS energy: 2.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 12
Temperature: 1.285714
Total energy: -183.717032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.717032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.855219 (E_RNA)
where:
Base-Base interactions energy: -127.706
where: short stacking energy: -53.160
Base-Backbone interact. energy: -0.958
local terms energy: -62.191156
where:
bonds (distance) C4'-P energy: -15.224
bonds (distance) P-C4' energy: -20.198
flat angles C4'-P-C4' energy: -15.199
flat angles P-C4'-P energy: -3.657
tors. eta vs tors. theta energy: -7.914
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: 1
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -147.277149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.277149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.369995 (E_RNA)
where:
Base-Base interactions energy: -98.269
where: short stacking energy: -36.738
Base-Backbone interact. energy: -1.210
local terms energy: -58.891365
where:
bonds (distance) C4'-P energy: -16.669
bonds (distance) P-C4' energy: -17.310
flat angles C4'-P-C4' energy: -12.572
flat angles P-C4'-P energy: -7.743
tors. eta vs tors. theta energy: -4.598
Dist. restrs. and SS energy: 11.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -270.645998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.645998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.835012 (E_RNA)
where:
Base-Base interactions energy: -196.427
where: short stacking energy: -70.227
Base-Backbone interact. energy: -0.377
local terms energy: -78.031608
where:
bonds (distance) C4'-P energy: -18.967
bonds (distance) P-C4' energy: -15.137
flat angles C4'-P-C4' energy: -17.476
flat angles P-C4'-P energy: -12.639
tors. eta vs tors. theta energy: -13.814
Dist. restrs. and SS energy: 4.189 (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: 4
=====================================
Write number: 13
Temperature: 0.964286
Total energy: -254.054902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.054902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.072942 (E_RNA)
where:
Base-Base interactions energy: -187.071
where: short stacking energy: -70.146
Base-Backbone interact. energy: 0.193
local terms energy: -68.195303
where:
bonds (distance) C4'-P energy: -15.219
bonds (distance) P-C4' energy: -17.632
flat angles C4'-P-C4' energy: -14.700
flat angles P-C4'-P energy: -10.558
tors. eta vs tors. theta energy: -10.086
Dist. restrs. and SS energy: 1.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 13
Temperature: 1.028571
Total energy: -253.674432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.674432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.857534 (E_RNA)
where:
Base-Base interactions energy: -180.871
where: short stacking energy: -74.386
Base-Backbone interact. energy: -0.267
local terms energy: -75.718899
where:
bonds (distance) C4'-P energy: -15.667
bonds (distance) P-C4' energy: -14.242
flat angles C4'-P-C4' energy: -19.707
flat angles P-C4'-P energy: -8.948
tors. eta vs tors. theta energy: -17.154
Dist. restrs. and SS energy: 3.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 13
Temperature: 1.092857
Total energy: -229.411320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.411320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.381898 (E_RNA)
where:
Base-Base interactions energy: -167.641
where: short stacking energy: -54.505
Base-Backbone interact. energy: -0.175
local terms energy: -62.565515
where:
bonds (distance) C4'-P energy: -13.468
bonds (distance) P-C4' energy: -18.879
flat angles C4'-P-C4' energy: -16.952
flat angles P-C4'-P energy: -9.121
tors. eta vs tors. theta energy: -4.145
Dist. restrs. and SS energy: 0.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 13
Temperature: 1.157143
Total energy: -198.614859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.614859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.613709 (E_RNA)
where:
Base-Base interactions energy: -140.751
where: short stacking energy: -55.650
Base-Backbone interact. energy: -0.253
local terms energy: -58.609745
where:
bonds (distance) C4'-P energy: -12.457
bonds (distance) P-C4' energy: -18.484
flat angles C4'-P-C4' energy: -15.176
flat angles P-C4'-P energy: -5.466
tors. eta vs tors. theta energy: -7.028
Dist. restrs. and SS energy: 0.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 13
Temperature: 1.221429
Total energy: -196.929375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.929375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.326688 (E_RNA)
where:
Base-Base interactions energy: -133.944
where: short stacking energy: -44.714
Base-Backbone interact. energy: -1.248
local terms energy: -65.134284
where:
bonds (distance) C4'-P energy: -14.417
bonds (distance) P-C4' energy: -17.954
flat angles C4'-P-C4' energy: -13.064
flat angles P-C4'-P energy: -12.961
tors. eta vs tors. theta energy: -6.738
Dist. restrs. and SS energy: 3.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 13
Temperature: 1.285714
Total energy: -189.183391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.183391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.697472 (E_RNA)
where:
Base-Base interactions energy: -143.339
where: short stacking energy: -62.259
Base-Backbone interact. energy: 0.710
local terms energy: -47.068660
where:
bonds (distance) C4'-P energy: -8.967
bonds (distance) P-C4' energy: -17.741
flat angles C4'-P-C4' energy: -9.408
flat angles P-C4'-P energy: -1.436
tors. eta vs tors. theta energy: -9.517
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: 8, replica: 1
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -145.573523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.573523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.330879 (E_RNA)
where:
Base-Base interactions energy: -107.111
where: short stacking energy: -38.011
Base-Backbone interact. energy: 0.984
local terms energy: -53.204366
where:
bonds (distance) C4'-P energy: -12.105
bonds (distance) P-C4' energy: -13.317
flat angles C4'-P-C4' energy: -21.666
flat angles P-C4'-P energy: -3.461
tors. eta vs tors. theta energy: -2.655
Dist. restrs. and SS energy: 13.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -291.881143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.881143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.539446 (E_RNA)
where:
Base-Base interactions energy: -203.337
where: short stacking energy: -71.355
Base-Backbone interact. energy: -0.780
local terms energy: -90.422771
where:
bonds (distance) C4'-P energy: -23.003
bonds (distance) P-C4' energy: -19.394
flat angles C4'-P-C4' energy: -20.537
flat angles P-C4'-P energy: -15.257
tors. eta vs tors. theta energy: -12.232
Dist. restrs. and SS energy: 2.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 14
Temperature: 0.964286
Total energy: -248.337313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.337313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.302957 (E_RNA)
where:
Base-Base interactions energy: -175.593
where: short stacking energy: -62.149
Base-Backbone interact. energy: -0.137
local terms energy: -73.573247
where:
bonds (distance) C4'-P energy: -15.493
bonds (distance) P-C4' energy: -17.455
flat angles C4'-P-C4' energy: -18.718
flat angles P-C4'-P energy: -12.871
tors. eta vs tors. theta energy: -9.035
Dist. restrs. and SS energy: 0.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 14
Temperature: 1.028571
Total energy: -263.985111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.985111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.713721 (E_RNA)
where:
Base-Base interactions energy: -182.991
where: short stacking energy: -66.494
Base-Backbone interact. energy: -0.354
local terms energy: -83.369229
where:
bonds (distance) C4'-P energy: -15.986
bonds (distance) P-C4' energy: -21.262
flat angles C4'-P-C4' energy: -16.258
flat angles P-C4'-P energy: -11.978
tors. eta vs tors. theta energy: -17.886
Dist. restrs. and SS energy: 2.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 14
Temperature: 1.092857
Total energy: -212.668782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.668782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.670452 (E_RNA)
where:
Base-Base interactions energy: -149.474
where: short stacking energy: -52.226
Base-Backbone interact. energy: -0.581
local terms energy: -63.615774
where:
bonds (distance) C4'-P energy: -16.913
bonds (distance) P-C4' energy: -14.035
flat angles C4'-P-C4' energy: -17.207
flat angles P-C4'-P energy: -10.925
tors. eta vs tors. theta energy: -4.536
Dist. restrs. and SS energy: 1.002 (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: 14
Temperature: 1.157143
Total energy: -218.016645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.016645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.234441 (E_RNA)
where:
Base-Base interactions energy: -156.341
where: short stacking energy: -56.537
Base-Backbone interact. energy: -0.464
local terms energy: -64.429523
where:
bonds (distance) C4'-P energy: -15.795
bonds (distance) P-C4' energy: -17.595
flat angles C4'-P-C4' energy: -11.520
flat angles P-C4'-P energy: -8.944
tors. eta vs tors. theta energy: -10.576
Dist. restrs. and SS energy: 3.218 (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: 5
=====================================
Write number: 14
Temperature: 1.221429
Total energy: -172.423827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.423827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.734702 (E_RNA)
where:
Base-Base interactions energy: -129.386
where: short stacking energy: -50.342
Base-Backbone interact. energy: 0.982
local terms energy: -51.331521
where:
bonds (distance) C4'-P energy: -17.540
bonds (distance) P-C4' energy: -16.457
flat angles C4'-P-C4' energy: -11.209
flat angles P-C4'-P energy: -4.724
tors. eta vs tors. theta energy: -1.401
Dist. restrs. and SS energy: 7.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 14
Temperature: 1.285714
Total energy: -183.156015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.156015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.730610 (E_RNA)
where:
Base-Base interactions energy: -126.119
where: short stacking energy: -53.127
Base-Backbone interact. energy: -0.116
local terms energy: -66.495029
where:
bonds (distance) C4'-P energy: -16.239
bonds (distance) P-C4' energy: -17.858
flat angles C4'-P-C4' energy: -12.926
flat angles P-C4'-P energy: -13.920
tors. eta vs tors. theta energy: -5.552
Dist. restrs. and SS energy: 9.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -127.635986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.635986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.305437 (E_RNA)
where:
Base-Base interactions energy: -88.696
where: short stacking energy: -25.679
Base-Backbone interact. energy: 0.241
local terms energy: -53.850532
where:
bonds (distance) C4'-P energy: -17.124
bonds (distance) P-C4' energy: -16.854
flat angles C4'-P-C4' energy: -18.194
flat angles P-C4'-P energy: -6.237
tors. eta vs tors. theta energy: 4.558
Dist. restrs. and SS energy: 14.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -296.830347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.830347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.486794 (E_RNA)
where:
Base-Base interactions energy: -215.376
where: short stacking energy: -80.459
Base-Backbone interact. energy: -0.694
local terms energy: -89.416755
where:
bonds (distance) C4'-P energy: -21.922
bonds (distance) P-C4' energy: -17.704
flat angles C4'-P-C4' energy: -19.945
flat angles P-C4'-P energy: -14.483
tors. eta vs tors. theta energy: -15.363
Dist. restrs. and SS energy: 8.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 15
Temperature: 0.964286
Total energy: -272.104526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.104526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.725807 (E_RNA)
where:
Base-Base interactions energy: -180.611
where: short stacking energy: -74.046
Base-Backbone interact. energy: -0.934
local terms energy: -94.181348
where:
bonds (distance) C4'-P energy: -20.167
bonds (distance) P-C4' energy: -21.595
flat angles C4'-P-C4' energy: -20.271
flat angles P-C4'-P energy: -14.257
tors. eta vs tors. theta energy: -17.891
Dist. restrs. and SS energy: 3.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 15
Temperature: 1.028571
Total energy: -243.178499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.178499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.243601 (E_RNA)
where:
Base-Base interactions energy: -171.176
where: short stacking energy: -57.811
Base-Backbone interact. energy: -0.375
local terms energy: -72.691962
where:
bonds (distance) C4'-P energy: -17.832
bonds (distance) P-C4' energy: -16.477
flat angles C4'-P-C4' energy: -15.492
flat angles P-C4'-P energy: -15.183
tors. eta vs tors. theta energy: -7.709
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: 4, replica: 7
=====================================
Write number: 15
Temperature: 1.092857
Total energy: -207.152870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.152870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.860012 (E_RNA)
where:
Base-Base interactions energy: -145.803
where: short stacking energy: -50.723
Base-Backbone interact. energy: -0.145
local terms energy: -64.912284
where:
bonds (distance) C4'-P energy: -15.445
bonds (distance) P-C4' energy: -17.045
flat angles C4'-P-C4' energy: -14.473
flat angles P-C4'-P energy: -5.480
tors. eta vs tors. theta energy: -12.470
Dist. restrs. and SS energy: 3.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 15
Temperature: 1.157143
Total energy: -203.439958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.439958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.039786 (E_RNA)
where:
Base-Base interactions energy: -145.098
where: short stacking energy: -47.445
Base-Backbone interact. energy: 1.237
local terms energy: -62.178853
where:
bonds (distance) C4'-P energy: -21.594
bonds (distance) P-C4' energy: -15.226
flat angles C4'-P-C4' energy: -11.664
flat angles P-C4'-P energy: -7.331
tors. eta vs tors. theta energy: -6.363
Dist. restrs. and SS energy: 2.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 15
Temperature: 1.221429
Total energy: -225.081561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.081561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.493970 (E_RNA)
where:
Base-Base interactions energy: -165.731
where: short stacking energy: -60.323
Base-Backbone interact. energy: -0.244
local terms energy: -59.518661
where:
bonds (distance) C4'-P energy: -16.143
bonds (distance) P-C4' energy: -13.062
flat angles C4'-P-C4' energy: -11.677
flat angles P-C4'-P energy: -7.002
tors. eta vs tors. theta energy: -11.635
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 15
Temperature: 1.285714
Total energy: -158.090992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.090992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.859785 (E_RNA)
where:
Base-Base interactions energy: -105.225
where: short stacking energy: -38.847
Base-Backbone interact. energy: -0.693
local terms energy: -55.942553
where:
bonds (distance) C4'-P energy: -14.269
bonds (distance) P-C4' energy: -15.210
flat angles C4'-P-C4' energy: -14.389
flat angles P-C4'-P energy: -12.434
tors. eta vs tors. theta energy: 0.360
Dist. restrs. and SS energy: 3.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -126.961763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.961763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.417088 (E_RNA)
where:
Base-Base interactions energy: -83.714
where: short stacking energy: -35.529
Base-Backbone interact. energy: -0.092
local terms energy: -53.610909
where:
bonds (distance) C4'-P energy: -17.426
bonds (distance) P-C4' energy: -17.709
flat angles C4'-P-C4' energy: -8.853
flat angles P-C4'-P energy: -4.727
tors. eta vs tors. theta energy: -4.897
Dist. restrs. and SS energy: 10.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -297.827479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.827479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.419419 (E_RNA)
where:
Base-Base interactions energy: -213.090
where: short stacking energy: -84.355
Base-Backbone interact. energy: -0.186
local terms energy: -93.143176
where:
bonds (distance) C4'-P energy: -17.248
bonds (distance) P-C4' energy: -20.050
flat angles C4'-P-C4' energy: -22.027
flat angles P-C4'-P energy: -18.681
tors. eta vs tors. theta energy: -15.137
Dist. restrs. and SS energy: 8.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 16
Temperature: 0.964286
Total energy: -299.342507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.342507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.708436 (E_RNA)
where:
Base-Base interactions energy: -213.428
where: short stacking energy: -77.154
Base-Backbone interact. energy: -0.555
local terms energy: -85.725628
where:
bonds (distance) C4'-P energy: -17.746
bonds (distance) P-C4' energy: -16.903
flat angles C4'-P-C4' energy: -17.246
flat angles P-C4'-P energy: -12.997
tors. eta vs tors. theta energy: -20.833
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 16
Temperature: 1.028571
Total energy: -241.102527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.102527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.461335 (E_RNA)
where:
Base-Base interactions energy: -169.424
where: short stacking energy: -63.265
Base-Backbone interact. energy: -0.090
local terms energy: -73.947198
where:
bonds (distance) C4'-P energy: -20.315
bonds (distance) P-C4' energy: -16.335
flat angles C4'-P-C4' energy: -14.952
flat angles P-C4'-P energy: -13.853
tors. eta vs tors. theta energy: -8.492
Dist. restrs. and SS energy: 2.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 16
Temperature: 1.092857
Total energy: -217.266779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.266779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.833606 (E_RNA)
where:
Base-Base interactions energy: -146.249
where: short stacking energy: -49.291
Base-Backbone interact. energy: 3.597
local terms energy: -79.182257
where:
bonds (distance) C4'-P energy: -17.634
bonds (distance) P-C4' energy: -21.250
flat angles C4'-P-C4' energy: -10.448
flat angles P-C4'-P energy: -14.116
tors. eta vs tors. theta energy: -15.735
Dist. restrs. and SS energy: 4.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 16
Temperature: 1.157143
Total energy: -234.575202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.575202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.703561 (E_RNA)
where:
Base-Base interactions energy: -168.715
where: short stacking energy: -69.956
Base-Backbone interact. energy: -0.655
local terms energy: -70.333640
where:
bonds (distance) C4'-P energy: -16.466
bonds (distance) P-C4' energy: -16.683
flat angles C4'-P-C4' energy: -14.872
flat angles P-C4'-P energy: -14.060
tors. eta vs tors. theta energy: -8.252
Dist. restrs. and SS energy: 5.128 (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: 3
=====================================
Write number: 16
Temperature: 1.221429
Total energy: -208.057372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.057372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.962703 (E_RNA)
where:
Base-Base interactions energy: -141.543
where: short stacking energy: -40.127
Base-Backbone interact. energy: 0.212
local terms energy: -67.631646
where:
bonds (distance) C4'-P energy: -16.260
bonds (distance) P-C4' energy: -21.088
flat angles C4'-P-C4' energy: -16.149
flat angles P-C4'-P energy: -4.677
tors. eta vs tors. theta energy: -9.457
Dist. restrs. and SS energy: 0.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 16
Temperature: 1.285714
Total energy: -163.017482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.017482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.046351 (E_RNA)
where:
Base-Base interactions energy: -111.144
where: short stacking energy: -47.038
Base-Backbone interact. energy: -0.605
local terms energy: -58.297393
where:
bonds (distance) C4'-P energy: -17.365
bonds (distance) P-C4' energy: -12.391
flat angles C4'-P-C4' energy: -17.508
flat angles P-C4'-P energy: -9.795
tors. eta vs tors. theta energy: -1.238
Dist. restrs. and SS energy: 7.029 (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: 1
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -170.698620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.698620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.627930 (E_RNA)
where:
Base-Base interactions energy: -121.337
where: short stacking energy: -42.687
Base-Backbone interact. energy: -0.294
local terms energy: -58.996074
where:
bonds (distance) C4'-P energy: -17.154
bonds (distance) P-C4' energy: -19.485
flat angles C4'-P-C4' energy: -9.623
flat angles P-C4'-P energy: -7.965
tors. eta vs tors. theta energy: -4.770
Dist. restrs. and SS energy: 9.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -296.276672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.276672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.163673 (E_RNA)
where:
Base-Base interactions energy: -218.167
where: short stacking energy: -80.587
Base-Backbone interact. energy: -0.825
local terms energy: -86.172059
where:
bonds (distance) C4'-P energy: -20.626
bonds (distance) P-C4' energy: -13.047
flat angles C4'-P-C4' energy: -24.304
flat angles P-C4'-P energy: -15.376
tors. eta vs tors. theta energy: -12.819
Dist. restrs. and SS energy: 8.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 17
Temperature: 0.964286
Total energy: -295.564564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.564564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.509688 (E_RNA)
where:
Base-Base interactions energy: -215.415
where: short stacking energy: -79.971
Base-Backbone interact. energy: -0.286
local terms energy: -82.809133
where:
bonds (distance) C4'-P energy: -19.574
bonds (distance) P-C4' energy: -19.103
flat angles C4'-P-C4' energy: -17.121
flat angles P-C4'-P energy: -10.838
tors. eta vs tors. theta energy: -16.174
Dist. restrs. and SS energy: 2.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 17
Temperature: 1.028571
Total energy: -235.389607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.389607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.643467 (E_RNA)
where:
Base-Base interactions energy: -170.855
where: short stacking energy: -67.739
Base-Backbone interact. energy: 0.863
local terms energy: -67.651249
where:
bonds (distance) C4'-P energy: -17.161
bonds (distance) P-C4' energy: -10.701
flat angles C4'-P-C4' energy: -12.135
flat angles P-C4'-P energy: -13.594
tors. eta vs tors. theta energy: -14.061
Dist. restrs. and SS energy: 2.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 17
Temperature: 1.092857
Total energy: -260.880760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.880760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.697952 (E_RNA)
where:
Base-Base interactions energy: -187.663
where: short stacking energy: -64.688
Base-Backbone interact. energy: -0.342
local terms energy: -77.693546
where:
bonds (distance) C4'-P energy: -18.305
bonds (distance) P-C4' energy: -20.725
flat angles C4'-P-C4' energy: -13.306
flat angles P-C4'-P energy: -16.746
tors. eta vs tors. theta energy: -8.611
Dist. restrs. and SS energy: 4.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 17
Temperature: 1.157143
Total energy: -189.837625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.837625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.255788 (E_RNA)
where:
Base-Base interactions energy: -139.337
where: short stacking energy: -59.983
Base-Backbone interact. energy: -0.616
local terms energy: -59.302397
where:
bonds (distance) C4'-P energy: -8.543
bonds (distance) P-C4' energy: -17.667
flat angles C4'-P-C4' energy: -10.815
flat angles P-C4'-P energy: -7.712
tors. eta vs tors. theta energy: -14.565
Dist. restrs. and SS energy: 9.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 17
Temperature: 1.221429
Total energy: -228.258922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.258922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.236265 (E_RNA)
where:
Base-Base interactions energy: -155.121
where: short stacking energy: -56.690
Base-Backbone interact. energy: -1.319
local terms energy: -78.796000
where:
bonds (distance) C4'-P energy: -18.322
bonds (distance) P-C4' energy: -24.224
flat angles C4'-P-C4' energy: -17.055
flat angles P-C4'-P energy: -11.399
tors. eta vs tors. theta energy: -7.796
Dist. restrs. and SS energy: 6.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 17
Temperature: 1.285714
Total energy: -177.124553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.124553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.468040 (E_RNA)
where:
Base-Base interactions energy: -123.062
where: short stacking energy: -41.133
Base-Backbone interact. energy: -0.711
local terms energy: -54.695443
where:
bonds (distance) C4'-P energy: -16.136
bonds (distance) P-C4' energy: -3.891
flat angles C4'-P-C4' energy: -18.912
flat angles P-C4'-P energy: -14.056
tors. eta vs tors. theta energy: -1.701
Dist. restrs. and SS energy: 1.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -112.224191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.224191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.898306 (E_RNA)
where:
Base-Base interactions energy: -87.678
where: short stacking energy: -27.122
Base-Backbone interact. energy: 2.138
local terms energy: -31.358937
where:
bonds (distance) C4'-P energy: -14.463
bonds (distance) P-C4' energy: -11.834
flat angles C4'-P-C4' energy: -11.842
flat angles P-C4'-P energy: 0.001
tors. eta vs tors. theta energy: 6.778
Dist. restrs. and SS energy: 4.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -294.427832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.427832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.111289 (E_RNA)
where:
Base-Base interactions energy: -214.980
where: short stacking energy: -77.083
Base-Backbone interact. energy: -1.827
local terms energy: -82.303544
where:
bonds (distance) C4'-P energy: -20.259
bonds (distance) P-C4' energy: -19.213
flat angles C4'-P-C4' energy: -16.310
flat angles P-C4'-P energy: -12.491
tors. eta vs tors. theta energy: -14.031
Dist. restrs. and SS energy: 4.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 18
Temperature: 0.964286
Total energy: -278.867849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.867849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.776746 (E_RNA)
where:
Base-Base interactions energy: -199.108
where: short stacking energy: -72.904
Base-Backbone interact. energy: -0.256
local terms energy: -80.412782
where:
bonds (distance) C4'-P energy: -17.365
bonds (distance) P-C4' energy: -20.032
flat angles C4'-P-C4' energy: -13.530
flat angles P-C4'-P energy: -12.091
tors. eta vs tors. theta energy: -17.395
Dist. restrs. and SS energy: 0.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 18
Temperature: 1.028571
Total energy: -265.751284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.751284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.504723 (E_RNA)
where:
Base-Base interactions energy: -182.781
where: short stacking energy: -69.217
Base-Backbone interact. energy: -0.740
local terms energy: -82.983588
where:
bonds (distance) C4'-P energy: -17.470
bonds (distance) P-C4' energy: -20.028
flat angles C4'-P-C4' energy: -21.843
flat angles P-C4'-P energy: -11.573
tors. eta vs tors. theta energy: -12.069
Dist. restrs. and SS energy: 0.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 18
Temperature: 1.092857
Total energy: -256.179886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.179886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.861749 (E_RNA)
where:
Base-Base interactions energy: -179.519
where: short stacking energy: -78.318
Base-Backbone interact. energy: -0.039
local terms energy: -78.303397
where:
bonds (distance) C4'-P energy: -18.097
bonds (distance) P-C4' energy: -15.723
flat angles C4'-P-C4' energy: -15.518
flat angles P-C4'-P energy: -12.690
tors. eta vs tors. theta energy: -16.275
Dist. restrs. and SS energy: 1.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 18
Temperature: 1.157143
Total energy: -214.365820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.365820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.268492 (E_RNA)
where:
Base-Base interactions energy: -150.354
where: short stacking energy: -56.991
Base-Backbone interact. energy: 0.836
local terms energy: -69.750474
where:
bonds (distance) C4'-P energy: -15.078
bonds (distance) P-C4' energy: -17.453
flat angles C4'-P-C4' energy: -18.845
flat angles P-C4'-P energy: -12.286
tors. eta vs tors. theta energy: -6.088
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: 6, replica: 7
=====================================
Write number: 18
Temperature: 1.221429
Total energy: -196.792574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.792574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.393861 (E_RNA)
where:
Base-Base interactions energy: -147.456
where: short stacking energy: -51.780
Base-Backbone interact. energy: 0.394
local terms energy: -54.331879
where:
bonds (distance) C4'-P energy: -11.965
bonds (distance) P-C4' energy: -20.518
flat angles C4'-P-C4' energy: -8.224
flat angles P-C4'-P energy: -3.663
tors. eta vs tors. theta energy: -9.962
Dist. restrs. and SS energy: 4.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 18
Temperature: 1.285714
Total energy: -135.774628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.774628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.884281 (E_RNA)
where:
Base-Base interactions energy: -81.871
where: short stacking energy: -29.377
Base-Backbone interact. energy: -0.772
local terms energy: -62.241483
where:
bonds (distance) C4'-P energy: -18.562
bonds (distance) P-C4' energy: -15.813
flat angles C4'-P-C4' energy: -13.889
flat angles P-C4'-P energy: -10.789
tors. eta vs tors. theta energy: -3.188
Dist. restrs. and SS energy: 9.110 (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: 5
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -177.726765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.726765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.267129 (E_RNA)
where:
Base-Base interactions energy: -127.623
where: short stacking energy: -49.230
Base-Backbone interact. energy: 0.424
local terms energy: -56.067332
where:
bonds (distance) C4'-P energy: -6.801
bonds (distance) P-C4' energy: -20.467
flat angles C4'-P-C4' energy: -9.066
flat angles P-C4'-P energy: -13.871
tors. eta vs tors. theta energy: -5.863
Dist. restrs. and SS energy: 5.540 (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: 6
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -302.928870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.928870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.361539 (E_RNA)
where:
Base-Base interactions energy: -219.342
where: short stacking energy: -85.121
Base-Backbone interact. energy: -1.337
local terms energy: -87.682009
where:
bonds (distance) C4'-P energy: -18.777
bonds (distance) P-C4' energy: -20.369
flat angles C4'-P-C4' energy: -19.958
flat angles P-C4'-P energy: -12.985
tors. eta vs tors. theta energy: -15.593
Dist. restrs. and SS energy: 5.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 19
Temperature: 0.964286
Total energy: -281.430445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.430445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.124886 (E_RNA)
where:
Base-Base interactions energy: -197.146
where: short stacking energy: -77.486
Base-Backbone interact. energy: 0.564
local terms energy: -85.542963
where:
bonds (distance) C4'-P energy: -22.783
bonds (distance) P-C4' energy: -19.685
flat angles C4'-P-C4' energy: -18.128
flat angles P-C4'-P energy: -11.479
tors. eta vs tors. theta energy: -13.468
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 19
Temperature: 1.028571
Total energy: -291.763487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.763487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.681903 (E_RNA)
where:
Base-Base interactions energy: -205.753
where: short stacking energy: -78.104
Base-Backbone interact. energy: 0.140
local terms energy: -88.068692
where:
bonds (distance) C4'-P energy: -16.418
bonds (distance) P-C4' energy: -19.857
flat angles C4'-P-C4' energy: -19.581
flat angles P-C4'-P energy: -13.157
tors. eta vs tors. theta energy: -19.056
Dist. restrs. and SS energy: 1.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 19
Temperature: 1.092857
Total energy: -249.036021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.036021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.702962 (E_RNA)
where:
Base-Base interactions energy: -178.522
where: short stacking energy: -74.583
Base-Backbone interact. energy: 0.113
local terms energy: -72.294738
where:
bonds (distance) C4'-P energy: -16.043
bonds (distance) P-C4' energy: -16.774
flat angles C4'-P-C4' energy: -13.729
flat angles P-C4'-P energy: -8.137
tors. eta vs tors. theta energy: -17.612
Dist. restrs. and SS energy: 1.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 19
Temperature: 1.157143
Total energy: -214.141506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.141506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.943901 (E_RNA)
where:
Base-Base interactions energy: -161.087
where: short stacking energy: -55.879
Base-Backbone interact. energy: 0.422
local terms energy: -57.278745
where:
bonds (distance) C4'-P energy: -17.339
bonds (distance) P-C4' energy: -14.709
flat angles C4'-P-C4' energy: -17.010
flat angles P-C4'-P energy: -0.565
tors. eta vs tors. theta energy: -7.656
Dist. restrs. and SS energy: 3.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 19
Temperature: 1.221429
Total energy: -192.746718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.746718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.536411 (E_RNA)
where:
Base-Base interactions energy: -137.035
where: short stacking energy: -56.607
Base-Backbone interact. energy: -0.788
local terms energy: -62.713582
where:
bonds (distance) C4'-P energy: -16.198
bonds (distance) P-C4' energy: -21.065
flat angles C4'-P-C4' energy: -17.352
flat angles P-C4'-P energy: 2.876
tors. eta vs tors. theta energy: -10.975
Dist. restrs. and SS energy: 7.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 19
Temperature: 1.285714
Total energy: -146.533083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.533083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.835237 (E_RNA)
where:
Base-Base interactions energy: -94.919
where: short stacking energy: -38.030
Base-Backbone interact. energy: -0.553
local terms energy: -63.363066
where:
bonds (distance) C4'-P energy: -13.298
bonds (distance) P-C4' energy: -19.260
flat angles C4'-P-C4' energy: -15.437
flat angles P-C4'-P energy: -7.021
tors. eta vs tors. theta energy: -8.347
Dist. restrs. and SS energy: 12.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -166.826402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.826402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.910123 (E_RNA)
where:
Base-Base interactions energy: -120.878
where: short stacking energy: -42.393
Base-Backbone interact. energy: -0.664
local terms energy: -46.368480
where:
bonds (distance) C4'-P energy: -12.387
bonds (distance) P-C4' energy: -17.612
flat angles C4'-P-C4' energy: -9.590
flat angles P-C4'-P energy: -10.436
tors. eta vs tors. theta energy: 3.656
Dist. restrs. and SS energy: 1.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -296.956311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.956311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.146385 (E_RNA)
where:
Base-Base interactions energy: -214.858
where: short stacking energy: -79.687
Base-Backbone interact. energy: -0.744
local terms energy: -87.544647
where:
bonds (distance) C4'-P energy: -16.146
bonds (distance) P-C4' energy: -17.899
flat angles C4'-P-C4' energy: -20.148
flat angles P-C4'-P energy: -16.242
tors. eta vs tors. theta energy: -17.109
Dist. restrs. and SS energy: 6.190 (S_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: 20
Temperature: 0.964286
Total energy: -260.030614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.030614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.902155 (E_RNA)
where:
Base-Base interactions energy: -186.837
where: short stacking energy: -68.272
Base-Backbone interact. energy: 4.091
local terms energy: -78.156169
where:
bonds (distance) C4'-P energy: -16.512
bonds (distance) P-C4' energy: -19.255
flat angles C4'-P-C4' energy: -15.869
flat angles P-C4'-P energy: -15.501
tors. eta vs tors. theta energy: -11.019
Dist. restrs. and SS energy: 0.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 20
Temperature: 1.028571
Total energy: -292.631183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.631183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.964006 (E_RNA)
where:
Base-Base interactions energy: -208.773
where: short stacking energy: -81.521
Base-Backbone interact. energy: -0.282
local terms energy: -87.909056
where:
bonds (distance) C4'-P energy: -19.094
bonds (distance) P-C4' energy: -15.968
flat angles C4'-P-C4' energy: -18.749
flat angles P-C4'-P energy: -12.907
tors. eta vs tors. theta energy: -21.191
Dist. restrs. and SS energy: 4.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 20
Temperature: 1.092857
Total energy: -241.514252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.514252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.551696 (E_RNA)
where:
Base-Base interactions energy: -167.463
where: short stacking energy: -65.554
Base-Backbone interact. energy: 0.848
local terms energy: -75.936419
where:
bonds (distance) C4'-P energy: -21.240
bonds (distance) P-C4' energy: -14.192
flat angles C4'-P-C4' energy: -19.393
flat angles P-C4'-P energy: -7.579
tors. eta vs tors. theta energy: -13.533
Dist. restrs. and SS energy: 1.037 (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: 20
Temperature: 1.157143
Total energy: -203.233590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.233590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.060862 (E_RNA)
where:
Base-Base interactions energy: -129.235
where: short stacking energy: -50.924
Base-Backbone interact. energy: -2.210
local terms energy: -79.616459
where:
bonds (distance) C4'-P energy: -13.819
bonds (distance) P-C4' energy: -21.355
flat angles C4'-P-C4' energy: -17.862
flat angles P-C4'-P energy: -11.648
tors. eta vs tors. theta energy: -14.933
Dist. restrs. and SS energy: 7.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 20
Temperature: 1.221429
Total energy: -207.981688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.981688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.376995 (E_RNA)
where:
Base-Base interactions energy: -151.334
where: short stacking energy: -51.907
Base-Backbone interact. energy: 0.741
local terms energy: -57.784340
where:
bonds (distance) C4'-P energy: -13.214
bonds (distance) P-C4' energy: -9.485
flat angles C4'-P-C4' energy: -14.542
flat angles P-C4'-P energy: -12.098
tors. eta vs tors. theta energy: -8.446
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: 7, replica: 5
=====================================
Write number: 20
Temperature: 1.285714
Total energy: -189.403289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.403289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.244628 (E_RNA)
where:
Base-Base interactions energy: -132.160
where: short stacking energy: -55.861
Base-Backbone interact. energy: -0.274
local terms energy: -59.810631
where:
bonds (distance) C4'-P energy: -16.216
bonds (distance) P-C4' energy: -18.315
flat angles C4'-P-C4' energy: -9.905
flat angles P-C4'-P energy: -7.848
tors. eta vs tors. theta energy: -7.525
Dist. restrs. and SS energy: 2.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -140.466531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.466531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.995324 (E_RNA)
where:
Base-Base interactions energy: -83.487
where: short stacking energy: -37.862
Base-Backbone interact. energy: -0.587
local terms energy: -64.921415
where:
bonds (distance) C4'-P energy: -14.487
bonds (distance) P-C4' energy: -15.384
flat angles C4'-P-C4' energy: -16.898
flat angles P-C4'-P energy: -11.914
tors. eta vs tors. theta energy: -6.238
Dist. restrs. and SS energy: 8.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -296.973895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.973895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.025608 (E_RNA)
where:
Base-Base interactions energy: -217.319
where: short stacking energy: -82.257
Base-Backbone interact. energy: 0.325
local terms energy: -87.031372
where:
bonds (distance) C4'-P energy: -20.722
bonds (distance) P-C4' energy: -19.470
flat angles C4'-P-C4' energy: -17.924
flat angles P-C4'-P energy: -13.223
tors. eta vs tors. theta energy: -15.692
Dist. restrs. and SS energy: 7.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 21
Temperature: 0.964286
Total energy: -254.942180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.942180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.575417 (E_RNA)
where:
Base-Base interactions energy: -174.848
where: short stacking energy: -60.001
Base-Backbone interact. energy: -0.349
local terms energy: -80.378927
where:
bonds (distance) C4'-P energy: -18.648
bonds (distance) P-C4' energy: -20.760
flat angles C4'-P-C4' energy: -18.831
flat angles P-C4'-P energy: -15.591
tors. eta vs tors. theta energy: -6.549
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 21
Temperature: 1.028571
Total energy: -291.085104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.085104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.613195 (E_RNA)
where:
Base-Base interactions energy: -203.540
where: short stacking energy: -73.666
Base-Backbone interact. energy: -0.339
local terms energy: -90.734269
where:
bonds (distance) C4'-P energy: -19.008
bonds (distance) P-C4' energy: -22.122
flat angles C4'-P-C4' energy: -18.593
flat angles P-C4'-P energy: -13.258
tors. eta vs tors. theta energy: -17.754
Dist. restrs. and SS energy: 3.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 21
Temperature: 1.092857
Total energy: -227.140314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.140314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.814355 (E_RNA)
where:
Base-Base interactions energy: -162.458
where: short stacking energy: -67.484
Base-Backbone interact. energy: -0.529
local terms energy: -70.827560
where:
bonds (distance) C4'-P energy: -14.268
bonds (distance) P-C4' energy: -20.802
flat angles C4'-P-C4' energy: -8.264
flat angles P-C4'-P energy: -9.994
tors. eta vs tors. theta energy: -17.500
Dist. restrs. and SS energy: 6.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 21
Temperature: 1.157143
Total energy: -227.323164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.323164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.786708 (E_RNA)
where:
Base-Base interactions energy: -161.779
where: short stacking energy: -60.019
Base-Backbone interact. energy: 2.874
local terms energy: -71.881169
where:
bonds (distance) C4'-P energy: -20.254
bonds (distance) P-C4' energy: -13.892
flat angles C4'-P-C4' energy: -16.521
flat angles P-C4'-P energy: -9.924
tors. eta vs tors. theta energy: -11.290
Dist. restrs. and SS energy: 3.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 21
Temperature: 1.221429
Total energy: -228.015156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.015156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.485047 (E_RNA)
where:
Base-Base interactions energy: -153.621
where: short stacking energy: -54.615
Base-Backbone interact. energy: 0.169
local terms energy: -75.032475
where:
bonds (distance) C4'-P energy: -13.405
bonds (distance) P-C4' energy: -15.047
flat angles C4'-P-C4' energy: -23.633
flat angles P-C4'-P energy: -15.726
tors. eta vs tors. theta energy: -7.222
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 21
Temperature: 1.285714
Total energy: -188.590402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.590402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.874233 (E_RNA)
where:
Base-Base interactions energy: -128.654
where: short stacking energy: -53.521
Base-Backbone interact. energy: 1.028
local terms energy: -64.248380
where:
bonds (distance) C4'-P energy: -13.932
bonds (distance) P-C4' energy: -17.583
flat angles C4'-P-C4' energy: -15.213
flat angles P-C4'-P energy: -13.269
tors. eta vs tors. theta energy: -4.252
Dist. restrs. and SS energy: 3.284 (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: 1
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -128.453209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.453209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.119685 (E_RNA)
where:
Base-Base interactions energy: -83.145
where: short stacking energy: -33.711
Base-Backbone interact. energy: -0.984
local terms energy: -56.990886
where:
bonds (distance) C4'-P energy: -11.751
bonds (distance) P-C4' energy: -20.418
flat angles C4'-P-C4' energy: -10.547
flat angles P-C4'-P energy: -14.519
tors. eta vs tors. theta energy: 0.244
Dist. restrs. and SS energy: 12.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -296.292520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.292520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.375752 (E_RNA)
where:
Base-Base interactions energy: -211.746
where: short stacking energy: -80.474
Base-Backbone interact. energy: -0.289
local terms energy: -91.339900
where:
bonds (distance) C4'-P energy: -21.148
bonds (distance) P-C4' energy: -21.432
flat angles C4'-P-C4' energy: -20.911
flat angles P-C4'-P energy: -14.011
tors. eta vs tors. theta energy: -13.838
Dist. restrs. and SS energy: 7.083 (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: 22
Temperature: 0.964286
Total energy: -262.764615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.764615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.929158 (E_RNA)
where:
Base-Base interactions energy: -188.967
where: short stacking energy: -67.932
Base-Backbone interact. energy: -0.496
local terms energy: -73.466896
where:
bonds (distance) C4'-P energy: -15.696
bonds (distance) P-C4' energy: -20.126
flat angles C4'-P-C4' energy: -12.875
flat angles P-C4'-P energy: -12.682
tors. eta vs tors. theta energy: -12.088
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: 2
=====================================
Write number: 22
Temperature: 1.028571
Total energy: -286.976335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.976335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.566137 (E_RNA)
where:
Base-Base interactions energy: -208.320
where: short stacking energy: -73.799
Base-Backbone interact. energy: -0.697
local terms energy: -80.548718
where:
bonds (distance) C4'-P energy: -15.473
bonds (distance) P-C4' energy: -20.928
flat angles C4'-P-C4' energy: -13.878
flat angles P-C4'-P energy: -10.346
tors. eta vs tors. theta energy: -19.923
Dist. restrs. and SS energy: 2.590 (S_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: 22
Temperature: 1.092857
Total energy: -223.411113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.411113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.745307 (E_RNA)
where:
Base-Base interactions energy: -151.744
where: short stacking energy: -63.301
Base-Backbone interact. energy: 0.153
local terms energy: -80.154351
where:
bonds (distance) C4'-P energy: -20.023
bonds (distance) P-C4' energy: -18.517
flat angles C4'-P-C4' energy: -14.930
flat angles P-C4'-P energy: -9.196
tors. eta vs tors. theta energy: -17.489
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: 5, replica: 3
=====================================
Write number: 22
Temperature: 1.157143
Total energy: -216.717632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.717632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.802101 (E_RNA)
where:
Base-Base interactions energy: -146.409
where: short stacking energy: -51.299
Base-Backbone interact. energy: -0.442
local terms energy: -70.951289
where:
bonds (distance) C4'-P energy: -14.404
bonds (distance) P-C4' energy: -21.502
flat angles C4'-P-C4' energy: -17.012
flat angles P-C4'-P energy: -14.637
tors. eta vs tors. theta energy: -3.395
Dist. restrs. and SS energy: 1.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 22
Temperature: 1.221429
Total energy: -250.018345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.018345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.997952 (E_RNA)
where:
Base-Base interactions energy: -176.608
where: short stacking energy: -73.892
Base-Backbone interact. energy: -1.270
local terms energy: -73.120021
where:
bonds (distance) C4'-P energy: -15.406
bonds (distance) P-C4' energy: -18.721
flat angles C4'-P-C4' energy: -16.604
flat angles P-C4'-P energy: -6.937
tors. eta vs tors. theta energy: -15.452
Dist. restrs. and SS energy: 0.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 22
Temperature: 1.285714
Total energy: -166.923090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.923090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.662875 (E_RNA)
where:
Base-Base interactions energy: -117.519
where: short stacking energy: -43.655
Base-Backbone interact. energy: 0.738
local terms energy: -53.881582
where:
bonds (distance) C4'-P energy: -12.146
bonds (distance) P-C4' energy: -13.761
flat angles C4'-P-C4' energy: -17.203
flat angles P-C4'-P energy: -10.099
tors. eta vs tors. theta energy: -0.673
Dist. restrs. and SS energy: 3.740 (S_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: 22
Temperature: 1.350000
Total energy: -124.657864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.657864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.476468 (E_RNA)
where:
Base-Base interactions energy: -79.068
where: short stacking energy: -17.124
Base-Backbone interact. energy: -0.497
local terms energy: -48.911000
where:
bonds (distance) C4'-P energy: -16.436
bonds (distance) P-C4' energy: -11.587
flat angles C4'-P-C4' energy: -15.970
flat angles P-C4'-P energy: -7.806
tors. eta vs tors. theta energy: 2.888
Dist. restrs. and SS energy: 3.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -283.675858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.675858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.979495 (E_RNA)
where:
Base-Base interactions energy: -205.058
where: short stacking energy: -78.545
Base-Backbone interact. energy: -0.071
local terms energy: -82.850298
where:
bonds (distance) C4'-P energy: -12.297
bonds (distance) P-C4' energy: -20.221
flat angles C4'-P-C4' energy: -18.963
flat angles P-C4'-P energy: -13.274
tors. eta vs tors. theta energy: -18.096
Dist. restrs. and SS energy: 4.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 23
Temperature: 0.964286
Total energy: -299.638274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.638274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.634725 (E_RNA)
where:
Base-Base interactions energy: -215.055
where: short stacking energy: -80.601
Base-Backbone interact. energy: -0.083
local terms energy: -87.496132
where:
bonds (distance) C4'-P energy: -19.150
bonds (distance) P-C4' energy: -22.191
flat angles C4'-P-C4' energy: -15.649
flat angles P-C4'-P energy: -12.148
tors. eta vs tors. theta energy: -18.359
Dist. restrs. and SS energy: 2.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 23
Temperature: 1.028571
Total energy: -260.199435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.199435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.636537 (E_RNA)
where:
Base-Base interactions energy: -182.357
where: short stacking energy: -65.614
Base-Backbone interact. energy: -0.926
local terms energy: -77.353305
where:
bonds (distance) C4'-P energy: -16.441
bonds (distance) P-C4' energy: -20.281
flat angles C4'-P-C4' energy: -13.745
flat angles P-C4'-P energy: -16.222
tors. eta vs tors. theta energy: -10.665
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 23
Temperature: 1.092857
Total energy: -226.543784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.543784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.225128 (E_RNA)
where:
Base-Base interactions energy: -155.023
where: short stacking energy: -51.759
Base-Backbone interact. energy: 1.191
local terms energy: -73.392809
where:
bonds (distance) C4'-P energy: -14.619
bonds (distance) P-C4' energy: -20.137
flat angles C4'-P-C4' energy: -17.096
flat angles P-C4'-P energy: -12.749
tors. eta vs tors. theta energy: -8.792
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 23
Temperature: 1.157143
Total energy: -219.515865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.515865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.703338 (E_RNA)
where:
Base-Base interactions energy: -152.718
where: short stacking energy: -57.182
Base-Backbone interact. energy: 0.293
local terms energy: -71.278095
where:
bonds (distance) C4'-P energy: -18.830
bonds (distance) P-C4' energy: -19.881
flat angles C4'-P-C4' energy: -8.720
flat angles P-C4'-P energy: -4.487
tors. eta vs tors. theta energy: -19.362
Dist. restrs. and SS energy: 4.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 23
Temperature: 1.221429
Total energy: -228.141441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.141441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.037076 (E_RNA)
where:
Base-Base interactions energy: -153.460
where: short stacking energy: -64.133
Base-Backbone interact. energy: -0.320
local terms energy: -78.256846
where:
bonds (distance) C4'-P energy: -15.468
bonds (distance) P-C4' energy: -21.075
flat angles C4'-P-C4' energy: -18.855
flat angles P-C4'-P energy: -8.936
tors. eta vs tors. theta energy: -13.923
Dist. restrs. and SS energy: 3.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 23
Temperature: 1.285714
Total energy: -188.205387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.205387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.587043 (E_RNA)
where:
Base-Base interactions energy: -120.851
where: short stacking energy: -46.801
Base-Backbone interact. energy: -0.890
local terms energy: -70.845238
where:
bonds (distance) C4'-P energy: -17.978
bonds (distance) P-C4' energy: -19.706
flat angles C4'-P-C4' energy: -14.026
flat angles P-C4'-P energy: -11.614
tors. eta vs tors. theta energy: -7.521
Dist. restrs. and SS energy: 4.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -133.792104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.792104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.333299 (E_RNA)
where:
Base-Base interactions energy: -85.100
where: short stacking energy: -27.414
Base-Backbone interact. energy: -1.510
local terms energy: -52.723348
where:
bonds (distance) C4'-P energy: -15.054
bonds (distance) P-C4' energy: -14.486
flat angles C4'-P-C4' energy: -19.064
flat angles P-C4'-P energy: -7.966
tors. eta vs tors. theta energy: 3.845
Dist. restrs. and SS energy: 5.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -308.249165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.249165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.299827 (E_RNA)
where:
Base-Base interactions energy: -224.425
where: short stacking energy: -82.258
Base-Backbone interact. energy: -0.309
local terms energy: -85.565080
where:
bonds (distance) C4'-P energy: -19.236
bonds (distance) P-C4' energy: -20.206
flat angles C4'-P-C4' energy: -15.027
flat angles P-C4'-P energy: -8.421
tors. eta vs tors. theta energy: -22.676
Dist. restrs. and SS energy: 2.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 24
Temperature: 0.964286
Total energy: -305.971724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.971724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.594105 (E_RNA)
where:
Base-Base interactions energy: -227.427
where: short stacking energy: -81.078
Base-Backbone interact. energy: -0.550
local terms energy: -81.616325
where:
bonds (distance) C4'-P energy: -16.267
bonds (distance) P-C4' energy: -19.925
flat angles C4'-P-C4' energy: -17.193
flat angles P-C4'-P energy: -10.909
tors. eta vs tors. theta energy: -17.322
Dist. restrs. and SS energy: 3.622 (S_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: -257.550285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.550285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.400068 (E_RNA)
where:
Base-Base interactions energy: -184.368
where: short stacking energy: -62.578
Base-Backbone interact. energy: -0.460
local terms energy: -75.572474
where:
bonds (distance) C4'-P energy: -18.268
bonds (distance) P-C4' energy: -20.855
flat angles C4'-P-C4' energy: -20.035
flat angles P-C4'-P energy: -11.901
tors. eta vs tors. theta energy: -4.513
Dist. restrs. and SS energy: 2.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 24
Temperature: 1.092857
Total energy: -228.296432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.296432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.789269 (E_RNA)
where:
Base-Base interactions energy: -155.688
where: short stacking energy: -63.280
Base-Backbone interact. energy: 0.025
local terms energy: -73.126528
where:
bonds (distance) C4'-P energy: -16.271
bonds (distance) P-C4' energy: -17.343
flat angles C4'-P-C4' energy: -13.142
flat angles P-C4'-P energy: -12.627
tors. eta vs tors. theta energy: -13.743
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 24
Temperature: 1.157143
Total energy: -210.317792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.317792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.716365 (E_RNA)
where:
Base-Base interactions energy: -157.268
where: short stacking energy: -61.862
Base-Backbone interact. energy: 3.383
local terms energy: -60.831213
where:
bonds (distance) C4'-P energy: -20.258
bonds (distance) P-C4' energy: -11.710
flat angles C4'-P-C4' energy: -11.408
flat angles P-C4'-P energy: -1.308
tors. eta vs tors. theta energy: -16.147
Dist. restrs. and SS energy: 4.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 24
Temperature: 1.221429
Total energy: -224.935538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.935538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.383708 (E_RNA)
where:
Base-Base interactions energy: -155.374
where: short stacking energy: -55.197
Base-Backbone interact. energy: -0.414
local terms energy: -69.595580
where:
bonds (distance) C4'-P energy: -18.522
bonds (distance) P-C4' energy: -15.949
flat angles C4'-P-C4' energy: -17.331
flat angles P-C4'-P energy: -9.685
tors. eta vs tors. theta energy: -8.109
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 24
Temperature: 1.285714
Total energy: -179.904640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.904640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.091952 (E_RNA)
where:
Base-Base interactions energy: -122.347
where: short stacking energy: -53.826
Base-Backbone interact. energy: -0.393
local terms energy: -62.351369
where:
bonds (distance) C4'-P energy: -16.764
bonds (distance) P-C4' energy: -15.004
flat angles C4'-P-C4' energy: -18.315
flat angles P-C4'-P energy: -4.292
tors. eta vs tors. theta energy: -7.976
Dist. restrs. and SS energy: 5.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -137.691578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.691578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.473054 (E_RNA)
where:
Base-Base interactions energy: -90.091
where: short stacking energy: -37.774
Base-Backbone interact. energy: -0.696
local terms energy: -52.686122
where:
bonds (distance) C4'-P energy: -9.177
bonds (distance) P-C4' energy: -15.720
flat angles C4'-P-C4' energy: -15.260
flat angles P-C4'-P energy: -12.360
tors. eta vs tors. theta energy: -0.169
Dist. restrs. and SS energy: 5.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -311.649334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.649334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.964985 (E_RNA)
where:
Base-Base interactions energy: -230.500
where: short stacking energy: -89.955
Base-Backbone interact. energy: -1.614
local terms energy: -81.850982
where:
bonds (distance) C4'-P energy: -15.051
bonds (distance) P-C4' energy: -19.516
flat angles C4'-P-C4' energy: -16.804
flat angles P-C4'-P energy: -11.006
tors. eta vs tors. theta energy: -19.474
Dist. restrs. and SS energy: 2.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 25
Temperature: 0.964286
Total energy: -305.361425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.361425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.059191 (E_RNA)
where:
Base-Base interactions energy: -221.595
where: short stacking energy: -87.787
Base-Backbone interact. energy: -0.328
local terms energy: -86.136195
where:
bonds (distance) C4'-P energy: -16.478
bonds (distance) P-C4' energy: -17.337
flat angles C4'-P-C4' energy: -20.418
flat angles P-C4'-P energy: -12.320
tors. eta vs tors. theta energy: -19.583
Dist. restrs. and SS energy: 2.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 25
Temperature: 1.028571
Total energy: -265.671212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.671212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.236647 (E_RNA)
where:
Base-Base interactions energy: -188.274
where: short stacking energy: -62.444
Base-Backbone interact. energy: -0.676
local terms energy: -77.286289
where:
bonds (distance) C4'-P energy: -20.586
bonds (distance) P-C4' energy: -16.410
flat angles C4'-P-C4' energy: -21.018
flat angles P-C4'-P energy: -13.896
tors. eta vs tors. theta energy: -5.377
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 25
Temperature: 1.092857
Total energy: -250.979555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.979555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.080231 (E_RNA)
where:
Base-Base interactions energy: -180.232
where: short stacking energy: -65.510
Base-Backbone interact. energy: -2.122
local terms energy: -71.726134
where:
bonds (distance) C4'-P energy: -16.209
bonds (distance) P-C4' energy: -20.140
flat angles C4'-P-C4' energy: -10.087
flat angles P-C4'-P energy: -12.656
tors. eta vs tors. theta energy: -12.635
Dist. restrs. and SS energy: 3.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 25
Temperature: 1.157143
Total energy: -200.546835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.546835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.292268 (E_RNA)
where:
Base-Base interactions energy: -140.379
where: short stacking energy: -69.732
Base-Backbone interact. energy: -0.551
local terms energy: -71.362443
where:
bonds (distance) C4'-P energy: -9.055
bonds (distance) P-C4' energy: -16.971
flat angles C4'-P-C4' energy: -20.187
flat angles P-C4'-P energy: -11.777
tors. eta vs tors. theta energy: -13.373
Dist. restrs. and SS energy: 11.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 25
Temperature: 1.221429
Total energy: -250.557551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.557551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.449847 (E_RNA)
where:
Base-Base interactions energy: -180.769
where: short stacking energy: -72.086
Base-Backbone interact. energy: -0.277
local terms energy: -70.404462
where:
bonds (distance) C4'-P energy: -11.212
bonds (distance) P-C4' energy: -12.264
flat angles C4'-P-C4' energy: -18.681
flat angles P-C4'-P energy: -15.722
tors. eta vs tors. theta energy: -12.526
Dist. restrs. and SS energy: 0.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 25
Temperature: 1.285714
Total energy: -192.754940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.754940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.701158 (E_RNA)
where:
Base-Base interactions energy: -133.596
where: short stacking energy: -53.190
Base-Backbone interact. energy: -0.764
local terms energy: -62.341103
where:
bonds (distance) C4'-P energy: -16.863
bonds (distance) P-C4' energy: -11.395
flat angles C4'-P-C4' energy: -18.802
flat angles P-C4'-P energy: -9.575
tors. eta vs tors. theta energy: -5.706
Dist. restrs. and SS energy: 3.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -153.331629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.331629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.781715 (E_RNA)
where:
Base-Base interactions energy: -100.927
where: short stacking energy: -46.675
Base-Backbone interact. energy: 0.417
local terms energy: -59.271640
where:
bonds (distance) C4'-P energy: -19.223
bonds (distance) P-C4' energy: -10.209
flat angles C4'-P-C4' energy: -12.811
flat angles P-C4'-P energy: -9.749
tors. eta vs tors. theta energy: -7.280
Dist. restrs. and SS energy: 6.450 (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: 2
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -312.181714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.181714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.293668 (E_RNA)
where:
Base-Base interactions energy: -226.237
where: short stacking energy: -83.265
Base-Backbone interact. energy: 1.237
local terms energy: -89.293476
where:
bonds (distance) C4'-P energy: -18.506
bonds (distance) P-C4' energy: -20.126
flat angles C4'-P-C4' energy: -18.044
flat angles P-C4'-P energy: -13.967
tors. eta vs tors. theta energy: -18.651
Dist. restrs. and SS energy: 2.112 (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: 6
=====================================
Write number: 26
Temperature: 0.964286
Total energy: -296.788908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.788908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.433062 (E_RNA)
where:
Base-Base interactions energy: -220.552
where: short stacking energy: -94.064
Base-Backbone interact. energy: -0.568
local terms energy: -84.312877
where:
bonds (distance) C4'-P energy: -11.648
bonds (distance) P-C4' energy: -16.541
flat angles C4'-P-C4' energy: -21.045
flat angles P-C4'-P energy: -13.225
tors. eta vs tors. theta energy: -21.854
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: 3, replica: 8
=====================================
Write number: 26
Temperature: 1.028571
Total energy: -269.627838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.627838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.833610 (E_RNA)
where:
Base-Base interactions energy: -198.678
where: short stacking energy: -69.407
Base-Backbone interact. energy: 0.018
local terms energy: -71.173361
where:
bonds (distance) C4'-P energy: -17.495
bonds (distance) P-C4' energy: -18.362
flat angles C4'-P-C4' energy: -17.074
flat angles P-C4'-P energy: -12.255
tors. eta vs tors. theta energy: -5.987
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 26
Temperature: 1.092857
Total energy: -233.072737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.072737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.936525 (E_RNA)
where:
Base-Base interactions energy: -164.131
where: short stacking energy: -56.031
Base-Backbone interact. energy: -0.683
local terms energy: -72.122544
where:
bonds (distance) C4'-P energy: -14.839
bonds (distance) P-C4' energy: -14.791
flat angles C4'-P-C4' energy: -21.149
flat angles P-C4'-P energy: -11.029
tors. eta vs tors. theta energy: -10.315
Dist. restrs. and SS energy: 3.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 26
Temperature: 1.157143
Total energy: -253.503632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.503632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.332170 (E_RNA)
where:
Base-Base interactions energy: -191.163
where: short stacking energy: -76.877
Base-Backbone interact. energy: -0.982
local terms energy: -62.187361
where:
bonds (distance) C4'-P energy: -2.096
bonds (distance) P-C4' energy: -18.573
flat angles C4'-P-C4' energy: -16.818
flat angles P-C4'-P energy: -11.221
tors. eta vs tors. theta energy: -13.480
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: 6, replica: 7
=====================================
Write number: 26
Temperature: 1.221429
Total energy: -202.149443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.149443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.894778 (E_RNA)
where:
Base-Base interactions energy: -131.741
where: short stacking energy: -62.812
Base-Backbone interact. energy: -1.035
local terms energy: -77.119089
where:
bonds (distance) C4'-P energy: -13.928
bonds (distance) P-C4' energy: -15.414
flat angles C4'-P-C4' energy: -16.963
flat angles P-C4'-P energy: -13.555
tors. eta vs tors. theta energy: -17.259
Dist. restrs. and SS energy: 7.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 26
Temperature: 1.285714
Total energy: -177.320280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.320280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.069300 (E_RNA)
where:
Base-Base interactions energy: -123.483
where: short stacking energy: -49.743
Base-Backbone interact. energy: -0.095
local terms energy: -55.491692
where:
bonds (distance) C4'-P energy: -10.086
bonds (distance) P-C4' energy: -20.616
flat angles C4'-P-C4' energy: -14.473
flat angles P-C4'-P energy: -3.965
tors. eta vs tors. theta energy: -6.352
Dist. restrs. and SS energy: 1.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -167.687803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.687803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.071956 (E_RNA)
where:
Base-Base interactions energy: -114.303
where: short stacking energy: -41.182
Base-Backbone interact. energy: 0.452
local terms energy: -60.220772
where:
bonds (distance) C4'-P energy: -14.119
bonds (distance) P-C4' energy: -17.372
flat angles C4'-P-C4' energy: -13.065
flat angles P-C4'-P energy: -7.215
tors. eta vs tors. theta energy: -8.450
Dist. restrs. and SS energy: 6.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -314.848049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.848049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.643556 (E_RNA)
where:
Base-Base interactions energy: -227.845
where: short stacking energy: -87.538
Base-Backbone interact. energy: -0.551
local terms energy: -88.248072
where:
bonds (distance) C4'-P energy: -17.613
bonds (distance) P-C4' energy: -20.118
flat angles C4'-P-C4' energy: -14.567
flat angles P-C4'-P energy: -13.731
tors. eta vs tors. theta energy: -22.219
Dist. restrs. and SS energy: 1.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 27
Temperature: 0.964286
Total energy: -299.200432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.200432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.966000 (E_RNA)
where:
Base-Base interactions energy: -212.392
where: short stacking energy: -91.814
Base-Backbone interact. energy: -1.008
local terms energy: -94.566461
where:
bonds (distance) C4'-P energy: -20.923
bonds (distance) P-C4' energy: -19.777
flat angles C4'-P-C4' energy: -17.467
flat angles P-C4'-P energy: -14.364
tors. eta vs tors. theta energy: -22.035
Dist. restrs. and SS energy: 8.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 27
Temperature: 1.028571
Total energy: -266.036310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.036310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.275811 (E_RNA)
where:
Base-Base interactions energy: -186.146
where: short stacking energy: -79.413
Base-Backbone interact. energy: 0.713
local terms energy: -80.843357
where:
bonds (distance) C4'-P energy: -20.757
bonds (distance) P-C4' energy: -14.212
flat angles C4'-P-C4' energy: -17.843
flat angles P-C4'-P energy: -12.326
tors. eta vs tors. theta energy: -15.705
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: 4
=====================================
Write number: 27
Temperature: 1.092857
Total energy: -261.901038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.901038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.545337 (E_RNA)
where:
Base-Base interactions energy: -189.182
where: short stacking energy: -71.086
Base-Backbone interact. energy: -2.641
local terms energy: -70.722053
where:
bonds (distance) C4'-P energy: -17.186
bonds (distance) P-C4' energy: -13.954
flat angles C4'-P-C4' energy: -15.245
flat angles P-C4'-P energy: -14.034
tors. eta vs tors. theta energy: -10.303
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 27
Temperature: 1.157143
Total energy: -221.558208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.558208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.204845 (E_RNA)
where:
Base-Base interactions energy: -157.735
where: short stacking energy: -60.231
Base-Backbone interact. energy: -0.186
local terms energy: -70.284394
where:
bonds (distance) C4'-P energy: -8.697
bonds (distance) P-C4' energy: -14.099
flat angles C4'-P-C4' energy: -18.833
flat angles P-C4'-P energy: -13.940
tors. eta vs tors. theta energy: -14.716
Dist. restrs. and SS energy: 6.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 27
Temperature: 1.221429
Total energy: -186.112572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.112572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.215066 (E_RNA)
where:
Base-Base interactions energy: -138.131
where: short stacking energy: -66.435
Base-Backbone interact. energy: -0.446
local terms energy: -51.638424
where:
bonds (distance) C4'-P energy: -7.288
bonds (distance) P-C4' energy: -15.591
flat angles C4'-P-C4' energy: -10.742
flat angles P-C4'-P energy: -5.893
tors. eta vs tors. theta energy: -12.124
Dist. restrs. and SS energy: 4.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 27
Temperature: 1.285714
Total energy: -198.477485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.477485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.368603 (E_RNA)
where:
Base-Base interactions energy: -143.531
where: short stacking energy: -53.769
Base-Backbone interact. energy: -1.037
local terms energy: -60.799809
where:
bonds (distance) C4'-P energy: -13.709
bonds (distance) P-C4' energy: -13.580
flat angles C4'-P-C4' energy: -12.394
flat angles P-C4'-P energy: -8.635
tors. eta vs tors. theta energy: -12.482
Dist. restrs. and SS energy: 6.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -170.820005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.820005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.396120 (E_RNA)
where:
Base-Base interactions energy: -130.439
where: short stacking energy: -56.831
Base-Backbone interact. energy: -1.664
local terms energy: -51.293327
where:
bonds (distance) C4'-P energy: -9.415
bonds (distance) P-C4' energy: -17.124
flat angles C4'-P-C4' energy: -10.955
flat angles P-C4'-P energy: -7.588
tors. eta vs tors. theta energy: -6.212
Dist. restrs. and SS energy: 12.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -310.066277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.066277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.505898 (E_RNA)
where:
Base-Base interactions energy: -220.467
where: short stacking energy: -88.139
Base-Backbone interact. energy: -0.418
local terms energy: -91.620737
where:
bonds (distance) C4'-P energy: -22.509
bonds (distance) P-C4' energy: -20.647
flat angles C4'-P-C4' energy: -13.911
flat angles P-C4'-P energy: -11.576
tors. eta vs tors. theta energy: -22.977
Dist. restrs. and SS energy: 2.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 28
Temperature: 0.964286
Total energy: -289.638839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.638839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.349000 (E_RNA)
where:
Base-Base interactions energy: -201.979
where: short stacking energy: -86.176
Base-Backbone interact. energy: -0.067
local terms energy: -95.302697
where:
bonds (distance) C4'-P energy: -20.370
bonds (distance) P-C4' energy: -14.697
flat angles C4'-P-C4' energy: -21.738
flat angles P-C4'-P energy: -18.629
tors. eta vs tors. theta energy: -19.868
Dist. restrs. and SS energy: 7.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 28
Temperature: 1.028571
Total energy: -263.687464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.687464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.868864 (E_RNA)
where:
Base-Base interactions energy: -193.434
where: short stacking energy: -69.389
Base-Backbone interact. energy: -0.460
local terms energy: -69.974871
where:
bonds (distance) C4'-P energy: -14.473
bonds (distance) P-C4' energy: -22.871
flat angles C4'-P-C4' energy: -10.415
flat angles P-C4'-P energy: -14.061
tors. eta vs tors. theta energy: -8.156
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: 4, replica: 8
=====================================
Write number: 28
Temperature: 1.092857
Total energy: -255.794510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.794510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.076719 (E_RNA)
where:
Base-Base interactions energy: -179.484
where: short stacking energy: -70.720
Base-Backbone interact. energy: -0.772
local terms energy: -75.820722
where:
bonds (distance) C4'-P energy: -14.234
bonds (distance) P-C4' energy: -17.456
flat angles C4'-P-C4' energy: -16.447
flat angles P-C4'-P energy: -14.079
tors. eta vs tors. theta energy: -13.605
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 28
Temperature: 1.157143
Total energy: -195.472775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.472775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.197960 (E_RNA)
where:
Base-Base interactions energy: -142.834
where: short stacking energy: -48.779
Base-Backbone interact. energy: -0.902
local terms energy: -54.461847
where:
bonds (distance) C4'-P energy: -9.057
bonds (distance) P-C4' energy: -13.228
flat angles C4'-P-C4' energy: -14.602
flat angles P-C4'-P energy: -9.153
tors. eta vs tors. theta energy: -8.421
Dist. restrs. and SS energy: 2.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 28
Temperature: 1.221429
Total energy: -205.056880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.056880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.224754 (E_RNA)
where:
Base-Base interactions energy: -150.248
where: short stacking energy: -51.754
Base-Backbone interact. energy: -0.267
local terms energy: -65.709937
where:
bonds (distance) C4'-P energy: -13.977
bonds (distance) P-C4' energy: -17.130
flat angles C4'-P-C4' energy: -17.169
flat angles P-C4'-P energy: -10.119
tors. eta vs tors. theta energy: -7.315
Dist. restrs. and SS energy: 11.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 28
Temperature: 1.285714
Total energy: -187.911411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.911411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.038507 (E_RNA)
where:
Base-Base interactions energy: -128.861
where: short stacking energy: -49.342
Base-Backbone interact. energy: 0.319
local terms energy: -64.496444
where:
bonds (distance) C4'-P energy: -10.363
bonds (distance) P-C4' energy: -19.389
flat angles C4'-P-C4' energy: -20.959
flat angles P-C4'-P energy: -9.908
tors. eta vs tors. theta energy: -3.877
Dist. restrs. and SS energy: 5.127 (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: 7
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -198.332502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.332502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.291696 (E_RNA)
where:
Base-Base interactions energy: -142.243
where: short stacking energy: -44.731
Base-Backbone interact. energy: -0.507
local terms energy: -59.541468
where:
bonds (distance) C4'-P energy: -17.675
bonds (distance) P-C4' energy: -17.849
flat angles C4'-P-C4' energy: -5.414
flat angles P-C4'-P energy: -5.340
tors. eta vs tors. theta energy: -13.264
Dist. restrs. and SS energy: 3.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -307.439030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.439030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.154174 (E_RNA)
where:
Base-Base interactions energy: -229.779
where: short stacking energy: -81.974
Base-Backbone interact. energy: -0.576
local terms energy: -78.798675
where:
bonds (distance) C4'-P energy: -12.445
bonds (distance) P-C4' energy: -19.846
flat angles C4'-P-C4' energy: -17.367
flat angles P-C4'-P energy: -9.307
tors. eta vs tors. theta energy: -19.833
Dist. restrs. and SS energy: 1.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 29
Temperature: 0.964286
Total energy: -297.999609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.999609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.668680 (E_RNA)
where:
Base-Base interactions energy: -218.618
where: short stacking energy: -93.248
Base-Backbone interact. energy: -0.783
local terms energy: -87.267511
where:
bonds (distance) C4'-P energy: -16.449
bonds (distance) P-C4' energy: -20.106
flat angles C4'-P-C4' energy: -18.806
flat angles P-C4'-P energy: -11.022
tors. eta vs tors. theta energy: -20.884
Dist. restrs. and SS energy: 8.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 29
Temperature: 1.028571
Total energy: -265.475632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.475632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.075284 (E_RNA)
where:
Base-Base interactions energy: -188.515
where: short stacking energy: -71.988
Base-Backbone interact. energy: -0.386
local terms energy: -77.174923
where:
bonds (distance) C4'-P energy: -21.385
bonds (distance) P-C4' energy: -22.230
flat angles C4'-P-C4' energy: -15.445
flat angles P-C4'-P energy: -7.560
tors. eta vs tors. theta energy: -10.556
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 29
Temperature: 1.092857
Total energy: -236.003508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.003508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.665811 (E_RNA)
where:
Base-Base interactions energy: -171.457
where: short stacking energy: -72.475
Base-Backbone interact. energy: -0.702
local terms energy: -70.506542
where:
bonds (distance) C4'-P energy: -13.874
bonds (distance) P-C4' energy: -18.989
flat angles C4'-P-C4' energy: -17.258
flat angles P-C4'-P energy: -8.876
tors. eta vs tors. theta energy: -11.509
Dist. restrs. and SS energy: 6.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 29
Temperature: 1.157143
Total energy: -243.404035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.404035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.578128 (E_RNA)
where:
Base-Base interactions energy: -171.576
where: short stacking energy: -63.847
Base-Backbone interact. energy: 1.044
local terms energy: -73.045452
where:
bonds (distance) C4'-P energy: -15.425
bonds (distance) P-C4' energy: -19.725
flat angles C4'-P-C4' energy: -19.277
flat angles P-C4'-P energy: -9.330
tors. eta vs tors. theta energy: -9.288
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: 29
Temperature: 1.221429
Total energy: -219.609151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.609151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.519176 (E_RNA)
where:
Base-Base interactions energy: -158.469
where: short stacking energy: -62.385
Base-Backbone interact. energy: -1.505
local terms energy: -67.545047
where:
bonds (distance) C4'-P energy: -18.651
bonds (distance) P-C4' energy: -19.207
flat angles C4'-P-C4' energy: -13.766
flat angles P-C4'-P energy: -11.427
tors. eta vs tors. theta energy: -4.494
Dist. restrs. and SS energy: 7.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 29
Temperature: 1.285714
Total energy: -188.416326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.416326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.951086 (E_RNA)
where:
Base-Base interactions energy: -134.244
where: short stacking energy: -48.319
Base-Backbone interact. energy: -0.585
local terms energy: -57.121390
where:
bonds (distance) C4'-P energy: -20.465
bonds (distance) P-C4' energy: -14.232
flat angles C4'-P-C4' energy: -11.522
flat angles P-C4'-P energy: -2.497
tors. eta vs tors. theta energy: -8.405
Dist. restrs. and SS energy: 3.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -210.282700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.282700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.456897 (E_RNA)
where:
Base-Base interactions energy: -149.195
where: short stacking energy: -55.452
Base-Backbone interact. energy: -2.290
local terms energy: -61.972086
where:
bonds (distance) C4'-P energy: -15.680
bonds (distance) P-C4' energy: -19.878
flat angles C4'-P-C4' energy: -9.395
flat angles P-C4'-P energy: -10.740
tors. eta vs tors. theta energy: -6.280
Dist. restrs. and SS energy: 3.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -316.229007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.229007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.152484 (E_RNA)
where:
Base-Base interactions energy: -236.063
where: short stacking energy: -87.158
Base-Backbone interact. energy: -0.462
local terms energy: -81.628047
where:
bonds (distance) C4'-P energy: -15.468
bonds (distance) P-C4' energy: -20.349
flat angles C4'-P-C4' energy: -12.589
flat angles P-C4'-P energy: -11.365
tors. eta vs tors. theta energy: -21.857
Dist. restrs. and SS energy: 1.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 30
Temperature: 0.964286
Total energy: -294.909125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.909125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.890668 (E_RNA)
where:
Base-Base interactions energy: -211.871
where: short stacking energy: -86.940
Base-Backbone interact. energy: -0.728
local terms energy: -90.291403
where:
bonds (distance) C4'-P energy: -17.741
bonds (distance) P-C4' energy: -20.904
flat angles C4'-P-C4' energy: -23.069
flat angles P-C4'-P energy: -9.817
tors. eta vs tors. theta energy: -18.759
Dist. restrs. and SS energy: 7.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 30
Temperature: 1.028571
Total energy: -234.361438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.361438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.747282 (E_RNA)
where:
Base-Base interactions energy: -161.266
where: short stacking energy: -65.958
Base-Backbone interact. energy: -0.503
local terms energy: -77.977731
where:
bonds (distance) C4'-P energy: -18.001
bonds (distance) P-C4' energy: -19.614
flat angles C4'-P-C4' energy: -22.420
flat angles P-C4'-P energy: -8.863
tors. eta vs tors. theta energy: -9.080
Dist. restrs. and SS energy: 5.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 30
Temperature: 1.092857
Total energy: -280.577511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.577511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.438562 (E_RNA)
where:
Base-Base interactions energy: -201.237
where: short stacking energy: -77.331
Base-Backbone interact. energy: -3.550
local terms energy: -76.651329
where:
bonds (distance) C4'-P energy: -18.553
bonds (distance) P-C4' energy: -21.025
flat angles C4'-P-C4' energy: -10.594
flat angles P-C4'-P energy: -15.412
tors. eta vs tors. theta energy: -11.068
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: 30
Temperature: 1.157143
Total energy: -242.889361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.889361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.195670 (E_RNA)
where:
Base-Base interactions energy: -176.308
where: short stacking energy: -67.017
Base-Backbone interact. energy: 0.222
local terms energy: -67.109654
where:
bonds (distance) C4'-P energy: -18.345
bonds (distance) P-C4' energy: -16.571
flat angles C4'-P-C4' energy: -15.167
flat angles P-C4'-P energy: -4.238
tors. eta vs tors. theta energy: -12.788
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: 6, replica: 3
=====================================
Write number: 30
Temperature: 1.221429
Total energy: -213.441809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.441809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.533954 (E_RNA)
where:
Base-Base interactions energy: -162.732
where: short stacking energy: -63.252
Base-Backbone interact. energy: -0.913
local terms energy: -55.889232
where:
bonds (distance) C4'-P energy: -11.388
bonds (distance) P-C4' energy: -16.592
flat angles C4'-P-C4' energy: -16.533
flat angles P-C4'-P energy: -8.810
tors. eta vs tors. theta energy: -2.566
Dist. restrs. and SS energy: 6.092 (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: 7
=====================================
Write number: 30
Temperature: 1.285714
Total energy: -235.879542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.879542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.698384 (E_RNA)
where:
Base-Base interactions energy: -161.375
where: short stacking energy: -59.045
Base-Backbone interact. energy: -0.525
local terms energy: -78.798248
where:
bonds (distance) C4'-P energy: -14.942
bonds (distance) P-C4' energy: -18.622
flat angles C4'-P-C4' energy: -18.541
flat angles P-C4'-P energy: -11.321
tors. eta vs tors. theta energy: -15.372
Dist. restrs. and SS energy: 4.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -184.003595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.003595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.383067 (E_RNA)
where:
Base-Base interactions energy: -125.466
where: short stacking energy: -48.376
Base-Backbone interact. energy: -0.332
local terms energy: -60.584970
where:
bonds (distance) C4'-P energy: -15.158
bonds (distance) P-C4' energy: -13.782
flat angles C4'-P-C4' energy: -15.302
flat angles P-C4'-P energy: -4.767
tors. eta vs tors. theta energy: -11.576
Dist. restrs. and SS energy: 2.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -307.960596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.960596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.406924 (E_RNA)
where:
Base-Base interactions energy: -224.741
where: short stacking energy: -81.270
Base-Backbone interact. energy: -1.108
local terms energy: -83.557018
where:
bonds (distance) C4'-P energy: -16.440
bonds (distance) P-C4' energy: -21.535
flat angles C4'-P-C4' energy: -18.109
flat angles P-C4'-P energy: -8.673
tors. eta vs tors. theta energy: -18.800
Dist. restrs. and SS energy: 1.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 31
Temperature: 0.964286
Total energy: -283.770651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.770651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.918037 (E_RNA)
where:
Base-Base interactions energy: -209.292
where: short stacking energy: -70.155
Base-Backbone interact. energy: -1.000
local terms energy: -79.625730
where:
bonds (distance) C4'-P energy: -15.340
bonds (distance) P-C4' energy: -17.751
flat angles C4'-P-C4' energy: -19.094
flat angles P-C4'-P energy: -13.196
tors. eta vs tors. theta energy: -14.245
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: 3, replica: 5
=====================================
Write number: 31
Temperature: 1.028571
Total energy: -231.914191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.914191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.198297 (E_RNA)
where:
Base-Base interactions energy: -162.589
where: short stacking energy: -59.535
Base-Backbone interact. energy: -0.424
local terms energy: -75.184800
where:
bonds (distance) C4'-P energy: -16.154
bonds (distance) P-C4' energy: -18.978
flat angles C4'-P-C4' energy: -20.073
flat angles P-C4'-P energy: -9.744
tors. eta vs tors. theta energy: -10.236
Dist. restrs. and SS energy: 6.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 31
Temperature: 1.092857
Total energy: -267.357651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.357651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.915070 (E_RNA)
where:
Base-Base interactions energy: -191.862
where: short stacking energy: -71.144
Base-Backbone interact. energy: -0.639
local terms energy: -75.414143
where:
bonds (distance) C4'-P energy: -14.600
bonds (distance) P-C4' energy: -17.922
flat angles C4'-P-C4' energy: -14.811
flat angles P-C4'-P energy: -12.249
tors. eta vs tors. theta energy: -15.833
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 31
Temperature: 1.157143
Total energy: -262.532293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.532293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.614232 (E_RNA)
where:
Base-Base interactions energy: -189.029
where: short stacking energy: -77.962
Base-Backbone interact. energy: -0.101
local terms energy: -73.483905
where:
bonds (distance) C4'-P energy: -14.001
bonds (distance) P-C4' energy: -19.222
flat angles C4'-P-C4' energy: -18.868
flat angles P-C4'-P energy: -5.784
tors. eta vs tors. theta energy: -15.608
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: 7
=====================================
Write number: 31
Temperature: 1.221429
Total energy: -238.203766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.203766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.704992 (E_RNA)
where:
Base-Base interactions energy: -169.485
where: short stacking energy: -61.589
Base-Backbone interact. energy: -1.390
local terms energy: -73.830559
where:
bonds (distance) C4'-P energy: -12.692
bonds (distance) P-C4' energy: -19.300
flat angles C4'-P-C4' energy: -18.082
flat angles P-C4'-P energy: -11.022
tors. eta vs tors. theta energy: -12.735
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: 7, replica: 3
=====================================
Write number: 31
Temperature: 1.285714
Total energy: -200.482577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.482577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.247567 (E_RNA)
where:
Base-Base interactions energy: -135.800
where: short stacking energy: -51.785
Base-Backbone interact. energy: -0.530
local terms energy: -72.917027
where:
bonds (distance) C4'-P energy: -18.093
bonds (distance) P-C4' energy: -17.235
flat angles C4'-P-C4' energy: -18.043
flat angles P-C4'-P energy: -12.316
tors. eta vs tors. theta energy: -7.229
Dist. restrs. and SS energy: 8.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -165.002659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.002659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.491714 (E_RNA)
where:
Base-Base interactions energy: -107.927
where: short stacking energy: -36.611
Base-Backbone interact. energy: -0.637
local terms energy: -64.927699
where:
bonds (distance) C4'-P energy: -18.172
bonds (distance) P-C4' energy: -23.286
flat angles C4'-P-C4' energy: -9.522
flat angles P-C4'-P energy: -3.098
tors. eta vs tors. theta energy: -10.849
Dist. restrs. and SS energy: 8.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -310.666025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.666025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.106015 (E_RNA)
where:
Base-Base interactions energy: -225.874
where: short stacking energy: -87.074
Base-Backbone interact. energy: -1.222
local terms energy: -86.010345
where:
bonds (distance) C4'-P energy: -19.640
bonds (distance) P-C4' energy: -19.783
flat angles C4'-P-C4' energy: -14.893
flat angles P-C4'-P energy: -8.785
tors. eta vs tors. theta energy: -22.908
Dist. restrs. and SS energy: 2.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 32
Temperature: 0.964286
Total energy: -278.459601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.459601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.649865 (E_RNA)
where:
Base-Base interactions energy: -203.887
where: short stacking energy: -81.374
Base-Backbone interact. energy: -1.091
local terms energy: -78.672030
where:
bonds (distance) C4'-P energy: -15.546
bonds (distance) P-C4' energy: -20.079
flat angles C4'-P-C4' energy: -19.324
flat angles P-C4'-P energy: -10.309
tors. eta vs tors. theta energy: -13.413
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: 3, replica: 4
=====================================
Write number: 32
Temperature: 1.028571
Total energy: -273.106719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.106719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.440590 (E_RNA)
where:
Base-Base interactions energy: -203.520
where: short stacking energy: -75.973
Base-Backbone interact. energy: -0.907
local terms energy: -69.014200
where:
bonds (distance) C4'-P energy: -17.116
bonds (distance) P-C4' energy: -14.095
flat angles C4'-P-C4' energy: -16.763
flat angles P-C4'-P energy: -7.388
tors. eta vs tors. theta energy: -13.652
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 32
Temperature: 1.092857
Total energy: -233.889605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.889605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.445811 (E_RNA)
where:
Base-Base interactions energy: -158.569
where: short stacking energy: -70.029
Base-Backbone interact. energy: -0.659
local terms energy: -77.218040
where:
bonds (distance) C4'-P energy: -19.561
bonds (distance) P-C4' energy: -15.966
flat angles C4'-P-C4' energy: -17.916
flat angles P-C4'-P energy: -11.247
tors. eta vs tors. theta energy: -12.528
Dist. restrs. and SS energy: 2.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 32
Temperature: 1.157143
Total energy: -268.890261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.890261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.552427 (E_RNA)
where:
Base-Base interactions energy: -190.062
where: short stacking energy: -79.110
Base-Backbone interact. energy: -0.158
local terms energy: -79.332803
where:
bonds (distance) C4'-P energy: -14.301
bonds (distance) P-C4' energy: -15.098
flat angles C4'-P-C4' energy: -22.315
flat angles P-C4'-P energy: -10.923
tors. eta vs tors. theta energy: -16.696
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 32
Temperature: 1.221429
Total energy: -221.549275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.549275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.572481 (E_RNA)
where:
Base-Base interactions energy: -160.594
where: short stacking energy: -61.453
Base-Backbone interact. energy: -2.773
local terms energy: -64.204736
where:
bonds (distance) C4'-P energy: -10.349
bonds (distance) P-C4' energy: -16.895
flat angles C4'-P-C4' energy: -13.044
flat angles P-C4'-P energy: -12.603
tors. eta vs tors. theta energy: -11.314
Dist. restrs. and SS energy: 6.023 (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: 1
=====================================
Write number: 32
Temperature: 1.285714
Total energy: -208.316524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.316524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.231765 (E_RNA)
where:
Base-Base interactions energy: -142.258
where: short stacking energy: -57.863
Base-Backbone interact. energy: -0.010
local terms energy: -73.963543
where:
bonds (distance) C4'-P energy: -19.093
bonds (distance) P-C4' energy: -15.783
flat angles C4'-P-C4' energy: -13.557
flat angles P-C4'-P energy: -15.989
tors. eta vs tors. theta energy: -9.542
Dist. restrs. and SS energy: 7.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -219.697089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.697089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.823944 (E_RNA)
where:
Base-Base interactions energy: -166.723
where: short stacking energy: -49.865
Base-Backbone interact. energy: -0.110
local terms energy: -59.990475
where:
bonds (distance) C4'-P energy: -19.520
bonds (distance) P-C4' energy: -14.085
flat angles C4'-P-C4' energy: -13.178
flat angles P-C4'-P energy: -9.365
tors. eta vs tors. theta energy: -3.842
Dist. restrs. and SS energy: 7.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -307.349647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.349647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.880929 (E_RNA)
where:
Base-Base interactions energy: -228.059
where: short stacking energy: -88.610
Base-Backbone interact. energy: -0.438
local terms energy: -80.383818
where:
bonds (distance) C4'-P energy: -23.557
bonds (distance) P-C4' energy: -19.034
flat angles C4'-P-C4' energy: -9.486
flat angles P-C4'-P energy: -7.506
tors. eta vs tors. theta energy: -20.801
Dist. restrs. and SS energy: 1.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 33
Temperature: 0.964286
Total energy: -279.117611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.117611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.497009 (E_RNA)
where:
Base-Base interactions energy: -198.160
where: short stacking energy: -74.220
Base-Backbone interact. energy: -0.703
local terms energy: -80.634163
where:
bonds (distance) C4'-P energy: -19.678
bonds (distance) P-C4' energy: -23.229
flat angles C4'-P-C4' energy: -11.891
flat angles P-C4'-P energy: -12.543
tors. eta vs tors. theta energy: -13.293
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: 6
=====================================
Write number: 33
Temperature: 1.028571
Total energy: -265.605055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.605055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.222590 (E_RNA)
where:
Base-Base interactions energy: -193.451
where: short stacking energy: -81.974
Base-Backbone interact. energy: 0.995
local terms energy: -77.766500
where:
bonds (distance) C4'-P energy: -15.288
bonds (distance) P-C4' energy: -13.629
flat angles C4'-P-C4' energy: -20.234
flat angles P-C4'-P energy: -12.244
tors. eta vs tors. theta energy: -16.371
Dist. restrs. and SS energy: 4.618 (S_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: 33
Temperature: 1.092857
Total energy: -274.619878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.619878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.102049 (E_RNA)
where:
Base-Base interactions energy: -190.015
where: short stacking energy: -76.803
Base-Backbone interact. energy: -0.194
local terms energy: -84.892818
where:
bonds (distance) C4'-P energy: -15.978
bonds (distance) P-C4' energy: -19.817
flat angles C4'-P-C4' energy: -18.688
flat angles P-C4'-P energy: -12.606
tors. eta vs tors. theta energy: -17.804
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 33
Temperature: 1.157143
Total energy: -236.075561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.075561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.468956 (E_RNA)
where:
Base-Base interactions energy: -170.366
where: short stacking energy: -66.322
Base-Backbone interact. energy: 0.050
local terms energy: -66.152392
where:
bonds (distance) C4'-P energy: -12.631
bonds (distance) P-C4' energy: -16.391
flat angles C4'-P-C4' energy: -17.780
flat angles P-C4'-P energy: -8.157
tors. eta vs tors. theta energy: -11.193
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: 7
=====================================
Write number: 33
Temperature: 1.221429
Total energy: -226.371895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.371895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.203335 (E_RNA)
where:
Base-Base interactions energy: -156.414
where: short stacking energy: -58.383
Base-Backbone interact. energy: -2.137
local terms energy: -70.652280
where:
bonds (distance) C4'-P energy: -15.843
bonds (distance) P-C4' energy: -13.713
flat angles C4'-P-C4' energy: -16.075
flat angles P-C4'-P energy: -11.296
tors. eta vs tors. theta energy: -13.725
Dist. restrs. and SS energy: 2.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 33
Temperature: 1.285714
Total energy: -192.790785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.790785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.872907 (E_RNA)
where:
Base-Base interactions energy: -135.777
where: short stacking energy: -54.019
Base-Backbone interact. energy: 0.246
local terms energy: -67.342474
where:
bonds (distance) C4'-P energy: -14.116
bonds (distance) P-C4' energy: -16.280
flat angles C4'-P-C4' energy: -17.352
flat angles P-C4'-P energy: -7.656
tors. eta vs tors. theta energy: -11.938
Dist. restrs. and SS energy: 10.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -204.497955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.497955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.893752 (E_RNA)
where:
Base-Base interactions energy: -151.381
where: short stacking energy: -49.845
Base-Backbone interact. energy: 2.852
local terms energy: -64.365298
where:
bonds (distance) C4'-P energy: -19.832
bonds (distance) P-C4' energy: -16.053
flat angles C4'-P-C4' energy: -13.527
flat angles P-C4'-P energy: -7.324
tors. eta vs tors. theta energy: -7.630
Dist. restrs. and SS energy: 8.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -309.496907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.496907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.065832 (E_RNA)
where:
Base-Base interactions energy: -230.150
where: short stacking energy: -83.617
Base-Backbone interact. energy: -0.382
local terms energy: -80.534408
where:
bonds (distance) C4'-P energy: -13.647
bonds (distance) P-C4' energy: -19.886
flat angles C4'-P-C4' energy: -15.901
flat angles P-C4'-P energy: -9.856
tors. eta vs tors. theta energy: -21.245
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: 2, replica: 4
=====================================
Write number: 34
Temperature: 0.964286
Total energy: -288.039712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.039712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.453915 (E_RNA)
where:
Base-Base interactions energy: -192.780
where: short stacking energy: -81.044
Base-Backbone interact. energy: -0.478
local terms energy: -95.196439
where:
bonds (distance) C4'-P energy: -21.522
bonds (distance) P-C4' energy: -24.259
flat angles C4'-P-C4' energy: -19.972
flat angles P-C4'-P energy: -9.819
tors. eta vs tors. theta energy: -19.625
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 34
Temperature: 1.028571
Total energy: -284.564903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.564903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.960743 (E_RNA)
where:
Base-Base interactions energy: -203.713
where: short stacking energy: -85.502
Base-Backbone interact. energy: -0.457
local terms energy: -80.790311
where:
bonds (distance) C4'-P energy: -16.158
bonds (distance) P-C4' energy: -18.415
flat angles C4'-P-C4' energy: -20.762
flat angles P-C4'-P energy: -12.680
tors. eta vs tors. theta energy: -12.775
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 34
Temperature: 1.092857
Total energy: -249.355477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.355477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.833544 (E_RNA)
where:
Base-Base interactions energy: -175.388
where: short stacking energy: -73.735
Base-Backbone interact. energy: 0.335
local terms energy: -79.780377
where:
bonds (distance) C4'-P energy: -16.842
bonds (distance) P-C4' energy: -15.193
flat angles C4'-P-C4' energy: -16.099
flat angles P-C4'-P energy: -13.189
tors. eta vs tors. theta energy: -18.457
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: 5, replica: 7
=====================================
Write number: 34
Temperature: 1.157143
Total energy: -212.758052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.758052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.934158 (E_RNA)
where:
Base-Base interactions energy: -156.158
where: short stacking energy: -60.172
Base-Backbone interact. energy: -0.388
local terms energy: -62.387874
where:
bonds (distance) C4'-P energy: -19.975
bonds (distance) P-C4' energy: -14.279
flat angles C4'-P-C4' energy: -10.615
flat angles P-C4'-P energy: -6.935
tors. eta vs tors. theta energy: -10.583
Dist. restrs. and SS energy: 6.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 34
Temperature: 1.221429
Total energy: -240.316045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.316045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.555066 (E_RNA)
where:
Base-Base interactions energy: -162.898
where: short stacking energy: -59.633
Base-Backbone interact. energy: -0.353
local terms energy: -77.303323
where:
bonds (distance) C4'-P energy: -18.063
bonds (distance) P-C4' energy: -19.545
flat angles C4'-P-C4' energy: -12.968
flat angles P-C4'-P energy: -15.524
tors. eta vs tors. theta energy: -11.204
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: 34
Temperature: 1.285714
Total energy: -202.236896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.236896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.740612 (E_RNA)
where:
Base-Base interactions energy: -127.342
where: short stacking energy: -56.030
Base-Backbone interact. energy: -1.003
local terms energy: -79.395485
where:
bonds (distance) C4'-P energy: -20.689
bonds (distance) P-C4' energy: -16.846
flat angles C4'-P-C4' energy: -17.553
flat angles P-C4'-P energy: -16.462
tors. eta vs tors. theta energy: -7.844
Dist. restrs. and SS energy: 5.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -187.250557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.250557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.552669 (E_RNA)
where:
Base-Base interactions energy: -118.604
where: short stacking energy: -55.193
Base-Backbone interact. energy: -0.132
local terms energy: -73.817135
where:
bonds (distance) C4'-P energy: -18.618
bonds (distance) P-C4' energy: -17.816
flat angles C4'-P-C4' energy: -12.604
flat angles P-C4'-P energy: -9.091
tors. eta vs tors. theta energy: -15.688
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: 1, replica: 2
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -303.372513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.372513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.345322 (E_RNA)
where:
Base-Base interactions energy: -214.375
where: short stacking energy: -86.046
Base-Backbone interact. energy: -0.383
local terms energy: -93.587235
where:
bonds (distance) C4'-P energy: -20.284
bonds (distance) P-C4' energy: -22.814
flat angles C4'-P-C4' energy: -14.905
flat angles P-C4'-P energy: -14.282
tors. eta vs tors. theta energy: -21.302
Dist. restrs. and SS energy: 4.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 35
Temperature: 0.964286
Total energy: -286.548211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.548211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.621671 (E_RNA)
where:
Base-Base interactions energy: -209.143
where: short stacking energy: -87.160
Base-Backbone interact. energy: 0.844
local terms energy: -78.322308
where:
bonds (distance) C4'-P energy: -14.960
bonds (distance) P-C4' energy: -15.984
flat angles C4'-P-C4' energy: -21.368
flat angles P-C4'-P energy: -10.027
tors. eta vs tors. theta energy: -15.983
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: 4
=====================================
Write number: 35
Temperature: 1.028571
Total energy: -276.001731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.001731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.470551 (E_RNA)
where:
Base-Base interactions energy: -196.079
where: short stacking energy: -81.312
Base-Backbone interact. energy: -0.201
local terms energy: -80.190559
where:
bonds (distance) C4'-P energy: -17.331
bonds (distance) P-C4' energy: -22.427
flat angles C4'-P-C4' energy: -11.625
flat angles P-C4'-P energy: -10.082
tors. eta vs tors. theta energy: -18.726
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 35
Temperature: 1.092857
Total energy: -244.082931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.082931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.532213 (E_RNA)
where:
Base-Base interactions energy: -171.140
where: short stacking energy: -74.833
Base-Backbone interact. energy: -0.540
local terms energy: -77.852125
where:
bonds (distance) C4'-P energy: -15.382
bonds (distance) P-C4' energy: -19.387
flat angles C4'-P-C4' energy: -16.584
flat angles P-C4'-P energy: -11.986
tors. eta vs tors. theta energy: -14.513
Dist. restrs. and SS energy: 5.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 35
Temperature: 1.157143
Total energy: -210.810091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.810091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.112737 (E_RNA)
where:
Base-Base interactions energy: -139.943
where: short stacking energy: -54.902
Base-Backbone interact. energy: -0.525
local terms energy: -73.644310
where:
bonds (distance) C4'-P energy: -15.619
bonds (distance) P-C4' energy: -16.139
flat angles C4'-P-C4' energy: -17.152
flat angles P-C4'-P energy: -12.186
tors. eta vs tors. theta energy: -12.548
Dist. restrs. and SS energy: 3.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 35
Temperature: 1.221429
Total energy: -230.990052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.990052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.678283 (E_RNA)
where:
Base-Base interactions energy: -163.639
where: short stacking energy: -62.571
Base-Backbone interact. energy: -0.856
local terms energy: -68.183651
where:
bonds (distance) C4'-P energy: -12.166
bonds (distance) P-C4' energy: -17.046
flat angles C4'-P-C4' energy: -15.440
flat angles P-C4'-P energy: -11.387
tors. eta vs tors. theta energy: -12.145
Dist. restrs. and SS energy: 1.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 35
Temperature: 1.285714
Total energy: -233.694867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.694867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.801113 (E_RNA)
where:
Base-Base interactions energy: -174.600
where: short stacking energy: -59.957
Base-Backbone interact. energy: -0.756
local terms energy: -58.444614
where:
bonds (distance) C4'-P energy: -16.710
bonds (distance) P-C4' energy: -14.663
flat angles C4'-P-C4' energy: -14.024
flat angles P-C4'-P energy: -8.055
tors. eta vs tors. theta energy: -4.993
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: 8, replica: 1
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -191.682674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.682674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.753031 (E_RNA)
where:
Base-Base interactions energy: -126.025
where: short stacking energy: -56.444
Base-Backbone interact. energy: -1.401
local terms energy: -68.327810
where:
bonds (distance) C4'-P energy: -16.632
bonds (distance) P-C4' energy: -16.245
flat angles C4'-P-C4' energy: -15.303
flat angles P-C4'-P energy: -9.584
tors. eta vs tors. theta energy: -10.562
Dist. restrs. and SS energy: 4.070 (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: 2
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -305.884740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.884740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.769287 (E_RNA)
where:
Base-Base interactions energy: -226.921
where: short stacking energy: -81.759
Base-Backbone interact. energy: -0.980
local terms energy: -78.868018
where:
bonds (distance) C4'-P energy: -19.840
bonds (distance) P-C4' energy: -17.191
flat angles C4'-P-C4' energy: -17.150
flat angles P-C4'-P energy: -4.854
tors. eta vs tors. theta energy: -19.832
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: 2, replica: 8
=====================================
Write number: 36
Temperature: 0.964286
Total energy: -268.831989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.831989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.070400 (E_RNA)
where:
Base-Base interactions energy: -185.609
where: short stacking energy: -71.706
Base-Backbone interact. energy: -0.611
local terms energy: -82.850232
where:
bonds (distance) C4'-P energy: -18.857
bonds (distance) P-C4' energy: -21.437
flat angles C4'-P-C4' energy: -20.900
flat angles P-C4'-P energy: -10.321
tors. eta vs tors. theta energy: -11.335
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: 4
=====================================
Write number: 36
Temperature: 1.028571
Total energy: -266.212142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.212142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.630924 (E_RNA)
where:
Base-Base interactions energy: -197.274
where: short stacking energy: -76.660
Base-Backbone interact. energy: -0.119
local terms energy: -69.237748
where:
bonds (distance) C4'-P energy: -17.292
bonds (distance) P-C4' energy: -14.722
flat angles C4'-P-C4' energy: -12.091
flat angles P-C4'-P energy: -10.812
tors. eta vs tors. theta energy: -14.321
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 36
Temperature: 1.092857
Total energy: -260.466363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.466363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.393525 (E_RNA)
where:
Base-Base interactions energy: -183.930
where: short stacking energy: -67.588
Base-Backbone interact. energy: -1.113
local terms energy: -78.350901
where:
bonds (distance) C4'-P energy: -18.681
bonds (distance) P-C4' energy: -17.804
flat angles C4'-P-C4' energy: -13.433
flat angles P-C4'-P energy: -16.931
tors. eta vs tors. theta energy: -11.502
Dist. restrs. and SS energy: 2.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 36
Temperature: 1.157143
Total energy: -223.664074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.664074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.210032 (E_RNA)
where:
Base-Base interactions energy: -156.158
where: short stacking energy: -60.947
Base-Backbone interact. energy: 0.442
local terms energy: -68.493505
where:
bonds (distance) C4'-P energy: -14.571
bonds (distance) P-C4' energy: -18.416
flat angles C4'-P-C4' energy: -14.058
flat angles P-C4'-P energy: -9.448
tors. eta vs tors. theta energy: -12.001
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 36
Temperature: 1.221429
Total energy: -213.872847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.872847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.409757 (E_RNA)
where:
Base-Base interactions energy: -153.392
where: short stacking energy: -59.293
Base-Backbone interact. energy: -1.026
local terms energy: -63.991569
where:
bonds (distance) C4'-P energy: -15.677
bonds (distance) P-C4' energy: -10.423
flat angles C4'-P-C4' energy: -16.036
flat angles P-C4'-P energy: -9.422
tors. eta vs tors. theta energy: -12.433
Dist. restrs. and SS energy: 4.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 36
Temperature: 1.285714
Total energy: -238.813750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.813750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.115393 (E_RNA)
where:
Base-Base interactions energy: -175.004
where: short stacking energy: -60.224
Base-Backbone interact. energy: -0.391
local terms energy: -63.720172
where:
bonds (distance) C4'-P energy: -14.031
bonds (distance) P-C4' energy: -17.264
flat angles C4'-P-C4' energy: -14.446
flat angles P-C4'-P energy: -7.042
tors. eta vs tors. theta energy: -10.937
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: 1
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -208.985458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.985458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.769453 (E_RNA)
where:
Base-Base interactions energy: -153.017
where: short stacking energy: -54.318
Base-Backbone interact. energy: 1.589
local terms energy: -60.340880
where:
bonds (distance) C4'-P energy: -14.615
bonds (distance) P-C4' energy: -19.626
flat angles C4'-P-C4' energy: -11.619
flat angles P-C4'-P energy: -9.155
tors. eta vs tors. theta energy: -5.326
Dist. restrs. and SS energy: 2.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -307.203007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.203007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.542454 (E_RNA)
where:
Base-Base interactions energy: -224.730
where: short stacking energy: -86.957
Base-Backbone interact. energy: -0.352
local terms energy: -85.459952
where:
bonds (distance) C4'-P energy: -15.166
bonds (distance) P-C4' energy: -20.631
flat angles C4'-P-C4' energy: -21.788
flat angles P-C4'-P energy: -6.852
tors. eta vs tors. theta energy: -21.023
Dist. restrs. and SS energy: 3.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 37
Temperature: 0.964286
Total energy: -278.528255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.528255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.846292 (E_RNA)
where:
Base-Base interactions energy: -200.738
where: short stacking energy: -78.893
Base-Backbone interact. energy: -0.145
local terms energy: -77.963114
where:
bonds (distance) C4'-P energy: -16.234
bonds (distance) P-C4' energy: -17.598
flat angles C4'-P-C4' energy: -14.523
flat angles P-C4'-P energy: -10.354
tors. eta vs tors. theta energy: -19.254
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: 8
=====================================
Write number: 37
Temperature: 1.028571
Total energy: -281.087860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.087860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.354381 (E_RNA)
where:
Base-Base interactions energy: -205.353
where: short stacking energy: -81.873
Base-Backbone interact. energy: -0.838
local terms energy: -75.163569
where:
bonds (distance) C4'-P energy: -14.544
bonds (distance) P-C4' energy: -15.031
flat angles C4'-P-C4' energy: -16.151
flat angles P-C4'-P energy: -13.947
tors. eta vs tors. theta energy: -15.491
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 37
Temperature: 1.092857
Total energy: -274.179706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.179706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.073759 (E_RNA)
where:
Base-Base interactions energy: -194.759
where: short stacking energy: -81.679
Base-Backbone interact. energy: 0.089
local terms energy: -85.403849
where:
bonds (distance) C4'-P energy: -19.664
bonds (distance) P-C4' energy: -17.522
flat angles C4'-P-C4' energy: -17.771
flat angles P-C4'-P energy: -14.510
tors. eta vs tors. theta energy: -15.937
Dist. restrs. and SS energy: 5.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 37
Temperature: 1.157143
Total energy: -212.414428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.414428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.344800 (E_RNA)
where:
Base-Base interactions energy: -146.421
where: short stacking energy: -56.968
Base-Backbone interact. energy: 1.001
local terms energy: -70.924871
where:
bonds (distance) C4'-P energy: -12.073
bonds (distance) P-C4' energy: -17.162
flat angles C4'-P-C4' energy: -18.901
flat angles P-C4'-P energy: -11.858
tors. eta vs tors. theta energy: -10.931
Dist. restrs. and SS energy: 3.930 (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: 5
=====================================
Write number: 37
Temperature: 1.221429
Total energy: -248.164150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.164150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.354260 (E_RNA)
where:
Base-Base interactions energy: -180.925
where: short stacking energy: -59.030
Base-Backbone interact. energy: -0.535
local terms energy: -66.893894
where:
bonds (distance) C4'-P energy: -16.015
bonds (distance) P-C4' energy: -14.357
flat angles C4'-P-C4' energy: -19.408
flat angles P-C4'-P energy: -11.036
tors. eta vs tors. theta energy: -6.076
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: 7
=====================================
Write number: 37
Temperature: 1.285714
Total energy: -190.409011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.409011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.836555 (E_RNA)
where:
Base-Base interactions energy: -128.779
where: short stacking energy: -44.902
Base-Backbone interact. energy: -2.122
local terms energy: -61.935826
where:
bonds (distance) C4'-P energy: -18.408
bonds (distance) P-C4' energy: -17.842
flat angles C4'-P-C4' energy: -11.893
flat angles P-C4'-P energy: -7.453
tors. eta vs tors. theta energy: -6.339
Dist. restrs. and SS energy: 2.428 (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: 1
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -208.433578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.433578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.992179 (E_RNA)
where:
Base-Base interactions energy: -144.890
where: short stacking energy: -53.029
Base-Backbone interact. energy: -0.341
local terms energy: -64.761345
where:
bonds (distance) C4'-P energy: -15.045
bonds (distance) P-C4' energy: -19.282
flat angles C4'-P-C4' energy: -10.515
flat angles P-C4'-P energy: -5.266
tors. eta vs tors. theta energy: -14.653
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: 1, replica: 2
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -310.707576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.707576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.486059 (E_RNA)
where:
Base-Base interactions energy: -227.229
where: short stacking energy: -80.723
Base-Backbone interact. energy: -1.684
local terms energy: -82.573285
where:
bonds (distance) C4'-P energy: -18.392
bonds (distance) P-C4' energy: -21.218
flat angles C4'-P-C4' energy: -11.898
flat angles P-C4'-P energy: -12.206
tors. eta vs tors. theta energy: -18.860
Dist. restrs. and SS energy: 0.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 38
Temperature: 0.964286
Total energy: -267.342516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.342516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.534935 (E_RNA)
where:
Base-Base interactions energy: -184.690
where: short stacking energy: -75.900
Base-Backbone interact. energy: 2.327
local terms energy: -85.172641
where:
bonds (distance) C4'-P energy: -18.098
bonds (distance) P-C4' energy: -18.907
flat angles C4'-P-C4' energy: -18.801
flat angles P-C4'-P energy: -13.737
tors. eta vs tors. theta energy: -15.630
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: 3, replica: 8
=====================================
Write number: 38
Temperature: 1.028571
Total energy: -283.186252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.186252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.344622 (E_RNA)
where:
Base-Base interactions energy: -199.082
where: short stacking energy: -80.531
Base-Backbone interact. energy: -0.135
local terms energy: -84.127191
where:
bonds (distance) C4'-P energy: -16.275
bonds (distance) P-C4' energy: -21.274
flat angles C4'-P-C4' energy: -19.532
flat angles P-C4'-P energy: -11.945
tors. eta vs tors. theta energy: -15.101
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: 38
Temperature: 1.092857
Total energy: -253.723786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.723786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.773843 (E_RNA)
where:
Base-Base interactions energy: -187.213
where: short stacking energy: -77.328
Base-Backbone interact. energy: 0.900
local terms energy: -72.460904
where:
bonds (distance) C4'-P energy: -15.857
bonds (distance) P-C4' energy: -19.271
flat angles C4'-P-C4' energy: -15.957
flat angles P-C4'-P energy: -4.395
tors. eta vs tors. theta energy: -16.980
Dist. restrs. and SS energy: 5.050 (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: 5
=====================================
Write number: 38
Temperature: 1.157143
Total energy: -258.572815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.572815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.677938 (E_RNA)
where:
Base-Base interactions energy: -180.609
where: short stacking energy: -76.471
Base-Backbone interact. energy: -0.250
local terms energy: -77.818980
where:
bonds (distance) C4'-P energy: -20.714
bonds (distance) P-C4' energy: -16.472
flat angles C4'-P-C4' energy: -19.067
flat angles P-C4'-P energy: -10.921
tors. eta vs tors. theta energy: -10.644
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 38
Temperature: 1.221429
Total energy: -235.389595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.389595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.953599 (E_RNA)
where:
Base-Base interactions energy: -165.974
where: short stacking energy: -68.748
Base-Backbone interact. energy: -2.533
local terms energy: -70.446398
where:
bonds (distance) C4'-P energy: -16.123
bonds (distance) P-C4' energy: -15.278
flat angles C4'-P-C4' energy: -16.796
flat angles P-C4'-P energy: -5.475
tors. eta vs tors. theta energy: -16.774
Dist. restrs. and SS energy: 3.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 38
Temperature: 1.285714
Total energy: -194.804163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.804163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.894863 (E_RNA)
where:
Base-Base interactions energy: -134.376
where: short stacking energy: -54.157
Base-Backbone interact. energy: -1.817
local terms energy: -64.701592
where:
bonds (distance) C4'-P energy: -15.650
bonds (distance) P-C4' energy: -16.849
flat angles C4'-P-C4' energy: -13.831
flat angles P-C4'-P energy: -7.744
tors. eta vs tors. theta energy: -10.628
Dist. restrs. and SS energy: 6.091 (S_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: 38
Temperature: 1.350000
Total energy: -197.455028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.455028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.249564 (E_RNA)
where:
Base-Base interactions energy: -153.398
where: short stacking energy: -55.732
Base-Backbone interact. energy: 0.906
local terms energy: -49.757355
where:
bonds (distance) C4'-P energy: -12.776
bonds (distance) P-C4' energy: -9.755
flat angles C4'-P-C4' energy: -11.012
flat angles P-C4'-P energy: -12.885
tors. eta vs tors. theta energy: -3.329
Dist. restrs. and SS energy: 4.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -301.304651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.304651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.405723 (E_RNA)
where:
Base-Base interactions energy: -217.596
where: short stacking energy: -79.125
Base-Backbone interact. energy: -1.089
local terms energy: -83.720912
where:
bonds (distance) C4'-P energy: -20.599
bonds (distance) P-C4' energy: -20.617
flat angles C4'-P-C4' energy: -14.828
flat angles P-C4'-P energy: -10.873
tors. eta vs tors. theta energy: -16.804
Dist. restrs. and SS energy: 1.101 (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: 8
=====================================
Write number: 39
Temperature: 0.964286
Total energy: -277.397662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.397662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.397662 (E_RNA)
where:
Base-Base interactions energy: -198.399
where: short stacking energy: -74.089
Base-Backbone interact. energy: -0.163
local terms energy: -78.835916
where:
bonds (distance) C4'-P energy: -9.456
bonds (distance) P-C4' energy: -21.391
flat angles C4'-P-C4' energy: -18.587
flat angles P-C4'-P energy: -14.261
tors. eta vs tors. theta energy: -15.141
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: 39
Temperature: 1.028571
Total energy: -261.576789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.576789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.662946 (E_RNA)
where:
Base-Base interactions energy: -185.675
where: short stacking energy: -77.022
Base-Backbone interact. energy: -0.339
local terms energy: -76.648654
where:
bonds (distance) C4'-P energy: -18.213
bonds (distance) P-C4' energy: -16.379
flat angles C4'-P-C4' energy: -13.932
flat angles P-C4'-P energy: -12.404
tors. eta vs tors. theta energy: -15.721
Dist. restrs. and SS energy: 1.086 (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: 39
Temperature: 1.092857
Total energy: -262.191907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.191907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.506378 (E_RNA)
where:
Base-Base interactions energy: -187.076
where: short stacking energy: -67.055
Base-Backbone interact. energy: 0.039
local terms energy: -75.469257
where:
bonds (distance) C4'-P energy: -14.081
bonds (distance) P-C4' energy: -20.882
flat angles C4'-P-C4' energy: -17.901
flat angles P-C4'-P energy: -11.021
tors. eta vs tors. theta energy: -11.584
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 39
Temperature: 1.157143
Total energy: -235.374316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.374316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.720319 (E_RNA)
where:
Base-Base interactions energy: -168.924
where: short stacking energy: -65.650
Base-Backbone interact. energy: -0.445
local terms energy: -66.351193
where:
bonds (distance) C4'-P energy: -16.126
bonds (distance) P-C4' energy: -14.976
flat angles C4'-P-C4' energy: -13.888
flat angles P-C4'-P energy: -9.584
tors. eta vs tors. theta energy: -11.777
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: 6, replica: 3
=====================================
Write number: 39
Temperature: 1.221429
Total energy: -227.792816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.792816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.191033 (E_RNA)
where:
Base-Base interactions energy: -152.567
where: short stacking energy: -60.265
Base-Backbone interact. energy: -0.960
local terms energy: -78.664116
where:
bonds (distance) C4'-P energy: -16.344
bonds (distance) P-C4' energy: -18.178
flat angles C4'-P-C4' energy: -18.276
flat angles P-C4'-P energy: -15.889
tors. eta vs tors. theta energy: -9.977
Dist. restrs. and SS energy: 4.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 39
Temperature: 1.285714
Total energy: -181.138700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.138700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.284777 (E_RNA)
where:
Base-Base interactions energy: -116.575
where: short stacking energy: -44.666
Base-Backbone interact. energy: -0.522
local terms energy: -68.188050
where:
bonds (distance) C4'-P energy: -16.838
bonds (distance) P-C4' energy: -15.826
flat angles C4'-P-C4' energy: -16.076
flat angles P-C4'-P energy: -8.587
tors. eta vs tors. theta energy: -10.862
Dist. restrs. and SS energy: 4.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -215.148688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.148688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.352482 (E_RNA)
where:
Base-Base interactions energy: -156.980
where: short stacking energy: -59.847
Base-Backbone interact. energy: -0.638
local terms energy: -61.734025
where:
bonds (distance) C4'-P energy: -11.011
bonds (distance) P-C4' energy: -21.045
flat angles C4'-P-C4' energy: -19.105
flat angles P-C4'-P energy: -1.760
tors. eta vs tors. theta energy: -8.813
Dist. restrs. and SS energy: 4.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -292.382005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.382005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.400401 (E_RNA)
where:
Base-Base interactions energy: -203.687
where: short stacking energy: -85.285
Base-Backbone interact. energy: -0.522
local terms energy: -88.191321
where:
bonds (distance) C4'-P energy: -20.944
bonds (distance) P-C4' energy: -18.216
flat angles C4'-P-C4' energy: -19.759
flat angles P-C4'-P energy: -12.729
tors. eta vs tors. theta energy: -16.542
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: 40
Temperature: 0.964286
Total energy: -305.291862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.291862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.405998 (E_RNA)
where:
Base-Base interactions energy: -220.017
where: short stacking energy: -83.073
Base-Backbone interact. energy: -0.708
local terms energy: -87.681018
where:
bonds (distance) C4'-P energy: -17.551
bonds (distance) P-C4' energy: -22.663
flat angles C4'-P-C4' energy: -15.422
flat angles P-C4'-P energy: -12.283
tors. eta vs tors. theta energy: -19.762
Dist. restrs. and SS energy: 3.114 (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: 4
=====================================
Write number: 40
Temperature: 1.028571
Total energy: -274.160778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.160778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.829247 (E_RNA)
where:
Base-Base interactions energy: -191.774
where: short stacking energy: -76.633
Base-Backbone interact. energy: -0.851
local terms energy: -82.203876
where:
bonds (distance) C4'-P energy: -22.352
bonds (distance) P-C4' energy: -12.318
flat angles C4'-P-C4' energy: -21.793
flat angles P-C4'-P energy: -8.954
tors. eta vs tors. theta energy: -16.787
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 40
Temperature: 1.092857
Total energy: -264.212801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.212801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.410074 (E_RNA)
where:
Base-Base interactions energy: -175.433
where: short stacking energy: -64.922
Base-Backbone interact. energy: -0.465
local terms energy: -88.512037
where:
bonds (distance) C4'-P energy: -19.262
bonds (distance) P-C4' energy: -17.726
flat angles C4'-P-C4' energy: -20.040
flat angles P-C4'-P energy: -17.681
tors. eta vs tors. theta energy: -13.804
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 40
Temperature: 1.157143
Total energy: -238.481360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.481360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.957840 (E_RNA)
where:
Base-Base interactions energy: -168.426
where: short stacking energy: -59.607
Base-Backbone interact. energy: -0.599
local terms energy: -72.932604
where:
bonds (distance) C4'-P energy: -18.257
bonds (distance) P-C4' energy: -16.153
flat angles C4'-P-C4' energy: -15.062
flat angles P-C4'-P energy: -12.897
tors. eta vs tors. theta energy: -10.565
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: 6, replica: 5
=====================================
Write number: 40
Temperature: 1.221429
Total energy: -241.053625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.053625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.380849 (E_RNA)
where:
Base-Base interactions energy: -172.800
where: short stacking energy: -62.774
Base-Backbone interact. energy: -0.789
local terms energy: -67.791381
where:
bonds (distance) C4'-P energy: -16.544
bonds (distance) P-C4' energy: -16.056
flat angles C4'-P-C4' energy: -13.608
flat angles P-C4'-P energy: -9.123
tors. eta vs tors. theta energy: -12.460
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 40
Temperature: 1.285714
Total energy: -222.148365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.148365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.399474 (E_RNA)
where:
Base-Base interactions energy: -159.919
where: short stacking energy: -57.182
Base-Backbone interact. energy: -0.542
local terms energy: -63.938075
where:
bonds (distance) C4'-P energy: -18.165
bonds (distance) P-C4' energy: -19.192
flat angles C4'-P-C4' energy: -10.870
flat angles P-C4'-P energy: -9.396
tors. eta vs tors. theta energy: -6.315
Dist. restrs. and SS energy: 2.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -200.689109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.689109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.764046 (E_RNA)
where:
Base-Base interactions energy: -137.166
where: short stacking energy: -54.310
Base-Backbone interact. energy: -0.896
local terms energy: -70.701936
where:
bonds (distance) C4'-P energy: -14.115
bonds (distance) P-C4' energy: -16.653
flat angles C4'-P-C4' energy: -15.240
flat angles P-C4'-P energy: -11.164
tors. eta vs tors. theta energy: -13.530
Dist. restrs. and SS energy: 8.075 (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: 8
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -286.822058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.822058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.966633 (E_RNA)
where:
Base-Base interactions energy: -203.242
where: short stacking energy: -83.598
Base-Backbone interact. energy: 0.015
local terms energy: -83.739804
where:
bonds (distance) C4'-P energy: -15.112
bonds (distance) P-C4' energy: -20.612
flat angles C4'-P-C4' energy: -20.568
flat angles P-C4'-P energy: -11.368
tors. eta vs tors. theta energy: -16.080
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 41
Temperature: 0.964286
Total energy: -288.740558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.740558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.401532 (E_RNA)
where:
Base-Base interactions energy: -210.765
where: short stacking energy: -76.534
Base-Backbone interact. energy: -0.619
local terms energy: -80.017295
where:
bonds (distance) C4'-P energy: -19.244
bonds (distance) P-C4' energy: -18.317
flat angles C4'-P-C4' energy: -16.353
flat angles P-C4'-P energy: -8.132
tors. eta vs tors. theta energy: -17.971
Dist. restrs. and SS energy: 2.661 (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: 41
Temperature: 1.028571
Total energy: -277.706045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.706045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.216215 (E_RNA)
where:
Base-Base interactions energy: -188.194
where: short stacking energy: -83.742
Base-Backbone interact. energy: -1.038
local terms energy: -89.984846
where:
bonds (distance) C4'-P energy: -18.872
bonds (distance) P-C4' energy: -20.549
flat angles C4'-P-C4' energy: -21.279
flat angles P-C4'-P energy: -13.494
tors. eta vs tors. theta energy: -15.791
Dist. restrs. and SS energy: 1.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 41
Temperature: 1.092857
Total energy: -289.111544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.111544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.129386 (E_RNA)
where:
Base-Base interactions energy: -210.902
where: short stacking energy: -79.306
Base-Backbone interact. energy: 4.587
local terms energy: -82.815078
where:
bonds (distance) C4'-P energy: -14.143
bonds (distance) P-C4' energy: -16.353
flat angles C4'-P-C4' energy: -22.309
flat angles P-C4'-P energy: -14.949
tors. eta vs tors. theta energy: -15.061
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 41
Temperature: 1.157143
Total energy: -248.349490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.349490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.973409 (E_RNA)
where:
Base-Base interactions energy: -179.041
where: short stacking energy: -61.743
Base-Backbone interact. energy: -0.523
local terms energy: -72.410037
where:
bonds (distance) C4'-P energy: -16.077
bonds (distance) P-C4' energy: -16.434
flat angles C4'-P-C4' energy: -17.819
flat angles P-C4'-P energy: -13.614
tors. eta vs tors. theta energy: -8.465
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: 6, replica: 5
=====================================
Write number: 41
Temperature: 1.221429
Total energy: -241.540757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.540757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.998113 (E_RNA)
where:
Base-Base interactions energy: -174.268
where: short stacking energy: -70.371
Base-Backbone interact. energy: -1.051
local terms energy: -66.678924
where:
bonds (distance) C4'-P energy: -16.563
bonds (distance) P-C4' energy: -13.826
flat angles C4'-P-C4' energy: -19.184
flat angles P-C4'-P energy: -3.120
tors. eta vs tors. theta energy: -13.987
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: 7, replica: 1
=====================================
Write number: 41
Temperature: 1.285714
Total energy: -226.843109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.843109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.794774 (E_RNA)
where:
Base-Base interactions energy: -169.951
where: short stacking energy: -62.472
Base-Backbone interact. energy: 1.602
local terms energy: -63.445842
where:
bonds (distance) C4'-P energy: -16.710
bonds (distance) P-C4' energy: -16.233
flat angles C4'-P-C4' energy: -13.794
flat angles P-C4'-P energy: -10.522
tors. eta vs tors. theta energy: -6.187
Dist. restrs. and SS energy: 4.952 (S_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: 41
Temperature: 1.350000
Total energy: -187.079348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.079348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.060788 (E_RNA)
where:
Base-Base interactions energy: -137.957
where: short stacking energy: -55.473
Base-Backbone interact. energy: -0.216
local terms energy: -52.887858
where:
bonds (distance) C4'-P energy: -9.217
bonds (distance) P-C4' energy: -20.059
flat angles C4'-P-C4' energy: -9.278
flat angles P-C4'-P energy: -9.463
tors. eta vs tors. theta energy: -4.871
Dist. restrs. and SS energy: 3.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -302.440794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.440794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.152374 (E_RNA)
where:
Base-Base interactions energy: -216.006
where: short stacking energy: -80.689
Base-Backbone interact. energy: 1.662
local terms energy: -89.809027
where:
bonds (distance) C4'-P energy: -19.889
bonds (distance) P-C4' energy: -20.854
flat angles C4'-P-C4' energy: -14.532
flat angles P-C4'-P energy: -14.839
tors. eta vs tors. theta energy: -19.695
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: 2, replica: 8
=====================================
Write number: 42
Temperature: 0.964286
Total energy: -292.625673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.625673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.876979 (E_RNA)
where:
Base-Base interactions energy: -205.610
where: short stacking energy: -77.279
Base-Backbone interact. energy: -0.021
local terms energy: -87.246104
where:
bonds (distance) C4'-P energy: -17.422
bonds (distance) P-C4' energy: -18.131
flat angles C4'-P-C4' energy: -21.017
flat angles P-C4'-P energy: -14.671
tors. eta vs tors. theta energy: -16.004
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 42
Temperature: 1.028571
Total energy: -271.036833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.036833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.403225 (E_RNA)
where:
Base-Base interactions energy: -189.277
where: short stacking energy: -67.476
Base-Backbone interact. energy: -0.183
local terms energy: -82.942890
where:
bonds (distance) C4'-P energy: -18.950
bonds (distance) P-C4' energy: -19.189
flat angles C4'-P-C4' energy: -20.377
flat angles P-C4'-P energy: -13.378
tors. eta vs tors. theta energy: -11.049
Dist. restrs. and SS energy: 1.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 42
Temperature: 1.092857
Total energy: -273.198574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.198574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.845014 (E_RNA)
where:
Base-Base interactions energy: -197.348
where: short stacking energy: -65.996
Base-Backbone interact. energy: -0.141
local terms energy: -76.356343
where:
bonds (distance) C4'-P energy: -17.555
bonds (distance) P-C4' energy: -17.812
flat angles C4'-P-C4' energy: -14.061
flat angles P-C4'-P energy: -11.733
tors. eta vs tors. theta energy: -15.196
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 42
Temperature: 1.157143
Total energy: -256.276425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.276425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.400043 (E_RNA)
where:
Base-Base interactions energy: -177.197
where: short stacking energy: -65.264
Base-Backbone interact. energy: -0.498
local terms energy: -81.704392
where:
bonds (distance) C4'-P energy: -10.372
bonds (distance) P-C4' energy: -24.713
flat angles C4'-P-C4' energy: -19.834
flat angles P-C4'-P energy: -9.465
tors. eta vs tors. theta energy: -17.321
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: 6, replica: 5
=====================================
Write number: 42
Temperature: 1.221429
Total energy: -234.965976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.965976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.468960 (E_RNA)
where:
Base-Base interactions energy: -162.065
where: short stacking energy: -58.320
Base-Backbone interact. energy: -0.224
local terms energy: -73.179949
where:
bonds (distance) C4'-P energy: -20.117
bonds (distance) P-C4' energy: -15.838
flat angles C4'-P-C4' energy: -16.204
flat angles P-C4'-P energy: -13.511
tors. eta vs tors. theta energy: -7.510
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 42
Temperature: 1.285714
Total energy: -189.383123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.383123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.953934 (E_RNA)
where:
Base-Base interactions energy: -131.641
where: short stacking energy: -53.688
Base-Backbone interact. energy: 0.545
local terms energy: -61.857934
where:
bonds (distance) C4'-P energy: -13.316
bonds (distance) P-C4' energy: -20.229
flat angles C4'-P-C4' energy: -18.480
flat angles P-C4'-P energy: -7.470
tors. eta vs tors. theta energy: -2.363
Dist. restrs. and SS energy: 3.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -208.975842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.975842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.016070 (E_RNA)
where:
Base-Base interactions energy: -151.209
where: short stacking energy: -56.099
Base-Backbone interact. energy: -0.873
local terms energy: -57.933951
where:
bonds (distance) C4'-P energy: -16.611
bonds (distance) P-C4' energy: -12.202
flat angles C4'-P-C4' energy: -15.372
flat angles P-C4'-P energy: -5.397
tors. eta vs tors. theta energy: -8.351
Dist. restrs. and SS energy: 1.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -300.897027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.897027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.249610 (E_RNA)
where:
Base-Base interactions energy: -220.581
where: short stacking energy: -79.938
Base-Backbone interact. energy: -1.264
local terms energy: -80.404783
where:
bonds (distance) C4'-P energy: -17.087
bonds (distance) P-C4' energy: -17.422
flat angles C4'-P-C4' energy: -15.269
flat angles P-C4'-P energy: -10.247
tors. eta vs tors. theta energy: -20.380
Dist. restrs. and SS energy: 1.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 43
Temperature: 0.964286
Total energy: -278.650436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.650436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.673348 (E_RNA)
where:
Base-Base interactions energy: -201.629
where: short stacking energy: -78.017
Base-Backbone interact. energy: 0.484
local terms energy: -81.528640
where:
bonds (distance) C4'-P energy: -12.651
bonds (distance) P-C4' energy: -19.456
flat angles C4'-P-C4' energy: -19.977
flat angles P-C4'-P energy: -16.984
tors. eta vs tors. theta energy: -12.460
Dist. restrs. and SS energy: 4.023 (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: 8
=====================================
Write number: 43
Temperature: 1.028571
Total energy: -287.563505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.563505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.111207 (E_RNA)
where:
Base-Base interactions energy: -198.775
where: short stacking energy: -82.738
Base-Backbone interact. energy: -0.106
local terms energy: -89.230404
where:
bonds (distance) C4'-P energy: -19.232
bonds (distance) P-C4' energy: -19.167
flat angles C4'-P-C4' energy: -22.558
flat angles P-C4'-P energy: -9.890
tors. eta vs tors. theta energy: -18.384
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: 4, replica: 4
=====================================
Write number: 43
Temperature: 1.092857
Total energy: -272.326906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.326906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.702677 (E_RNA)
where:
Base-Base interactions energy: -200.996
where: short stacking energy: -79.969
Base-Backbone interact. energy: -0.796
local terms energy: -70.910308
where:
bonds (distance) C4'-P energy: -13.609
bonds (distance) P-C4' energy: -17.926
flat angles C4'-P-C4' energy: -12.358
flat angles P-C4'-P energy: -10.998
tors. eta vs tors. theta energy: -16.019
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 43
Temperature: 1.157143
Total energy: -245.351764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.351764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.399726 (E_RNA)
where:
Base-Base interactions energy: -163.345
where: short stacking energy: -59.892
Base-Backbone interact. energy: -0.319
local terms energy: -85.736531
where:
bonds (distance) C4'-P energy: -21.513
bonds (distance) P-C4' energy: -16.451
flat angles C4'-P-C4' energy: -20.169
flat angles P-C4'-P energy: -15.773
tors. eta vs tors. theta energy: -11.830
Dist. restrs. and SS energy: 4.048 (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: 5
=====================================
Write number: 43
Temperature: 1.221429
Total energy: -232.507777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.507777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.003444 (E_RNA)
where:
Base-Base interactions energy: -173.107
where: short stacking energy: -73.418
Base-Backbone interact. energy: 9.032
local terms energy: -68.928293
where:
bonds (distance) C4'-P energy: -16.196
bonds (distance) P-C4' energy: -18.692
flat angles C4'-P-C4' energy: -12.184
flat angles P-C4'-P energy: -8.023
tors. eta vs tors. theta energy: -13.832
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 43
Temperature: 1.285714
Total energy: -190.451096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.451096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.491200 (E_RNA)
where:
Base-Base interactions energy: -137.693
where: short stacking energy: -50.517
Base-Backbone interact. energy: 5.099
local terms energy: -64.897222
where:
bonds (distance) C4'-P energy: -16.820
bonds (distance) P-C4' energy: -14.832
flat angles C4'-P-C4' energy: -14.968
flat angles P-C4'-P energy: -11.967
tors. eta vs tors. theta energy: -6.309
Dist. restrs. and SS energy: 7.040 (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: 1
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -240.991053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.991053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.485125 (E_RNA)
where:
Base-Base interactions energy: -176.491
where: short stacking energy: -60.358
Base-Backbone interact. energy: 2.299
local terms energy: -67.293334
where:
bonds (distance) C4'-P energy: -17.332
bonds (distance) P-C4' energy: -14.727
flat angles C4'-P-C4' energy: -15.993
flat angles P-C4'-P energy: -9.580
tors. eta vs tors. theta energy: -9.661
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: 1, replica: 2
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -303.025839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.025839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.812499 (E_RNA)
where:
Base-Base interactions energy: -212.505
where: short stacking energy: -80.145
Base-Backbone interact. energy: -1.259
local terms energy: -92.047844
where:
bonds (distance) C4'-P energy: -18.350
bonds (distance) P-C4' energy: -21.903
flat angles C4'-P-C4' energy: -17.346
flat angles P-C4'-P energy: -14.138
tors. eta vs tors. theta energy: -20.311
Dist. restrs. and SS energy: 2.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 44
Temperature: 0.964286
Total energy: -281.111992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.111992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.797033 (E_RNA)
where:
Base-Base interactions energy: -208.931
where: short stacking energy: -69.992
Base-Backbone interact. energy: 0.605
local terms energy: -76.470590
where:
bonds (distance) C4'-P energy: -16.773
bonds (distance) P-C4' energy: -16.897
flat angles C4'-P-C4' energy: -17.868
flat angles P-C4'-P energy: -14.358
tors. eta vs tors. theta energy: -10.575
Dist. restrs. and SS energy: 3.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 44
Temperature: 1.028571
Total energy: -291.122244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.122244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.264374 (E_RNA)
where:
Base-Base interactions energy: -201.357
where: short stacking energy: -87.303
Base-Backbone interact. energy: -0.266
local terms energy: -89.641493
where:
bonds (distance) C4'-P energy: -16.657
bonds (distance) P-C4' energy: -20.499
flat angles C4'-P-C4' energy: -21.288
flat angles P-C4'-P energy: -11.743
tors. eta vs tors. theta energy: -19.456
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: 4
=====================================
Write number: 44
Temperature: 1.092857
Total energy: -280.544931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.544931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.799250 (E_RNA)
where:
Base-Base interactions energy: -210.776
where: short stacking energy: -81.120
Base-Backbone interact. energy: -0.256
local terms energy: -69.767625
where:
bonds (distance) C4'-P energy: -16.644
bonds (distance) P-C4' energy: -20.805
flat angles C4'-P-C4' energy: -12.574
flat angles P-C4'-P energy: -0.376
tors. eta vs tors. theta energy: -19.368
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 44
Temperature: 1.157143
Total energy: -249.199642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.199642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.448772 (E_RNA)
where:
Base-Base interactions energy: -174.645
where: short stacking energy: -70.168
Base-Backbone interact. energy: -0.094
local terms energy: -74.709684
where:
bonds (distance) C4'-P energy: -15.807
bonds (distance) P-C4' energy: -19.425
flat angles C4'-P-C4' energy: -19.535
flat angles P-C4'-P energy: -11.098
tors. eta vs tors. theta energy: -8.846
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 44
Temperature: 1.221429
Total energy: -233.524539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.524539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.762915 (E_RNA)
where:
Base-Base interactions energy: -166.230
where: short stacking energy: -70.724
Base-Backbone interact. energy: 1.634
local terms energy: -69.166679
where:
bonds (distance) C4'-P energy: -12.608
bonds (distance) P-C4' energy: -18.241
flat angles C4'-P-C4' energy: -16.160
flat angles P-C4'-P energy: -8.325
tors. eta vs tors. theta energy: -13.832
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 44
Temperature: 1.285714
Total energy: -255.402671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.402671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.407539 (E_RNA)
where:
Base-Base interactions energy: -186.820
where: short stacking energy: -61.872
Base-Backbone interact. energy: -1.021
local terms energy: -67.566516
where:
bonds (distance) C4'-P energy: -15.116
bonds (distance) P-C4' energy: -14.444
flat angles C4'-P-C4' energy: -12.891
flat angles P-C4'-P energy: -14.134
tors. eta vs tors. theta energy: -10.982
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: 8, replica: 7
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -185.800759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.800759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.431029 (E_RNA)
where:
Base-Base interactions energy: -125.385
where: short stacking energy: -51.093
Base-Backbone interact. energy: 0.242
local terms energy: -66.287980
where:
bonds (distance) C4'-P energy: -17.012
bonds (distance) P-C4' energy: -23.657
flat angles C4'-P-C4' energy: -16.666
flat angles P-C4'-P energy: -3.196
tors. eta vs tors. theta energy: -5.757
Dist. restrs. and SS energy: 5.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -308.077398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.077398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.107509 (E_RNA)
where:
Base-Base interactions energy: -220.106
where: short stacking energy: -84.106
Base-Backbone interact. energy: -0.456
local terms energy: -89.544985
where:
bonds (distance) C4'-P energy: -22.379
bonds (distance) P-C4' energy: -19.967
flat angles C4'-P-C4' energy: -14.085
flat angles P-C4'-P energy: -11.375
tors. eta vs tors. theta energy: -21.739
Dist. restrs. and SS energy: 2.030 (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: 8
=====================================
Write number: 45
Temperature: 0.964286
Total energy: -302.586349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.586349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.872218 (E_RNA)
where:
Base-Base interactions energy: -213.237
where: short stacking energy: -93.977
Base-Backbone interact. energy: 0.105
local terms energy: -89.740912
where:
bonds (distance) C4'-P energy: -19.363
bonds (distance) P-C4' energy: -21.024
flat angles C4'-P-C4' energy: -19.318
flat angles P-C4'-P energy: -10.558
tors. eta vs tors. theta energy: -19.478
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 45
Temperature: 1.028571
Total energy: -279.428060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.428060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.573167 (E_RNA)
where:
Base-Base interactions energy: -206.110
where: short stacking energy: -58.461
Base-Backbone interact. energy: -1.304
local terms energy: -72.159494
where:
bonds (distance) C4'-P energy: -16.614
bonds (distance) P-C4' energy: -18.142
flat angles C4'-P-C4' energy: -16.694
flat angles P-C4'-P energy: -11.304
tors. eta vs tors. theta energy: -9.405
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: 4
=====================================
Write number: 45
Temperature: 1.092857
Total energy: -268.615287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.615287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.344858 (E_RNA)
where:
Base-Base interactions energy: -192.691
where: short stacking energy: -72.999
Base-Backbone interact. energy: -0.914
local terms energy: -75.739740
where:
bonds (distance) C4'-P energy: -15.070
bonds (distance) P-C4' energy: -17.624
flat angles C4'-P-C4' energy: -14.621
flat angles P-C4'-P energy: -11.193
tors. eta vs tors. theta energy: -17.232
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 45
Temperature: 1.157143
Total energy: -233.704247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.704247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.930800 (E_RNA)
where:
Base-Base interactions energy: -172.982
where: short stacking energy: -58.866
Base-Backbone interact. energy: -0.284
local terms energy: -60.665219
where:
bonds (distance) C4'-P energy: -6.778
bonds (distance) P-C4' energy: -19.171
flat angles C4'-P-C4' energy: -15.555
flat angles P-C4'-P energy: -10.424
tors. eta vs tors. theta energy: -8.737
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: 45
Temperature: 1.221429
Total energy: -259.733373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.733373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.817205 (E_RNA)
where:
Base-Base interactions energy: -181.675
where: short stacking energy: -70.826
Base-Backbone interact. energy: 0.347
local terms energy: -78.490089
where:
bonds (distance) C4'-P energy: -13.654
bonds (distance) P-C4' energy: -16.475
flat angles C4'-P-C4' energy: -21.029
flat angles P-C4'-P energy: -12.301
tors. eta vs tors. theta energy: -15.033
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: 5
=====================================
Write number: 45
Temperature: 1.285714
Total energy: -244.207147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.207147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.446409 (E_RNA)
where:
Base-Base interactions energy: -169.035
where: short stacking energy: -62.623
Base-Backbone interact. energy: 0.552
local terms energy: -75.962862
where:
bonds (distance) C4'-P energy: -14.917
bonds (distance) P-C4' energy: -18.319
flat angles C4'-P-C4' energy: -16.698
flat angles P-C4'-P energy: -13.536
tors. eta vs tors. theta energy: -12.493
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: 7
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -208.715639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.715639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.278700 (E_RNA)
where:
Base-Base interactions energy: -136.704
where: short stacking energy: -60.642
Base-Backbone interact. energy: -0.218
local terms energy: -77.356504
where:
bonds (distance) C4'-P energy: -11.411
bonds (distance) P-C4' energy: -20.159
flat angles C4'-P-C4' energy: -14.708
flat angles P-C4'-P energy: -13.398
tors. eta vs tors. theta energy: -17.681
Dist. restrs. and SS energy: 5.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -305.137164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.137164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.361975 (E_RNA)
where:
Base-Base interactions energy: -215.868
where: short stacking energy: -90.436
Base-Backbone interact. energy: 0.638
local terms energy: -90.132541
where:
bonds (distance) C4'-P energy: -18.107
bonds (distance) P-C4' energy: -20.517
flat angles C4'-P-C4' energy: -20.084
flat angles P-C4'-P energy: -16.030
tors. eta vs tors. theta energy: -15.394
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: 2
=====================================
Write number: 46
Temperature: 0.964286
Total energy: -308.654511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.654511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.874995 (E_RNA)
where:
Base-Base interactions energy: -232.434
where: short stacking energy: -86.436
Base-Backbone interact. energy: 0.354
local terms energy: -77.795660
where:
bonds (distance) C4'-P energy: -14.831
bonds (distance) P-C4' energy: -15.941
flat angles C4'-P-C4' energy: -12.962
flat angles P-C4'-P energy: -11.902
tors. eta vs tors. theta energy: -22.160
Dist. restrs. and SS energy: 1.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 46
Temperature: 1.028571
Total energy: -272.556474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.556474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.072947 (E_RNA)
where:
Base-Base interactions energy: -184.945
where: short stacking energy: -79.864
Base-Backbone interact. energy: -1.248
local terms energy: -86.879656
where:
bonds (distance) C4'-P energy: -19.724
bonds (distance) P-C4' energy: -18.734
flat angles C4'-P-C4' energy: -14.851
flat angles P-C4'-P energy: -13.102
tors. eta vs tors. theta energy: -20.469
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 46
Temperature: 1.092857
Total energy: -276.531482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.531482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.785746 (E_RNA)
where:
Base-Base interactions energy: -201.084
where: short stacking energy: -57.783
Base-Backbone interact. energy: 0.983
local terms energy: -76.684927
where:
bonds (distance) C4'-P energy: -15.537
bonds (distance) P-C4' energy: -17.000
flat angles C4'-P-C4' energy: -20.893
flat angles P-C4'-P energy: -12.616
tors. eta vs tors. theta energy: -10.639
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 46
Temperature: 1.157143
Total energy: -258.504401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.504401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.522178 (E_RNA)
where:
Base-Base interactions energy: -182.726
where: short stacking energy: -67.811
Base-Backbone interact. energy: -0.199
local terms energy: -75.596776
where:
bonds (distance) C4'-P energy: -14.909
bonds (distance) P-C4' energy: -19.884
flat angles C4'-P-C4' energy: -18.934
flat angles P-C4'-P energy: -10.273
tors. eta vs tors. theta energy: -11.596
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: 46
Temperature: 1.221429
Total energy: -242.510253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.510253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.827220 (E_RNA)
where:
Base-Base interactions energy: -177.160
where: short stacking energy: -67.705
Base-Backbone interact. energy: 0.060
local terms energy: -65.726778
where:
bonds (distance) C4'-P energy: -21.574
bonds (distance) P-C4' energy: -19.631
flat angles C4'-P-C4' energy: -10.505
flat angles P-C4'-P energy: -2.927
tors. eta vs tors. theta energy: -11.090
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: 5
=====================================
Write number: 46
Temperature: 1.285714
Total energy: -242.290369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.290369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.447693 (E_RNA)
where:
Base-Base interactions energy: -167.166
where: short stacking energy: -73.526
Base-Backbone interact. energy: -0.251
local terms energy: -75.031085
where:
bonds (distance) C4'-P energy: -16.071
bonds (distance) P-C4' energy: -16.631
flat angles C4'-P-C4' energy: -12.572
flat angles P-C4'-P energy: -11.572
tors. eta vs tors. theta energy: -18.186
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: 8, replica: 7
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -212.248364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.248364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.896163 (E_RNA)
where:
Base-Base interactions energy: -158.388
where: short stacking energy: -71.592
Base-Backbone interact. energy: -0.318
local terms energy: -60.190482
where:
bonds (distance) C4'-P energy: -12.934
bonds (distance) P-C4' energy: -7.101
flat angles C4'-P-C4' energy: -15.505
flat angles P-C4'-P energy: -11.960
tors. eta vs tors. theta energy: -12.691
Dist. restrs. and SS energy: 6.648 (S_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: 47
Temperature: 0.900000
Total energy: -302.290653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.290653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.380622 (E_RNA)
where:
Base-Base interactions energy: -207.555
where: short stacking energy: -84.940
Base-Backbone interact. energy: 0.283
local terms energy: -95.108636
where:
bonds (distance) C4'-P energy: -18.068
bonds (distance) P-C4' energy: -19.735
flat angles C4'-P-C4' energy: -22.871
flat angles P-C4'-P energy: -18.301
tors. eta vs tors. theta energy: -16.134
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: 2
=====================================
Write number: 47
Temperature: 0.964286
Total energy: -281.329720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.329720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.428563 (E_RNA)
where:
Base-Base interactions energy: -197.040
where: short stacking energy: -73.611
Base-Backbone interact. energy: -1.138
local terms energy: -85.250622
where:
bonds (distance) C4'-P energy: -14.620
bonds (distance) P-C4' energy: -20.908
flat angles C4'-P-C4' energy: -14.613
flat angles P-C4'-P energy: -13.462
tors. eta vs tors. theta energy: -21.648
Dist. restrs. and SS energy: 2.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 47
Temperature: 1.028571
Total energy: -255.090313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.090313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.170513 (E_RNA)
where:
Base-Base interactions energy: -180.196
where: short stacking energy: -64.485
Base-Backbone interact. energy: -0.436
local terms energy: -75.538868
where:
bonds (distance) C4'-P energy: -15.968
bonds (distance) P-C4' energy: -19.771
flat angles C4'-P-C4' energy: -16.576
flat angles P-C4'-P energy: -8.750
tors. eta vs tors. theta energy: -14.475
Dist. restrs. and SS energy: 1.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 47
Temperature: 1.092857
Total energy: -280.286356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.286356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.307045 (E_RNA)
where:
Base-Base interactions energy: -203.166
where: short stacking energy: -75.813
Base-Backbone interact. energy: -0.234
local terms energy: -76.907097
where:
bonds (distance) C4'-P energy: -13.418
bonds (distance) P-C4' energy: -22.256
flat angles C4'-P-C4' energy: -19.223
flat angles P-C4'-P energy: -7.401
tors. eta vs tors. theta energy: -14.610
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: 6
=====================================
Write number: 47
Temperature: 1.157143
Total energy: -239.703288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.703288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.847421 (E_RNA)
where:
Base-Base interactions energy: -172.092
where: short stacking energy: -53.711
Base-Backbone interact. energy: 0.481
local terms energy: -68.236573
where:
bonds (distance) C4'-P energy: -10.132
bonds (distance) P-C4' energy: -19.529
flat angles C4'-P-C4' energy: -16.311
flat angles P-C4'-P energy: -8.809
tors. eta vs tors. theta energy: -13.455
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: 5
=====================================
Write number: 47
Temperature: 1.221429
Total energy: -266.934836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.934836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.424239 (E_RNA)
where:
Base-Base interactions energy: -184.433
where: short stacking energy: -79.843
Base-Backbone interact. energy: -0.188
local terms energy: -82.803181
where:
bonds (distance) C4'-P energy: -15.117
bonds (distance) P-C4' energy: -18.830
flat angles C4'-P-C4' energy: -15.413
flat angles P-C4'-P energy: -14.587
tors. eta vs tors. theta energy: -18.857
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: 3
=====================================
Write number: 47
Temperature: 1.285714
Total energy: -246.539757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.539757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.896641 (E_RNA)
where:
Base-Base interactions energy: -178.111
where: short stacking energy: -63.577
Base-Backbone interact. energy: 0.596
local terms energy: -69.381914
where:
bonds (distance) C4'-P energy: -18.476
bonds (distance) P-C4' energy: -17.184
flat angles C4'-P-C4' energy: -12.558
flat angles P-C4'-P energy: -9.183
tors. eta vs tors. theta energy: -11.981
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: 8, replica: 7
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -181.674742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.674742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.830892 (E_RNA)
where:
Base-Base interactions energy: -136.085
where: short stacking energy: -54.745
Base-Backbone interact. energy: -0.403
local terms energy: -51.342978
where:
bonds (distance) C4'-P energy: -8.030
bonds (distance) P-C4' energy: -11.299
flat angles C4'-P-C4' energy: -17.925
flat angles P-C4'-P energy: -3.413
tors. eta vs tors. theta energy: -10.676
Dist. restrs. and SS energy: 6.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -299.641829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.641829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.646789 (E_RNA)
where:
Base-Base interactions energy: -218.003
where: short stacking energy: -91.052
Base-Backbone interact. energy: 0.212
local terms energy: -81.856350
where:
bonds (distance) C4'-P energy: -13.131
bonds (distance) P-C4' energy: -22.513
flat angles C4'-P-C4' energy: -21.183
flat angles P-C4'-P energy: -6.725
tors. eta vs tors. theta energy: -18.304
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: 2
=====================================
Write number: 48
Temperature: 0.964286
Total energy: -291.173347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.173347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.707928 (E_RNA)
where:
Base-Base interactions energy: -209.101
where: short stacking energy: -69.713
Base-Backbone interact. energy: -0.817
local terms energy: -84.789996
where:
bonds (distance) C4'-P energy: -14.876
bonds (distance) P-C4' energy: -22.139
flat angles C4'-P-C4' energy: -17.915
flat angles P-C4'-P energy: -11.383
tors. eta vs tors. theta energy: -18.478
Dist. restrs. and SS energy: 3.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 48
Temperature: 1.028571
Total energy: -286.368743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.368743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.667297 (E_RNA)
where:
Base-Base interactions energy: -211.591
where: short stacking energy: -82.896
Base-Backbone interact. energy: -0.198
local terms energy: -74.878697
where:
bonds (distance) C4'-P energy: -14.233
bonds (distance) P-C4' energy: -13.671
flat angles C4'-P-C4' energy: -20.906
flat angles P-C4'-P energy: -8.945
tors. eta vs tors. theta energy: -17.124
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: 4
=====================================
Write number: 48
Temperature: 1.092857
Total energy: -264.963243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.963243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.405055 (E_RNA)
where:
Base-Base interactions energy: -193.861
where: short stacking energy: -68.750
Base-Backbone interact. energy: -0.118
local terms energy: -71.425944
where:
bonds (distance) C4'-P energy: -21.574
bonds (distance) P-C4' energy: -14.920
flat angles C4'-P-C4' energy: -8.917
flat angles P-C4'-P energy: -11.946
tors. eta vs tors. theta energy: -14.069
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: 5
=====================================
Write number: 48
Temperature: 1.157143
Total energy: -270.513431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.513431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.014993 (E_RNA)
where:
Base-Base interactions energy: -192.028
where: short stacking energy: -70.942
Base-Backbone interact. energy: -0.095
local terms energy: -78.891526
where:
bonds (distance) C4'-P energy: -18.044
bonds (distance) P-C4' energy: -20.119
flat angles C4'-P-C4' energy: -17.674
flat angles P-C4'-P energy: -13.620
tors. eta vs tors. theta energy: -9.434
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 48
Temperature: 1.221429
Total energy: -247.779197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.779197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.143422 (E_RNA)
where:
Base-Base interactions energy: -175.173
where: short stacking energy: -63.510
Base-Backbone interact. energy: -0.342
local terms energy: -72.628290
where:
bonds (distance) C4'-P energy: -15.656
bonds (distance) P-C4' energy: -20.877
flat angles C4'-P-C4' energy: -15.020
flat angles P-C4'-P energy: -9.402
tors. eta vs tors. theta energy: -11.674
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: 3
=====================================
Write number: 48
Temperature: 1.285714
Total energy: -252.033029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.033029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.578484 (E_RNA)
where:
Base-Base interactions energy: -176.217
where: short stacking energy: -63.559
Base-Backbone interact. energy: -0.848
local terms energy: -75.513190
where:
bonds (distance) C4'-P energy: -16.877
bonds (distance) P-C4' energy: -17.451
flat angles C4'-P-C4' energy: -16.422
flat angles P-C4'-P energy: -11.993
tors. eta vs tors. theta energy: -12.770
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: 7
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -182.678607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.678607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.897708 (E_RNA)
where:
Base-Base interactions energy: -125.954
where: short stacking energy: -42.686
Base-Backbone interact. energy: -0.502
local terms energy: -61.441591
where:
bonds (distance) C4'-P energy: -18.490
bonds (distance) P-C4' energy: -17.759
flat angles C4'-P-C4' energy: -8.143
flat angles P-C4'-P energy: -11.297
tors. eta vs tors. theta energy: -5.752
Dist. restrs. and SS energy: 5.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -289.827544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.827544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.085600 (E_RNA)
where:
Base-Base interactions energy: -206.008
where: short stacking energy: -85.253
Base-Backbone interact. energy: -0.698
local terms energy: -83.380017
where:
bonds (distance) C4'-P energy: -18.080
bonds (distance) P-C4' energy: -19.668
flat angles C4'-P-C4' energy: -18.781
flat angles P-C4'-P energy: -12.343
tors. eta vs tors. theta energy: -14.508
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: 2, replica: 1
=====================================
Write number: 49
Temperature: 0.964286
Total energy: -280.970136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.970136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.228142 (E_RNA)
where:
Base-Base interactions energy: -203.181
where: short stacking energy: -77.684
Base-Backbone interact. energy: -0.163
local terms energy: -77.884837
where:
bonds (distance) C4'-P energy: -12.599
bonds (distance) P-C4' energy: -19.592
flat angles C4'-P-C4' energy: -18.997
flat angles P-C4'-P energy: -14.318
tors. eta vs tors. theta energy: -12.379
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: 2
=====================================
Write number: 49
Temperature: 1.028571
Total energy: -289.054843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.054843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.974086 (E_RNA)
where:
Base-Base interactions energy: -211.574
where: short stacking energy: -77.687
Base-Backbone interact. energy: -1.258
local terms energy: -79.142472
where:
bonds (distance) C4'-P energy: -18.337
bonds (distance) P-C4' energy: -18.917
flat angles C4'-P-C4' energy: -13.643
flat angles P-C4'-P energy: -10.847
tors. eta vs tors. theta energy: -17.399
Dist. restrs. and SS energy: 2.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 49
Temperature: 1.092857
Total energy: -270.209818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.209818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.453673 (E_RNA)
where:
Base-Base interactions energy: -194.376
where: short stacking energy: -73.677
Base-Backbone interact. energy: 0.443
local terms energy: -76.520470
where:
bonds (distance) C4'-P energy: -17.854
bonds (distance) P-C4' energy: -16.915
flat angles C4'-P-C4' energy: -19.414
flat angles P-C4'-P energy: -8.510
tors. eta vs tors. theta energy: -13.827
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: 4
=====================================
Write number: 49
Temperature: 1.157143
Total energy: -252.963859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.963859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.615879 (E_RNA)
where:
Base-Base interactions energy: -183.461
where: short stacking energy: -75.601
Base-Backbone interact. energy: -0.751
local terms energy: -70.403814
where:
bonds (distance) C4'-P energy: -8.700
bonds (distance) P-C4' energy: -20.124
flat angles C4'-P-C4' energy: -11.895
flat angles P-C4'-P energy: -10.992
tors. eta vs tors. theta energy: -18.693
Dist. restrs. and SS energy: 1.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 49
Temperature: 1.221429
Total energy: -251.444378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.444378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.553925 (E_RNA)
where:
Base-Base interactions energy: -186.259
where: short stacking energy: -67.264
Base-Backbone interact. energy: 3.984
local terms energy: -69.278269
where:
bonds (distance) C4'-P energy: -16.046
bonds (distance) P-C4' energy: -16.841
flat angles C4'-P-C4' energy: -19.460
flat angles P-C4'-P energy: -6.980
tors. eta vs tors. theta energy: -9.951
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: 7, replica: 3
=====================================
Write number: 49
Temperature: 1.285714
Total energy: -238.581026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.581026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.758450 (E_RNA)
where:
Base-Base interactions energy: -163.824
where: short stacking energy: -56.385
Base-Backbone interact. energy: -1.040
local terms energy: -73.895200
where:
bonds (distance) C4'-P energy: -17.730
bonds (distance) P-C4' energy: -12.240
flat angles C4'-P-C4' energy: -20.990
flat angles P-C4'-P energy: -12.649
tors. eta vs tors. theta energy: -10.286
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: 7
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -180.965304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.965304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.737249 (E_RNA)
where:
Base-Base interactions energy: -128.808
where: short stacking energy: -54.381
Base-Backbone interact. energy: 0.361
local terms energy: -64.290036
where:
bonds (distance) C4'-P energy: -22.266
bonds (distance) P-C4' energy: -15.878
flat angles C4'-P-C4' energy: -12.054
flat angles P-C4'-P energy: -5.693
tors. eta vs tors. theta energy: -8.399
Dist. restrs. and SS energy: 11.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -298.040213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.040213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.068601 (E_RNA)
where:
Base-Base interactions energy: -211.551
where: short stacking energy: -82.995
Base-Backbone interact. energy: 0.285
local terms energy: -86.802385
where:
bonds (distance) C4'-P energy: -18.371
bonds (distance) P-C4' energy: -17.578
flat angles C4'-P-C4' energy: -20.312
flat angles P-C4'-P energy: -13.155
tors. eta vs tors. theta energy: -17.388
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: 8
=====================================
Write number: 50
Temperature: 0.964286
Total energy: -278.970555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.970555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.002090 (E_RNA)
where:
Base-Base interactions energy: -195.791
where: short stacking energy: -71.101
Base-Backbone interact. energy: -0.914
local terms energy: -82.297099
where:
bonds (distance) C4'-P energy: -17.990
bonds (distance) P-C4' energy: -21.033
flat angles C4'-P-C4' energy: -17.397
flat angles P-C4'-P energy: -12.852
tors. eta vs tors. theta energy: -13.025
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: 2
=====================================
Write number: 50
Temperature: 1.028571
Total energy: -280.966298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.966298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.935147 (E_RNA)
where:
Base-Base interactions energy: -210.122
where: short stacking energy: -83.039
Base-Backbone interact. energy: -1.844
local terms energy: -71.968971
where:
bonds (distance) C4'-P energy: -8.550
bonds (distance) P-C4' energy: -17.350
flat angles C4'-P-C4' energy: -12.954
flat angles P-C4'-P energy: -11.929
tors. eta vs tors. theta energy: -21.185
Dist. restrs. and SS energy: 2.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 50
Temperature: 1.092857
Total energy: -290.503109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.503109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.567181 (E_RNA)
where:
Base-Base interactions energy: -208.857
where: short stacking energy: -77.590
Base-Backbone interact. energy: -1.224
local terms energy: -80.487054
where:
bonds (distance) C4'-P energy: -20.519
bonds (distance) P-C4' energy: -15.126
flat angles C4'-P-C4' energy: -22.086
flat angles P-C4'-P energy: -13.736
tors. eta vs tors. theta energy: -9.020
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: 50
Temperature: 1.157143
Total energy: -269.869923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.869923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.101583 (E_RNA)
where:
Base-Base interactions energy: -196.997
where: short stacking energy: -61.278
Base-Backbone interact. energy: 1.259
local terms energy: -74.363099
where:
bonds (distance) C4'-P energy: -19.667
bonds (distance) P-C4' energy: -17.902
flat angles C4'-P-C4' energy: -16.268
flat angles P-C4'-P energy: -7.584
tors. eta vs tors. theta energy: -12.942
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: 50
Temperature: 1.221429
Total energy: -250.999450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.999450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.920523 (E_RNA)
where:
Base-Base interactions energy: -176.101
where: short stacking energy: -72.302
Base-Backbone interact. energy: 0.910
local terms energy: -76.729674
where:
bonds (distance) C4'-P energy: -16.419
bonds (distance) P-C4' energy: -18.249
flat angles C4'-P-C4' energy: -13.172
flat angles P-C4'-P energy: -8.404
tors. eta vs tors. theta energy: -20.486
Dist. restrs. and SS energy: 0.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 50
Temperature: 1.285714
Total energy: -239.831103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.831103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.852719 (E_RNA)
where:
Base-Base interactions energy: -166.104
where: short stacking energy: -64.970
Base-Backbone interact. energy: -0.442
local terms energy: -73.306623
where:
bonds (distance) C4'-P energy: -16.623
bonds (distance) P-C4' energy: -18.581
flat angles C4'-P-C4' energy: -18.436
flat angles P-C4'-P energy: -11.566
tors. eta vs tors. theta energy: -8.100
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: 7
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -176.329897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.329897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.011786 (E_RNA)
where:
Base-Base interactions energy: -125.771
where: short stacking energy: -53.284
Base-Backbone interact. energy: -0.653
local terms energy: -62.587108
where:
bonds (distance) C4'-P energy: -15.855
bonds (distance) P-C4' energy: -16.432
flat angles C4'-P-C4' energy: -14.689
flat angles P-C4'-P energy: -11.520
tors. eta vs tors. theta energy: -4.091
Dist. restrs. and SS energy: 12.682 (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: 1
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -292.892590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.892590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.066169 (E_RNA)
where:
Base-Base interactions energy: -205.491
where: short stacking energy: -83.012
Base-Backbone interact. energy: -0.374
local terms energy: -87.201052
where:
bonds (distance) C4'-P energy: -14.885
bonds (distance) P-C4' energy: -23.241
flat angles C4'-P-C4' energy: -18.205
flat angles P-C4'-P energy: -13.723
tors. eta vs tors. theta energy: -17.147
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: 2, replica: 8
=====================================
Write number: 51
Temperature: 0.964286
Total energy: -302.081011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.081011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.539896 (E_RNA)
where:
Base-Base interactions energy: -211.978
where: short stacking energy: -93.767
Base-Backbone interact. energy: -0.156
local terms energy: -90.405602
where:
bonds (distance) C4'-P energy: -18.428
bonds (distance) P-C4' energy: -18.062
flat angles C4'-P-C4' energy: -23.583
flat angles P-C4'-P energy: -11.982
tors. eta vs tors. theta energy: -18.351
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 51
Temperature: 1.028571
Total energy: -286.670633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.670633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.362535 (E_RNA)
where:
Base-Base interactions energy: -205.968
where: short stacking energy: -76.434
Base-Backbone interact. energy: -0.516
local terms energy: -81.877909
where:
bonds (distance) C4'-P energy: -19.622
bonds (distance) P-C4' energy: -17.938
flat angles C4'-P-C4' energy: -13.526
flat angles P-C4'-P energy: -13.588
tors. eta vs tors. theta energy: -17.204
Dist. restrs. and SS energy: 1.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 51
Temperature: 1.092857
Total energy: -269.607773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.607773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.643785 (E_RNA)
where:
Base-Base interactions energy: -184.634
where: short stacking energy: -64.394
Base-Backbone interact. energy: -1.344
local terms energy: -83.665927
where:
bonds (distance) C4'-P energy: -20.677
bonds (distance) P-C4' energy: -18.842
flat angles C4'-P-C4' energy: -15.541
flat angles P-C4'-P energy: -13.209
tors. eta vs tors. theta energy: -15.397
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: 5
=====================================
Write number: 51
Temperature: 1.157143
Total energy: -278.288378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.288378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.343412 (E_RNA)
where:
Base-Base interactions energy: -205.968
where: short stacking energy: -79.480
Base-Backbone interact. energy: -0.206
local terms energy: -72.169350
where:
bonds (distance) C4'-P energy: -13.688
bonds (distance) P-C4' energy: -17.146
flat angles C4'-P-C4' energy: -17.576
flat angles P-C4'-P energy: -9.716
tors. eta vs tors. theta energy: -14.044
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: 3
=====================================
Write number: 51
Temperature: 1.221429
Total energy: -242.052340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.052340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.161612 (E_RNA)
where:
Base-Base interactions energy: -164.811
where: short stacking energy: -53.432
Base-Backbone interact. energy: -1.428
local terms energy: -75.923276
where:
bonds (distance) C4'-P energy: -7.916
bonds (distance) P-C4' energy: -21.123
flat angles C4'-P-C4' energy: -18.845
flat angles P-C4'-P energy: -15.060
tors. eta vs tors. theta energy: -12.979
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: 4
=====================================
Write number: 51
Temperature: 1.285714
Total energy: -239.811997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.811997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.866868 (E_RNA)
where:
Base-Base interactions energy: -167.100
where: short stacking energy: -70.388
Base-Backbone interact. energy: -0.817
local terms energy: -73.949968
where:
bonds (distance) C4'-P energy: -17.626
bonds (distance) P-C4' energy: -15.082
flat angles C4'-P-C4' energy: -15.995
flat angles P-C4'-P energy: -7.611
tors. eta vs tors. theta energy: -17.636
Dist. restrs. and SS energy: 2.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -158.647244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.647244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.173239 (E_RNA)
where:
Base-Base interactions energy: -119.296
where: short stacking energy: -42.197
Base-Backbone interact. energy: -1.761
local terms energy: -47.117016
where:
bonds (distance) C4'-P energy: -14.583
bonds (distance) P-C4' energy: -12.082
flat angles C4'-P-C4' energy: -5.634
flat angles P-C4'-P energy: -10.303
tors. eta vs tors. theta energy: -4.515
Dist. restrs. and SS energy: 9.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -319.347491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.347491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.420487 (E_RNA)
where:
Base-Base interactions energy: -221.267
where: short stacking energy: -95.521
Base-Backbone interact. energy: -0.104
local terms energy: -98.049653
where:
bonds (distance) C4'-P energy: -19.890
bonds (distance) P-C4' energy: -19.859
flat angles C4'-P-C4' energy: -21.821
flat angles P-C4'-P energy: -16.160
tors. eta vs tors. theta energy: -20.320
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: 1
=====================================
Write number: 52
Temperature: 0.964286
Total energy: -289.267359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.267359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.267359 (E_RNA)
where:
Base-Base interactions energy: -207.821
where: short stacking energy: -80.397
Base-Backbone interact. energy: -0.129
local terms energy: -81.317442
where:
bonds (distance) C4'-P energy: -19.539
bonds (distance) P-C4' energy: -17.220
flat angles C4'-P-C4' energy: -21.217
flat angles P-C4'-P energy: -11.024
tors. eta vs tors. theta energy: -12.318
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: 52
Temperature: 1.028571
Total energy: -263.707545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.707545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.426124 (E_RNA)
where:
Base-Base interactions energy: -183.947
where: short stacking energy: -70.691
Base-Backbone interact. energy: -0.540
local terms energy: -80.939426
where:
bonds (distance) C4'-P energy: -20.834
bonds (distance) P-C4' energy: -16.750
flat angles C4'-P-C4' energy: -15.069
flat angles P-C4'-P energy: -9.118
tors. eta vs tors. theta energy: -19.168
Dist. restrs. and SS energy: 1.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 52
Temperature: 1.092857
Total energy: -271.059428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.059428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.085907 (E_RNA)
where:
Base-Base interactions energy: -195.232
where: short stacking energy: -71.993
Base-Backbone interact. energy: -0.897
local terms energy: -74.957184
where:
bonds (distance) C4'-P energy: -11.492
bonds (distance) P-C4' energy: -20.185
flat angles C4'-P-C4' energy: -20.971
flat angles P-C4'-P energy: -5.745
tors. eta vs tors. theta energy: -16.565
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: 5
=====================================
Write number: 52
Temperature: 1.157143
Total energy: -287.184953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.184953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.227954 (E_RNA)
where:
Base-Base interactions energy: -211.060
where: short stacking energy: -79.095
Base-Backbone interact. energy: -0.447
local terms energy: -75.720399
where:
bonds (distance) C4'-P energy: -18.578
bonds (distance) P-C4' energy: -13.268
flat angles C4'-P-C4' energy: -16.085
flat angles P-C4'-P energy: -11.560
tors. eta vs tors. theta energy: -16.229
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: 3
=====================================
Write number: 52
Temperature: 1.221429
Total energy: -256.627406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.627406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.739314 (E_RNA)
where:
Base-Base interactions energy: -173.629
where: short stacking energy: -66.294
Base-Backbone interact. energy: 0.562
local terms energy: -83.672425
where:
bonds (distance) C4'-P energy: -19.051
bonds (distance) P-C4' energy: -16.007
flat angles C4'-P-C4' energy: -18.309
flat angles P-C4'-P energy: -14.013
tors. eta vs tors. theta energy: -16.292
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: 4
=====================================
Write number: 52
Temperature: 1.285714
Total energy: -237.953177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.953177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.676476 (E_RNA)
where:
Base-Base interactions energy: -159.250
where: short stacking energy: -62.998
Base-Backbone interact. energy: -0.692
local terms energy: -79.734164
where:
bonds (distance) C4'-P energy: -19.034
bonds (distance) P-C4' energy: -20.764
flat angles C4'-P-C4' energy: -16.576
flat angles P-C4'-P energy: -10.277
tors. eta vs tors. theta energy: -13.084
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: 8, replica: 7
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -192.236716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.236716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.294503 (E_RNA)
where:
Base-Base interactions energy: -129.636
where: short stacking energy: -55.585
Base-Backbone interact. energy: -1.129
local terms energy: -68.529469
where:
bonds (distance) C4'-P energy: -10.473
bonds (distance) P-C4' energy: -19.654
flat angles C4'-P-C4' energy: -20.733
flat angles P-C4'-P energy: -4.222
tors. eta vs tors. theta energy: -13.447
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: 1, replica: 8
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -309.322729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.322729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.359524 (E_RNA)
where:
Base-Base interactions energy: -220.533
where: short stacking energy: -98.374
Base-Backbone interact. energy: -0.937
local terms energy: -87.890144
where:
bonds (distance) C4'-P energy: -17.554
bonds (distance) P-C4' energy: -21.646
flat angles C4'-P-C4' energy: -19.496
flat angles P-C4'-P energy: -8.468
tors. eta vs tors. theta energy: -20.726
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: 1
=====================================
Write number: 53
Temperature: 0.964286
Total energy: -287.633841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.633841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.736206 (E_RNA)
where:
Base-Base interactions energy: -211.651
where: short stacking energy: -80.086
Base-Backbone interact. energy: 2.332
local terms energy: -78.416934
where:
bonds (distance) C4'-P energy: -15.572
bonds (distance) P-C4' energy: -18.053
flat angles C4'-P-C4' energy: -18.762
flat angles P-C4'-P energy: -12.074
tors. eta vs tors. theta energy: -13.956
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: 3, replica: 2
=====================================
Write number: 53
Temperature: 1.028571
Total energy: -263.727874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.727874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.291138 (E_RNA)
where:
Base-Base interactions energy: -183.152
where: short stacking energy: -79.461
Base-Backbone interact. energy: -0.118
local terms energy: -83.020775
where:
bonds (distance) C4'-P energy: -18.395
bonds (distance) P-C4' energy: -18.862
flat angles C4'-P-C4' energy: -16.424
flat angles P-C4'-P energy: -9.911
tors. eta vs tors. theta energy: -19.429
Dist. restrs. and SS energy: 2.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 53
Temperature: 1.092857
Total energy: -281.918473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.918473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.084597 (E_RNA)
where:
Base-Base interactions energy: -198.999
where: short stacking energy: -80.596
Base-Backbone interact. energy: -0.104
local terms energy: -82.981104
where:
bonds (distance) C4'-P energy: -19.661
bonds (distance) P-C4' energy: -20.461
flat angles C4'-P-C4' energy: -16.981
flat angles P-C4'-P energy: -11.895
tors. eta vs tors. theta energy: -13.982
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: 6
=====================================
Write number: 53
Temperature: 1.157143
Total energy: -263.867271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.867271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.964292 (E_RNA)
where:
Base-Base interactions energy: -199.055
where: short stacking energy: -68.820
Base-Backbone interact. energy: -3.134
local terms energy: -61.775530
where:
bonds (distance) C4'-P energy: -9.472
bonds (distance) P-C4' energy: -14.104
flat angles C4'-P-C4' energy: -19.107
flat angles P-C4'-P energy: -9.019
tors. eta vs tors. theta energy: -10.073
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: 6, replica: 4
=====================================
Write number: 53
Temperature: 1.221429
Total energy: -246.595886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.595886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.911352 (E_RNA)
where:
Base-Base interactions energy: -167.403
where: short stacking energy: -69.454
Base-Backbone interact. energy: -1.318
local terms energy: -79.190411
where:
bonds (distance) C4'-P energy: -18.191
bonds (distance) P-C4' energy: -18.012
flat angles C4'-P-C4' energy: -19.788
flat angles P-C4'-P energy: -9.754
tors. eta vs tors. theta energy: -13.445
Dist. restrs. and SS energy: 1.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 53
Temperature: 1.285714
Total energy: -242.615101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.615101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.842608 (E_RNA)
where:
Base-Base interactions energy: -171.414
where: short stacking energy: -64.383
Base-Backbone interact. energy: 0.434
local terms energy: -71.862400
where:
bonds (distance) C4'-P energy: -14.235
bonds (distance) P-C4' energy: -17.349
flat angles C4'-P-C4' energy: -17.314
flat angles P-C4'-P energy: -8.492
tors. eta vs tors. theta energy: -14.473
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: 8, replica: 7
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -193.297592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.297592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.159649 (E_RNA)
where:
Base-Base interactions energy: -136.547
where: short stacking energy: -57.745
Base-Backbone interact. energy: -0.623
local terms energy: -63.989314
where:
bonds (distance) C4'-P energy: -12.492
bonds (distance) P-C4' energy: -17.791
flat angles C4'-P-C4' energy: -13.976
flat angles P-C4'-P energy: -11.670
tors. eta vs tors. theta energy: -8.060
Dist. restrs. and SS energy: 7.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -294.011502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.011502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.062601 (E_RNA)
where:
Base-Base interactions energy: -214.954
where: short stacking energy: -88.030
Base-Backbone interact. energy: -0.962
local terms energy: -78.147268
where:
bonds (distance) C4'-P energy: -15.538
bonds (distance) P-C4' energy: -18.906
flat angles C4'-P-C4' energy: -20.190
flat angles P-C4'-P energy: -8.889
tors. eta vs tors. theta energy: -14.624
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: 54
Temperature: 0.964286
Total energy: -309.066157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.066157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.248971 (E_RNA)
where:
Base-Base interactions energy: -224.354
where: short stacking energy: -97.910
Base-Backbone interact. energy: -0.630
local terms energy: -84.265383
where:
bonds (distance) C4'-P energy: -6.605
bonds (distance) P-C4' energy: -22.948
flat angles C4'-P-C4' energy: -20.184
flat angles P-C4'-P energy: -13.975
tors. eta vs tors. theta energy: -20.553
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 54
Temperature: 1.028571
Total energy: -289.657476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.657476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.750587 (E_RNA)
where:
Base-Base interactions energy: -204.190
where: short stacking energy: -78.593
Base-Backbone interact. energy: -0.171
local terms energy: -85.389792
where:
bonds (distance) C4'-P energy: -18.499
bonds (distance) P-C4' energy: -15.708
flat angles C4'-P-C4' energy: -18.337
flat angles P-C4'-P energy: -14.604
tors. eta vs tors. theta energy: -18.242
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: 54
Temperature: 1.092857
Total energy: -273.279652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.279652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.632496 (E_RNA)
where:
Base-Base interactions energy: -192.913
where: short stacking energy: -76.772
Base-Backbone interact. energy: -0.300
local terms energy: -81.418975
where:
bonds (distance) C4'-P energy: -18.035
bonds (distance) P-C4' energy: -14.456
flat angles C4'-P-C4' energy: -18.540
flat angles P-C4'-P energy: -9.388
tors. eta vs tors. theta energy: -21.000
Dist. restrs. and SS energy: 1.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 54
Temperature: 1.157143
Total energy: -264.294124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.294124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.466353 (E_RNA)
where:
Base-Base interactions energy: -198.436
where: short stacking energy: -69.617
Base-Backbone interact. energy: -1.366
local terms energy: -64.664950
where:
bonds (distance) C4'-P energy: -18.163
bonds (distance) P-C4' energy: -13.302
flat angles C4'-P-C4' energy: -11.881
flat angles P-C4'-P energy: -9.028
tors. eta vs tors. theta energy: -12.290
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: 4
=====================================
Write number: 54
Temperature: 1.221429
Total energy: -236.965038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.965038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.693144 (E_RNA)
where:
Base-Base interactions energy: -160.634
where: short stacking energy: -60.940
Base-Backbone interact. energy: -0.413
local terms energy: -78.645948
where:
bonds (distance) C4'-P energy: -18.714
bonds (distance) P-C4' energy: -17.476
flat angles C4'-P-C4' energy: -19.350
flat angles P-C4'-P energy: -14.101
tors. eta vs tors. theta energy: -9.004
Dist. restrs. and SS energy: 2.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 54
Temperature: 1.285714
Total energy: -210.914074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.914074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.794398 (E_RNA)
where:
Base-Base interactions energy: -145.451
where: short stacking energy: -52.298
Base-Backbone interact. energy: 0.311
local terms energy: -72.654683
where:
bonds (distance) C4'-P energy: -18.259
bonds (distance) P-C4' energy: -15.927
flat angles C4'-P-C4' energy: -18.166
flat angles P-C4'-P energy: -14.115
tors. eta vs tors. theta energy: -6.188
Dist. restrs. and SS energy: 6.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -237.059827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.059827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.159592 (E_RNA)
where:
Base-Base interactions energy: -167.321
where: short stacking energy: -59.172
Base-Backbone interact. energy: -1.001
local terms energy: -68.837123
where:
bonds (distance) C4'-P energy: -14.032
bonds (distance) P-C4' energy: -20.549
flat angles C4'-P-C4' energy: -16.097
flat angles P-C4'-P energy: -7.989
tors. eta vs tors. theta energy: -10.170
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: 1
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -297.706669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.706669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.762018 (E_RNA)
where:
Base-Base interactions energy: -205.195
where: short stacking energy: -84.783
Base-Backbone interact. energy: 0.472
local terms energy: -93.038573
where:
bonds (distance) C4'-P energy: -20.602
bonds (distance) P-C4' energy: -22.112
flat angles C4'-P-C4' energy: -20.133
flat angles P-C4'-P energy: -13.466
tors. eta vs tors. theta energy: -16.726
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: 55
Temperature: 0.964286
Total energy: -312.614775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.614775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.839253 (E_RNA)
where:
Base-Base interactions energy: -220.578
where: short stacking energy: -88.810
Base-Backbone interact. energy: 1.024
local terms energy: -93.285585
where:
bonds (distance) C4'-P energy: -17.923
bonds (distance) P-C4' energy: -21.923
flat angles C4'-P-C4' energy: -19.559
flat angles P-C4'-P energy: -14.944
tors. eta vs tors. theta energy: -18.936
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: 8
=====================================
Write number: 55
Temperature: 1.028571
Total energy: -302.325896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.325896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.523563 (E_RNA)
where:
Base-Base interactions energy: -216.970
where: short stacking energy: -85.648
Base-Backbone interact. energy: 0.378
local terms energy: -85.931745
where:
bonds (distance) C4'-P energy: -16.293
bonds (distance) P-C4' energy: -18.198
flat angles C4'-P-C4' energy: -24.006
flat angles P-C4'-P energy: -7.251
tors. eta vs tors. theta energy: -20.184
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: 55
Temperature: 1.092857
Total energy: -284.938895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.938895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.123185 (E_RNA)
where:
Base-Base interactions energy: -199.292
where: short stacking energy: -75.832
Base-Backbone interact. energy: 0.067
local terms energy: -85.898387
where:
bonds (distance) C4'-P energy: -14.438
bonds (distance) P-C4' energy: -23.573
flat angles C4'-P-C4' energy: -19.516
flat angles P-C4'-P energy: -10.614
tors. eta vs tors. theta energy: -17.757
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: 2
=====================================
Write number: 55
Temperature: 1.157143
Total energy: -238.617724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.617724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.768503 (E_RNA)
where:
Base-Base interactions energy: -166.736
where: short stacking energy: -62.432
Base-Backbone interact. energy: -0.576
local terms energy: -73.457216
where:
bonds (distance) C4'-P energy: -13.407
bonds (distance) P-C4' energy: -17.923
flat angles C4'-P-C4' energy: -13.954
flat angles P-C4'-P energy: -12.062
tors. eta vs tors. theta energy: -16.111
Dist. restrs. and SS energy: 2.151 (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: 7
=====================================
Write number: 55
Temperature: 1.221429
Total energy: -227.823581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.823581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.981851 (E_RNA)
where:
Base-Base interactions energy: -149.171
where: short stacking energy: -60.324
Base-Backbone interact. energy: -0.317
local terms energy: -82.493599
where:
bonds (distance) C4'-P energy: -20.999
bonds (distance) P-C4' energy: -21.517
flat angles C4'-P-C4' energy: -17.518
flat angles P-C4'-P energy: -13.216
tors. eta vs tors. theta energy: -9.244
Dist. restrs. and SS energy: 4.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 55
Temperature: 1.285714
Total energy: -243.134096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.134096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.840532 (E_RNA)
where:
Base-Base interactions energy: -173.605
where: short stacking energy: -73.074
Base-Backbone interact. energy: -0.114
local terms energy: -70.121818
where:
bonds (distance) C4'-P energy: -8.646
bonds (distance) P-C4' energy: -20.904
flat angles C4'-P-C4' energy: -8.991
flat angles P-C4'-P energy: -13.561
tors. eta vs tors. theta energy: -18.020
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -229.371457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.371457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.405197 (E_RNA)
where:
Base-Base interactions energy: -176.495
where: short stacking energy: -59.895
Base-Backbone interact. energy: -0.847
local terms energy: -52.063309
where:
bonds (distance) C4'-P energy: -12.985
bonds (distance) P-C4' energy: -15.523
flat angles C4'-P-C4' energy: -5.901
flat angles P-C4'-P energy: -3.850
tors. eta vs tors. theta energy: -13.804
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: 1, replica: 5
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -311.301022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.301022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.343325 (E_RNA)
where:
Base-Base interactions energy: -218.517
where: short stacking energy: -89.929
Base-Backbone interact. energy: -0.143
local terms energy: -92.682884
where:
bonds (distance) C4'-P energy: -20.605
bonds (distance) P-C4' energy: -15.080
flat angles C4'-P-C4' energy: -20.702
flat angles P-C4'-P energy: -13.689
tors. eta vs tors. theta energy: -22.608
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: 1
=====================================
Write number: 56
Temperature: 0.964286
Total energy: -288.996803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.996803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.042057 (E_RNA)
where:
Base-Base interactions energy: -207.754
where: short stacking energy: -81.688
Base-Backbone interact. energy: -0.505
local terms energy: -80.784030
where:
bonds (distance) C4'-P energy: -15.175
bonds (distance) P-C4' energy: -20.121
flat angles C4'-P-C4' energy: -18.389
flat angles P-C4'-P energy: -13.514
tors. eta vs tors. theta energy: -13.586
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: 6
=====================================
Write number: 56
Temperature: 1.028571
Total energy: -290.936047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.936047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.055227 (E_RNA)
where:
Base-Base interactions energy: -208.545
where: short stacking energy: -77.971
Base-Backbone interact. energy: -0.153
local terms energy: -82.358120
where:
bonds (distance) C4'-P energy: -23.222
bonds (distance) P-C4' energy: -15.494
flat angles C4'-P-C4' energy: -15.550
flat angles P-C4'-P energy: -11.881
tors. eta vs tors. theta energy: -16.211
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: 56
Temperature: 1.092857
Total energy: -287.178378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.178378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.470992 (E_RNA)
where:
Base-Base interactions energy: -204.378
where: short stacking energy: -82.701
Base-Backbone interact. energy: -0.272
local terms energy: -82.820492
where:
bonds (distance) C4'-P energy: -18.838
bonds (distance) P-C4' energy: -14.901
flat angles C4'-P-C4' energy: -20.489
flat angles P-C4'-P energy: -11.362
tors. eta vs tors. theta energy: -17.231
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: 2
=====================================
Write number: 56
Temperature: 1.157143
Total energy: -271.205391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.205391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.248829 (E_RNA)
where:
Base-Base interactions energy: -183.196
where: short stacking energy: -64.338
Base-Backbone interact. energy: -1.184
local terms energy: -88.868365
where:
bonds (distance) C4'-P energy: -21.478
bonds (distance) P-C4' energy: -17.087
flat angles C4'-P-C4' energy: -16.008
flat angles P-C4'-P energy: -15.225
tors. eta vs tors. theta energy: -19.070
Dist. restrs. and SS energy: 2.043 (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: 7
=====================================
Write number: 56
Temperature: 1.221429
Total energy: -221.740044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.740044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.664375 (E_RNA)
where:
Base-Base interactions energy: -157.412
where: short stacking energy: -65.081
Base-Backbone interact. energy: -1.566
local terms energy: -68.687039
where:
bonds (distance) C4'-P energy: -18.283
bonds (distance) P-C4' energy: -15.307
flat angles C4'-P-C4' energy: -14.673
flat angles P-C4'-P energy: -7.441
tors. eta vs tors. theta energy: -12.983
Dist. restrs. and SS energy: 5.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 56
Temperature: 1.285714
Total energy: -248.178446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.178446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.027455 (E_RNA)
where:
Base-Base interactions energy: -174.064
where: short stacking energy: -77.244
Base-Backbone interact. energy: -1.325
local terms energy: -74.637609
where:
bonds (distance) C4'-P energy: -15.844
bonds (distance) P-C4' energy: -20.108
flat angles C4'-P-C4' energy: -14.556
flat angles P-C4'-P energy: -7.747
tors. eta vs tors. theta energy: -16.382
Dist. restrs. and SS energy: 1.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -226.312059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.312059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.441242 (E_RNA)
where:
Base-Base interactions energy: -164.228
where: short stacking energy: -57.328
Base-Backbone interact. energy: -0.271
local terms energy: -61.943057
where:
bonds (distance) C4'-P energy: -16.123
bonds (distance) P-C4' energy: -17.554
flat angles C4'-P-C4' energy: -14.972
flat angles P-C4'-P energy: -3.128
tors. eta vs tors. theta energy: -10.166
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: 1, replica: 5
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -316.163774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.163774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.174766 (E_RNA)
where:
Base-Base interactions energy: -230.434
where: short stacking energy: -91.817
Base-Backbone interact. energy: -0.114
local terms energy: -85.626745
where:
bonds (distance) C4'-P energy: -17.717
bonds (distance) P-C4' energy: -16.587
flat angles C4'-P-C4' energy: -17.143
flat angles P-C4'-P energy: -11.764
tors. eta vs tors. theta energy: -22.416
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: 6
=====================================
Write number: 57
Temperature: 0.964286
Total energy: -303.198160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.198160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.198160 (E_RNA)
where:
Base-Base interactions energy: -213.634
where: short stacking energy: -77.099
Base-Backbone interact. energy: -0.357
local terms energy: -89.206773
where:
bonds (distance) C4'-P energy: -12.195
bonds (distance) P-C4' energy: -20.886
flat angles C4'-P-C4' energy: -19.403
flat angles P-C4'-P energy: -16.891
tors. eta vs tors. theta energy: -19.832
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: 1
=====================================
Write number: 57
Temperature: 1.028571
Total energy: -277.389273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.389273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.420502 (E_RNA)
where:
Base-Base interactions energy: -189.663
where: short stacking energy: -81.032
Base-Backbone interact. energy: -0.204
local terms energy: -87.553108
where:
bonds (distance) C4'-P energy: -15.747
bonds (distance) P-C4' energy: -22.324
flat angles C4'-P-C4' energy: -19.938
flat angles P-C4'-P energy: -10.291
tors. eta vs tors. theta energy: -19.254
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: 57
Temperature: 1.092857
Total energy: -288.209171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.209171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.293810 (E_RNA)
where:
Base-Base interactions energy: -206.343
where: short stacking energy: -79.038
Base-Backbone interact. energy: 0.228
local terms energy: -82.178894
where:
bonds (distance) C4'-P energy: -21.582
bonds (distance) P-C4' energy: -19.292
flat angles C4'-P-C4' energy: -15.658
flat angles P-C4'-P energy: -10.945
tors. eta vs tors. theta energy: -14.701
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: 2
=====================================
Write number: 57
Temperature: 1.157143
Total energy: -266.607583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.607583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.519004 (E_RNA)
where:
Base-Base interactions energy: -195.950
where: short stacking energy: -71.507
Base-Backbone interact. energy: -0.826
local terms energy: -72.742508
where:
bonds (distance) C4'-P energy: -13.767
bonds (distance) P-C4' energy: -20.485
flat angles C4'-P-C4' energy: -11.470
flat angles P-C4'-P energy: -10.208
tors. eta vs tors. theta energy: -16.812
Dist. restrs. and SS energy: 2.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 57
Temperature: 1.221429
Total energy: -214.034208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.034208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.988314 (E_RNA)
where:
Base-Base interactions energy: -143.495
where: short stacking energy: -49.804
Base-Backbone interact. energy: -0.345
local terms energy: -75.147496
where:
bonds (distance) C4'-P energy: -19.018
bonds (distance) P-C4' energy: -21.704
flat angles C4'-P-C4' energy: -20.825
flat angles P-C4'-P energy: -6.758
tors. eta vs tors. theta energy: -6.843
Dist. restrs. and SS energy: 4.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 57
Temperature: 1.285714
Total energy: -231.260496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.260496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.691848 (E_RNA)
where:
Base-Base interactions energy: -168.173
where: short stacking energy: -71.763
Base-Backbone interact. energy: 0.498
local terms energy: -64.017089
where:
bonds (distance) C4'-P energy: -16.794
bonds (distance) P-C4' energy: -16.153
flat angles C4'-P-C4' energy: -9.603
flat angles P-C4'-P energy: -10.293
tors. eta vs tors. theta energy: -11.174
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -220.409089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.409089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.624948 (E_RNA)
where:
Base-Base interactions energy: -157.983
where: short stacking energy: -53.481
Base-Backbone interact. energy: -0.612
local terms energy: -62.029888
where:
bonds (distance) C4'-P energy: -17.331
bonds (distance) P-C4' energy: -14.395
flat angles C4'-P-C4' energy: -15.332
flat angles P-C4'-P energy: -7.595
tors. eta vs tors. theta energy: -7.377
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: 1, replica: 5
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -317.054989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.054989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.115651 (E_RNA)
where:
Base-Base interactions energy: -226.158
where: short stacking energy: -94.773
Base-Backbone interact. energy: -0.205
local terms energy: -90.753241
where:
bonds (distance) C4'-P energy: -21.289
bonds (distance) P-C4' energy: -18.843
flat angles C4'-P-C4' energy: -19.560
flat angles P-C4'-P energy: -13.317
tors. eta vs tors. theta energy: -17.744
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: 6
=====================================
Write number: 58
Temperature: 0.964286
Total energy: -285.649689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.649689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.698779 (E_RNA)
where:
Base-Base interactions energy: -208.051
where: short stacking energy: -79.194
Base-Backbone interact. energy: -0.486
local terms energy: -77.161843
where:
bonds (distance) C4'-P energy: -13.262
bonds (distance) P-C4' energy: -18.345
flat angles C4'-P-C4' energy: -16.605
flat angles P-C4'-P energy: -10.406
tors. eta vs tors. theta energy: -18.544
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: 8
=====================================
Write number: 58
Temperature: 1.028571
Total energy: -288.711573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.711573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.775046 (E_RNA)
where:
Base-Base interactions energy: -202.966
where: short stacking energy: -76.138
Base-Backbone interact. energy: -0.384
local terms energy: -85.425135
where:
bonds (distance) C4'-P energy: -16.826
bonds (distance) P-C4' energy: -22.895
flat angles C4'-P-C4' energy: -17.642
flat angles P-C4'-P energy: -11.373
tors. eta vs tors. theta energy: -16.689
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: 1
=====================================
Write number: 58
Temperature: 1.092857
Total energy: -264.292551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.292551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.329228 (E_RNA)
where:
Base-Base interactions energy: -184.896
where: short stacking energy: -83.418
Base-Backbone interact. energy: -0.511
local terms energy: -78.922432
where:
bonds (distance) C4'-P energy: -14.064
bonds (distance) P-C4' energy: -18.313
flat angles C4'-P-C4' energy: -17.903
flat angles P-C4'-P energy: -11.397
tors. eta vs tors. theta energy: -17.246
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: 2
=====================================
Write number: 58
Temperature: 1.157143
Total energy: -256.840625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.840625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.119672 (E_RNA)
where:
Base-Base interactions energy: -182.330
where: short stacking energy: -71.671
Base-Backbone interact. energy: 0.669
local terms energy: -79.458609
where:
bonds (distance) C4'-P energy: -15.765
bonds (distance) P-C4' energy: -20.579
flat angles C4'-P-C4' energy: -16.829
flat angles P-C4'-P energy: -11.159
tors. eta vs tors. theta energy: -15.126
Dist. restrs. and SS energy: 4.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 58
Temperature: 1.221429
Total energy: -215.996772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.996772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.422914 (E_RNA)
where:
Base-Base interactions energy: -143.314
where: short stacking energy: -59.075
Base-Backbone interact. energy: -1.426
local terms energy: -79.682875
where:
bonds (distance) C4'-P energy: -19.447
bonds (distance) P-C4' energy: -17.016
flat angles C4'-P-C4' energy: -17.764
flat angles P-C4'-P energy: -12.956
tors. eta vs tors. theta energy: -12.500
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: 7, replica: 3
=====================================
Write number: 58
Temperature: 1.285714
Total energy: -221.501447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.501447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.656816 (E_RNA)
where:
Base-Base interactions energy: -162.697
where: short stacking energy: -60.588
Base-Backbone interact. energy: 0.240
local terms energy: -59.199797
where:
bonds (distance) C4'-P energy: -12.516
bonds (distance) P-C4' energy: -17.914
flat angles C4'-P-C4' energy: -12.572
flat angles P-C4'-P energy: -7.835
tors. eta vs tors. theta energy: -8.363
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: 8, replica: 4
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -237.356812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.356812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.403442 (E_RNA)
where:
Base-Base interactions energy: -173.078
where: short stacking energy: -61.469
Base-Backbone interact. energy: -0.333
local terms energy: -63.991647
where:
bonds (distance) C4'-P energy: -15.662
bonds (distance) P-C4' energy: -17.682
flat angles C4'-P-C4' energy: -15.178
flat angles P-C4'-P energy: -7.944
tors. eta vs tors. theta energy: -7.525
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: 1, replica: 5
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -316.133896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.133896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.175382 (E_RNA)
where:
Base-Base interactions energy: -221.961
where: short stacking energy: -90.422
Base-Backbone interact. energy: -0.453
local terms energy: -93.761584
where:
bonds (distance) C4'-P energy: -16.467
bonds (distance) P-C4' energy: -20.970
flat angles C4'-P-C4' energy: -23.074
flat angles P-C4'-P energy: -14.099
tors. eta vs tors. theta energy: -19.151
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: 8
=====================================
Write number: 59
Temperature: 0.964286
Total energy: -327.053290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.053290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.517831 (E_RNA)
where:
Base-Base interactions energy: -230.639
where: short stacking energy: -95.518
Base-Backbone interact. energy: -0.222
local terms energy: -96.656474
where:
bonds (distance) C4'-P energy: -21.898
bonds (distance) P-C4' energy: -19.270
flat angles C4'-P-C4' energy: -23.806
flat angles P-C4'-P energy: -12.593
tors. eta vs tors. theta energy: -19.089
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 59
Temperature: 1.028571
Total energy: -278.026747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.026747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.395722 (E_RNA)
where:
Base-Base interactions energy: -203.365
where: short stacking energy: -59.000
Base-Backbone interact. energy: 0.764
local terms energy: -75.794780
where:
bonds (distance) C4'-P energy: -18.910
bonds (distance) P-C4' energy: -17.090
flat angles C4'-P-C4' energy: -15.170
flat angles P-C4'-P energy: -13.989
tors. eta vs tors. theta energy: -10.637
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: 2
=====================================
Write number: 59
Temperature: 1.092857
Total energy: -276.618210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.618210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.464715 (E_RNA)
where:
Base-Base interactions energy: -190.247
where: short stacking energy: -76.561
Base-Backbone interact. energy: -1.008
local terms energy: -87.209509
where:
bonds (distance) C4'-P energy: -19.087
bonds (distance) P-C4' energy: -22.635
flat angles C4'-P-C4' energy: -16.792
flat angles P-C4'-P energy: -8.156
tors. eta vs tors. theta energy: -20.540
Dist. restrs. and SS energy: 1.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 59
Temperature: 1.157143
Total energy: -276.064801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.064801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.235998 (E_RNA)
where:
Base-Base interactions energy: -197.787
where: short stacking energy: -80.243
Base-Backbone interact. energy: -0.124
local terms energy: -78.325367
where:
bonds (distance) C4'-P energy: -11.112
bonds (distance) P-C4' energy: -16.689
flat angles C4'-P-C4' energy: -17.771
flat angles P-C4'-P energy: -14.686
tors. eta vs tors. theta energy: -18.067
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 59
Temperature: 1.221429
Total energy: -234.019575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.019575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.971107 (E_RNA)
where:
Base-Base interactions energy: -166.330
where: short stacking energy: -65.590
Base-Backbone interact. energy: 0.169
local terms energy: -68.809514
where:
bonds (distance) C4'-P energy: -18.279
bonds (distance) P-C4' energy: -16.009
flat angles C4'-P-C4' energy: -12.619
flat angles P-C4'-P energy: -15.926
tors. eta vs tors. theta energy: -5.977
Dist. restrs. and SS energy: 0.952 (S_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: 59
Temperature: 1.285714
Total energy: -203.447497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.447497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.566106 (E_RNA)
where:
Base-Base interactions energy: -148.018
where: short stacking energy: -56.917
Base-Backbone interact. energy: -0.436
local terms energy: -62.112570
where:
bonds (distance) C4'-P energy: -14.275
bonds (distance) P-C4' energy: -13.596
flat angles C4'-P-C4' energy: -18.191
flat angles P-C4'-P energy: -6.379
tors. eta vs tors. theta energy: -9.672
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: 8, replica: 4
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -235.613877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.613877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.748537 (E_RNA)
where:
Base-Base interactions energy: -174.036
where: short stacking energy: -66.556
Base-Backbone interact. energy: -0.872
local terms energy: -60.840162
where:
bonds (distance) C4'-P energy: -16.784
bonds (distance) P-C4' energy: -12.375
flat angles C4'-P-C4' energy: -16.620
flat angles P-C4'-P energy: -3.693
tors. eta vs tors. theta energy: -11.369
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: 1, replica: 8
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -326.657009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.657009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.928959 (E_RNA)
where:
Base-Base interactions energy: -230.973
where: short stacking energy: -96.481
Base-Backbone interact. energy: 3.258
local terms energy: -99.214233
where:
bonds (distance) C4'-P energy: -18.946
bonds (distance) P-C4' energy: -23.029
flat angles C4'-P-C4' energy: -18.290
flat angles P-C4'-P energy: -16.934
tors. eta vs tors. theta energy: -22.015
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 60
Temperature: 0.964286
Total energy: -307.745771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.745771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.793053 (E_RNA)
where:
Base-Base interactions energy: -220.925
where: short stacking energy: -79.308
Base-Backbone interact. energy: -0.318
local terms energy: -86.550513
where:
bonds (distance) C4'-P energy: -20.283
bonds (distance) P-C4' energy: -20.971
flat angles C4'-P-C4' energy: -16.690
flat angles P-C4'-P energy: -11.693
tors. eta vs tors. theta energy: -16.914
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: 6
=====================================
Write number: 60
Temperature: 1.028571
Total energy: -281.880931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.880931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.921984 (E_RNA)
where:
Base-Base interactions energy: -203.024
where: short stacking energy: -74.613
Base-Backbone interact. energy: -0.673
local terms energy: -78.225179
where:
bonds (distance) C4'-P energy: -15.775
bonds (distance) P-C4' energy: -17.654
flat angles C4'-P-C4' energy: -17.608
flat angles P-C4'-P energy: -10.358
tors. eta vs tors. theta energy: -16.831
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 60
Temperature: 1.092857
Total energy: -267.463701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.463701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.479272 (E_RNA)
where:
Base-Base interactions energy: -181.564
where: short stacking energy: -72.780
Base-Backbone interact. energy: -0.170
local terms energy: -88.745566
where:
bonds (distance) C4'-P energy: -20.313
bonds (distance) P-C4' energy: -19.213
flat angles C4'-P-C4' energy: -16.008
flat angles P-C4'-P energy: -13.825
tors. eta vs tors. theta energy: -19.387
Dist. restrs. and SS energy: 3.016 (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: 60
Temperature: 1.157143
Total energy: -289.713602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.713602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.053387 (E_RNA)
where:
Base-Base interactions energy: -196.000
where: short stacking energy: -89.183
Base-Backbone interact. energy: -0.248
local terms energy: -93.805608
where:
bonds (distance) C4'-P energy: -19.272
bonds (distance) P-C4' energy: -16.336
flat angles C4'-P-C4' energy: -24.007
flat angles P-C4'-P energy: -10.119
tors. eta vs tors. theta energy: -24.072
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: 3
=====================================
Write number: 60
Temperature: 1.221429
Total energy: -242.387611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.387611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.548562 (E_RNA)
where:
Base-Base interactions energy: -163.625
where: short stacking energy: -54.862
Base-Backbone interact. energy: 0.909
local terms energy: -79.832474
where:
bonds (distance) C4'-P energy: -22.064
bonds (distance) P-C4' energy: -14.926
flat angles C4'-P-C4' energy: -21.302
flat angles P-C4'-P energy: -13.930
tors. eta vs tors. theta energy: -7.611
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: 7, replica: 4
=====================================
Write number: 60
Temperature: 1.285714
Total energy: -222.112875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.112875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.855137 (E_RNA)
where:
Base-Base interactions energy: -156.321
where: short stacking energy: -54.914
Base-Backbone interact. energy: 0.120
local terms energy: -66.654127
where:
bonds (distance) C4'-P energy: -10.438
bonds (distance) P-C4' energy: -14.259
flat angles C4'-P-C4' energy: -17.565
flat angles P-C4'-P energy: -13.685
tors. eta vs tors. theta energy: -10.707
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -192.643008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.643008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.526505 (E_RNA)
where:
Base-Base interactions energy: -148.607
where: short stacking energy: -56.219
Base-Backbone interact. energy: -0.665
local terms energy: -51.254312
where:
bonds (distance) C4'-P energy: -13.004
bonds (distance) P-C4' energy: -20.481
flat angles C4'-P-C4' energy: -12.738
flat angles P-C4'-P energy: -0.720
tors. eta vs tors. theta energy: -4.311
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: 8
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -317.193243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.193243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.372767 (E_RNA)
where:
Base-Base interactions energy: -224.164
where: short stacking energy: -91.090
Base-Backbone interact. energy: -0.543
local terms energy: -92.666101
where:
bonds (distance) C4'-P energy: -19.313
bonds (distance) P-C4' energy: -17.358
flat angles C4'-P-C4' energy: -21.789
flat angles P-C4'-P energy: -13.786
tors. eta vs tors. theta energy: -20.420
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: 2, replica: 5
=====================================
Write number: 61
Temperature: 0.964286
Total energy: -306.561545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.561545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.716319 (E_RNA)
where:
Base-Base interactions energy: -213.807
where: short stacking energy: -82.117
Base-Backbone interact. energy: -0.707
local terms energy: -92.202681
where:
bonds (distance) C4'-P energy: -22.141
bonds (distance) P-C4' energy: -21.021
flat angles C4'-P-C4' energy: -16.420
flat angles P-C4'-P energy: -14.341
tors. eta vs tors. theta energy: -18.281
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: 6
=====================================
Write number: 61
Temperature: 1.028571
Total energy: -285.527687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.527687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.827410 (E_RNA)
where:
Base-Base interactions energy: -209.529
where: short stacking energy: -64.668
Base-Backbone interact. energy: -0.481
local terms energy: -75.816793
where:
bonds (distance) C4'-P energy: -15.509
bonds (distance) P-C4' energy: -19.581
flat angles C4'-P-C4' energy: -16.954
flat angles P-C4'-P energy: -12.208
tors. eta vs tors. theta energy: -11.564
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: 4, replica: 1
=====================================
Write number: 61
Temperature: 1.092857
Total energy: -295.895614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.895614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.015663 (E_RNA)
where:
Base-Base interactions energy: -200.901
where: short stacking energy: -87.297
Base-Backbone interact. energy: -0.580
local terms energy: -94.534446
where:
bonds (distance) C4'-P energy: -18.971
bonds (distance) P-C4' energy: -22.173
flat angles C4'-P-C4' energy: -21.935
flat angles P-C4'-P energy: -12.859
tors. eta vs tors. theta energy: -18.596
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: 2
=====================================
Write number: 61
Temperature: 1.157143
Total energy: -268.276523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.276523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.324245 (E_RNA)
where:
Base-Base interactions energy: -189.014
where: short stacking energy: -68.582
Base-Backbone interact. energy: -0.590
local terms energy: -79.720148
where:
bonds (distance) C4'-P energy: -20.419
bonds (distance) P-C4' energy: -17.591
flat angles C4'-P-C4' energy: -18.292
flat angles P-C4'-P energy: -5.808
tors. eta vs tors. theta energy: -17.610
Dist. restrs. and SS energy: 1.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 61
Temperature: 1.221429
Total energy: -242.957068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.957068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.187054 (E_RNA)
where:
Base-Base interactions energy: -168.815
where: short stacking energy: -55.481
Base-Backbone interact. energy: -0.570
local terms energy: -73.801327
where:
bonds (distance) C4'-P energy: -18.097
bonds (distance) P-C4' energy: -16.529
flat angles C4'-P-C4' energy: -17.901
flat angles P-C4'-P energy: -13.116
tors. eta vs tors. theta energy: -8.159
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: 4
=====================================
Write number: 61
Temperature: 1.285714
Total energy: -237.758733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.758733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.732016 (E_RNA)
where:
Base-Base interactions energy: -170.903
where: short stacking energy: -62.253
Base-Backbone interact. energy: -2.539
local terms energy: -65.289610
where:
bonds (distance) C4'-P energy: -15.072
bonds (distance) P-C4' energy: -17.872
flat angles C4'-P-C4' energy: -10.078
flat angles P-C4'-P energy: -11.606
tors. eta vs tors. theta energy: -10.662
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: 8, replica: 7
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -186.432485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.432485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.685928 (E_RNA)
where:
Base-Base interactions energy: -121.657
where: short stacking energy: -43.136
Base-Backbone interact. energy: -0.471
local terms energy: -69.558665
where:
bonds (distance) C4'-P energy: -11.591
bonds (distance) P-C4' energy: -20.243
flat angles C4'-P-C4' energy: -20.829
flat angles P-C4'-P energy: -7.461
tors. eta vs tors. theta energy: -9.435
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: 1, replica: 5
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -316.596240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.596240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.783660 (E_RNA)
where:
Base-Base interactions energy: -234.694
where: short stacking energy: -93.367
Base-Backbone interact. energy: 0.378
local terms energy: -82.468290
where:
bonds (distance) C4'-P energy: -12.677
bonds (distance) P-C4' energy: -21.615
flat angles C4'-P-C4' energy: -17.665
flat angles P-C4'-P energy: -13.552
tors. eta vs tors. theta energy: -16.959
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: 8
=====================================
Write number: 62
Temperature: 0.964286
Total energy: -318.454806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.454806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.688453 (E_RNA)
where:
Base-Base interactions energy: -221.613
where: short stacking energy: -90.824
Base-Backbone interact. energy: -0.428
local terms energy: -96.647359
where:
bonds (distance) C4'-P energy: -21.265
bonds (distance) P-C4' energy: -20.982
flat angles C4'-P-C4' energy: -19.550
flat angles P-C4'-P energy: -16.947
tors. eta vs tors. theta energy: -17.903
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: 1
=====================================
Write number: 62
Temperature: 1.028571
Total energy: -299.895457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.895457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.991731 (E_RNA)
where:
Base-Base interactions energy: -214.912
where: short stacking energy: -83.324
Base-Backbone interact. energy: 1.715
local terms energy: -86.794593
where:
bonds (distance) C4'-P energy: -19.381
bonds (distance) P-C4' energy: -11.479
flat angles C4'-P-C4' energy: -21.292
flat angles P-C4'-P energy: -12.248
tors. eta vs tors. theta energy: -22.396
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: 4, replica: 6
=====================================
Write number: 62
Temperature: 1.092857
Total energy: -282.058405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.058405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.137888 (E_RNA)
where:
Base-Base interactions energy: -191.010
where: short stacking energy: -68.486
Base-Backbone interact. energy: -0.755
local terms energy: -90.372867
where:
bonds (distance) C4'-P energy: -18.425
bonds (distance) P-C4' energy: -21.165
flat angles C4'-P-C4' energy: -19.716
flat angles P-C4'-P energy: -14.754
tors. eta vs tors. theta energy: -16.313
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: 2
=====================================
Write number: 62
Temperature: 1.157143
Total energy: -263.433945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.433945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.092589 (E_RNA)
where:
Base-Base interactions energy: -189.765
where: short stacking energy: -70.986
Base-Backbone interact. energy: 0.818
local terms energy: -77.145556
where:
bonds (distance) C4'-P energy: -14.056
bonds (distance) P-C4' energy: -20.002
flat angles C4'-P-C4' energy: -15.882
flat angles P-C4'-P energy: -10.924
tors. eta vs tors. theta energy: -16.282
Dist. restrs. and SS energy: 2.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 62
Temperature: 1.221429
Total energy: -238.805839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.805839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.090505 (E_RNA)
where:
Base-Base interactions energy: -163.714
where: short stacking energy: -57.077
Base-Backbone interact. energy: -0.111
local terms energy: -75.265636
where:
bonds (distance) C4'-P energy: -17.447
bonds (distance) P-C4' energy: -20.036
flat angles C4'-P-C4' energy: -14.634
flat angles P-C4'-P energy: -14.162
tors. eta vs tors. theta energy: -8.986
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: 4
=====================================
Write number: 62
Temperature: 1.285714
Total energy: -224.710447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.710447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.169724 (E_RNA)
where:
Base-Base interactions energy: -164.091
where: short stacking energy: -59.229
Base-Backbone interact. energy: -0.401
local terms energy: -60.677128
where:
bonds (distance) C4'-P energy: -12.872
bonds (distance) P-C4' energy: -13.787
flat angles C4'-P-C4' energy: -9.808
flat angles P-C4'-P energy: -11.822
tors. eta vs tors. theta energy: -12.388
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -197.706705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.706705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.950606 (E_RNA)
where:
Base-Base interactions energy: -137.826
where: short stacking energy: -58.357
Base-Backbone interact. energy: -0.375
local terms energy: -68.749719
where:
bonds (distance) C4'-P energy: -14.213
bonds (distance) P-C4' energy: -15.287
flat angles C4'-P-C4' energy: -11.892
flat angles P-C4'-P energy: -15.020
tors. eta vs tors. theta energy: -12.338
Dist. restrs. and SS energy: 9.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -334.297764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.297764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.545622 (E_RNA)
where:
Base-Base interactions energy: -242.820
where: short stacking energy: -81.979
Base-Backbone interact. energy: -0.491
local terms energy: -91.234272
where:
bonds (distance) C4'-P energy: -14.734
bonds (distance) P-C4' energy: -17.490
flat angles C4'-P-C4' energy: -23.965
flat angles P-C4'-P energy: -16.197
tors. eta vs tors. theta energy: -18.848
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 63
Temperature: 0.964286
Total energy: -310.402256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.402256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.427577 (E_RNA)
where:
Base-Base interactions energy: -217.051
where: short stacking energy: -87.054
Base-Backbone interact. energy: -0.075
local terms energy: -93.302018
where:
bonds (distance) C4'-P energy: -20.370
bonds (distance) P-C4' energy: -16.139
flat angles C4'-P-C4' energy: -19.341
flat angles P-C4'-P energy: -15.148
tors. eta vs tors. theta energy: -22.304
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: 63
Temperature: 1.028571
Total energy: -289.682675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.682675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.843606 (E_RNA)
where:
Base-Base interactions energy: -205.514
where: short stacking energy: -86.287
Base-Backbone interact. energy: -0.489
local terms energy: -83.840501
where:
bonds (distance) C4'-P energy: -13.340
bonds (distance) P-C4' energy: -17.314
flat angles C4'-P-C4' energy: -17.898
flat angles P-C4'-P energy: -14.042
tors. eta vs tors. theta energy: -21.246
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: 4, replica: 2
=====================================
Write number: 63
Temperature: 1.092857
Total energy: -265.975915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.975915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.753175 (E_RNA)
where:
Base-Base interactions energy: -200.622
where: short stacking energy: -69.899
Base-Backbone interact. energy: 0.879
local terms energy: -72.010673
where:
bonds (distance) C4'-P energy: -17.231
bonds (distance) P-C4' energy: -19.999
flat angles C4'-P-C4' energy: -15.383
flat angles P-C4'-P energy: -6.803
tors. eta vs tors. theta energy: -12.595
Dist. restrs. and SS energy: 5.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 63
Temperature: 1.157143
Total energy: -265.270884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.270884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.442975 (E_RNA)
where:
Base-Base interactions energy: -188.487
where: short stacking energy: -76.324
Base-Backbone interact. energy: -0.617
local terms energy: -76.338627
where:
bonds (distance) C4'-P energy: -18.164
bonds (distance) P-C4' energy: -21.094
flat angles C4'-P-C4' energy: -18.237
flat angles P-C4'-P energy: -4.553
tors. eta vs tors. theta energy: -14.290
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: 4
=====================================
Write number: 63
Temperature: 1.221429
Total energy: -260.738598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.738598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.548592 (E_RNA)
where:
Base-Base interactions energy: -183.128
where: short stacking energy: -74.661
Base-Backbone interact. energy: 0.353
local terms energy: -80.773031
where:
bonds (distance) C4'-P energy: -11.084
bonds (distance) P-C4' energy: -20.175
flat angles C4'-P-C4' energy: -15.942
flat angles P-C4'-P energy: -17.609
tors. eta vs tors. theta energy: -15.963
Dist. restrs. and SS energy: 2.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 63
Temperature: 1.285714
Total energy: -235.063967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.063967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.255973 (E_RNA)
where:
Base-Base interactions energy: -160.378
where: short stacking energy: -59.047
Base-Backbone interact. energy: -0.079
local terms energy: -74.798244
where:
bonds (distance) C4'-P energy: -13.729
bonds (distance) P-C4' energy: -17.412
flat angles C4'-P-C4' energy: -17.950
flat angles P-C4'-P energy: -13.930
tors. eta vs tors. theta energy: -11.776
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: 8, replica: 7
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -221.698752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.698752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.753690 (E_RNA)
where:
Base-Base interactions energy: -146.221
where: short stacking energy: -55.386
Base-Backbone interact. energy: 1.583
local terms energy: -82.115805
where:
bonds (distance) C4'-P energy: -17.787
bonds (distance) P-C4' energy: -19.591
flat angles C4'-P-C4' energy: -18.489
flat angles P-C4'-P energy: -11.921
tors. eta vs tors. theta energy: -14.327
Dist. restrs. and SS energy: 5.055 (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: 64
Temperature: 0.900000
Total energy: -325.644759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.644759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.882914 (E_RNA)
where:
Base-Base interactions energy: -231.023
where: short stacking energy: -85.446
Base-Backbone interact. energy: -0.500
local terms energy: -94.359653
where:
bonds (distance) C4'-P energy: -18.520
bonds (distance) P-C4' energy: -20.548
flat angles C4'-P-C4' energy: -21.055
flat angles P-C4'-P energy: -16.557
tors. eta vs tors. theta energy: -17.680
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: 1
=====================================
Write number: 64
Temperature: 0.964286
Total energy: -303.383437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.383437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.449280 (E_RNA)
where:
Base-Base interactions energy: -213.251
where: short stacking energy: -84.539
Base-Backbone interact. energy: 0.902
local terms energy: -91.099904
where:
bonds (distance) C4'-P energy: -16.641
bonds (distance) P-C4' energy: -20.180
flat angles C4'-P-C4' energy: -17.918
flat angles P-C4'-P energy: -16.571
tors. eta vs tors. theta energy: -19.790
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: 8
=====================================
Write number: 64
Temperature: 1.028571
Total energy: -288.330289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.330289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.415823 (E_RNA)
where:
Base-Base interactions energy: -205.130
where: short stacking energy: -75.651
Base-Backbone interact. energy: 1.135
local terms energy: -84.420667
where:
bonds (distance) C4'-P energy: -19.723
bonds (distance) P-C4' energy: -19.537
flat angles C4'-P-C4' energy: -16.760
flat angles P-C4'-P energy: -15.194
tors. eta vs tors. theta energy: -13.207
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: 2
=====================================
Write number: 64
Temperature: 1.092857
Total energy: -271.092377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.092377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.039457 (E_RNA)
where:
Base-Base interactions energy: -202.205
where: short stacking energy: -72.109
Base-Backbone interact. energy: -0.816
local terms energy: -72.018891
where:
bonds (distance) C4'-P energy: -16.253
bonds (distance) P-C4' energy: -18.680
flat angles C4'-P-C4' energy: -13.434
flat angles P-C4'-P energy: -6.379
tors. eta vs tors. theta energy: -17.273
Dist. restrs. and SS energy: 3.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 64
Temperature: 1.157143
Total energy: -263.968046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.968046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.530129 (E_RNA)
where:
Base-Base interactions energy: -183.334
where: short stacking energy: -72.572
Base-Backbone interact. energy: 0.507
local terms energy: -81.702680
where:
bonds (distance) C4'-P energy: -20.949
bonds (distance) P-C4' energy: -19.339
flat angles C4'-P-C4' energy: -15.886
flat angles P-C4'-P energy: -7.652
tors. eta vs tors. theta energy: -17.876
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: 6, replica: 4
=====================================
Write number: 64
Temperature: 1.221429
Total energy: -238.275117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.275117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.412124 (E_RNA)
where:
Base-Base interactions energy: -160.270
where: short stacking energy: -61.288
Base-Backbone interact. energy: -0.115
local terms energy: -79.027738
where:
bonds (distance) C4'-P energy: -18.963
bonds (distance) P-C4' energy: -18.067
flat angles C4'-P-C4' energy: -14.630
flat angles P-C4'-P energy: -15.277
tors. eta vs tors. theta energy: -12.091
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: 3
=====================================
Write number: 64
Temperature: 1.285714
Total energy: -240.759290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.759290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.953128 (E_RNA)
where:
Base-Base interactions energy: -161.239
where: short stacking energy: -57.982
Base-Backbone interact. energy: -0.682
local terms energy: -79.031616
where:
bonds (distance) C4'-P energy: -18.543
bonds (distance) P-C4' energy: -14.584
flat angles C4'-P-C4' energy: -22.595
flat angles P-C4'-P energy: -12.128
tors. eta vs tors. theta energy: -11.182
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: 7
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -208.348278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.348278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.741789 (E_RNA)
where:
Base-Base interactions energy: -156.175
where: short stacking energy: -65.641
Base-Backbone interact. energy: -0.053
local terms energy: -57.513401
where:
bonds (distance) C4'-P energy: -14.690
bonds (distance) P-C4' energy: -14.012
flat angles C4'-P-C4' energy: -12.783
flat angles P-C4'-P energy: -5.242
tors. eta vs tors. theta energy: -10.786
Dist. restrs. and SS energy: 5.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -328.299181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.299181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.490017 (E_RNA)
where:
Base-Base interactions energy: -235.338
where: short stacking energy: -90.734
Base-Backbone interact. energy: -1.304
local terms energy: -91.847554
where:
bonds (distance) C4'-P energy: -14.785
bonds (distance) P-C4' energy: -17.770
flat angles C4'-P-C4' energy: -22.760
flat angles P-C4'-P energy: -17.676
tors. eta vs tors. theta energy: -18.856
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: 1
=====================================
Write number: 65
Temperature: 0.964286
Total energy: -313.534609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.534609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.636202 (E_RNA)
where:
Base-Base interactions energy: -217.153
where: short stacking energy: -93.350
Base-Backbone interact. energy: -0.277
local terms energy: -96.206708
where:
bonds (distance) C4'-P energy: -17.430
bonds (distance) P-C4' energy: -21.615
flat angles C4'-P-C4' energy: -21.779
flat angles P-C4'-P energy: -15.655
tors. eta vs tors. theta energy: -19.727
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: 3, replica: 8
=====================================
Write number: 65
Temperature: 1.028571
Total energy: -284.676337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.676337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.912802 (E_RNA)
where:
Base-Base interactions energy: -200.900
where: short stacking energy: -84.440
Base-Backbone interact. energy: -0.670
local terms energy: -83.342972
where:
bonds (distance) C4'-P energy: -14.011
bonds (distance) P-C4' energy: -20.830
flat angles C4'-P-C4' energy: -20.910
flat angles P-C4'-P energy: -8.438
tors. eta vs tors. theta energy: -19.153
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 65
Temperature: 1.092857
Total energy: -270.956787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.956787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.547778 (E_RNA)
where:
Base-Base interactions energy: -192.231
where: short stacking energy: -71.121
Base-Backbone interact. energy: -0.369
local terms energy: -80.947930
where:
bonds (distance) C4'-P energy: -19.286
bonds (distance) P-C4' energy: -18.076
flat angles C4'-P-C4' energy: -15.740
flat angles P-C4'-P energy: -10.732
tors. eta vs tors. theta energy: -17.115
Dist. restrs. and SS energy: 2.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 65
Temperature: 1.157143
Total energy: -263.174754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.174754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.226531 (E_RNA)
where:
Base-Base interactions energy: -182.714
where: short stacking energy: -70.731
Base-Backbone interact. energy: -0.895
local terms energy: -79.617933
where:
bonds (distance) C4'-P energy: -18.166
bonds (distance) P-C4' energy: -18.785
flat angles C4'-P-C4' energy: -19.269
flat angles P-C4'-P energy: -11.769
tors. eta vs tors. theta energy: -11.630
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: 65
Temperature: 1.221429
Total energy: -230.231061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.231061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.390322 (E_RNA)
where:
Base-Base interactions energy: -164.894
where: short stacking energy: -60.071
Base-Backbone interact. energy: -0.399
local terms energy: -65.097961
where:
bonds (distance) C4'-P energy: -16.557
bonds (distance) P-C4' energy: -18.034
flat angles C4'-P-C4' energy: -14.339
flat angles P-C4'-P energy: -9.163
tors. eta vs tors. theta energy: -7.004
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: 4
=====================================
Write number: 65
Temperature: 1.285714
Total energy: -227.770555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.770555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.069866 (E_RNA)
where:
Base-Base interactions energy: -156.355
where: short stacking energy: -59.016
Base-Backbone interact. energy: -0.470
local terms energy: -71.244835
where:
bonds (distance) C4'-P energy: -16.722
bonds (distance) P-C4' energy: -21.715
flat angles C4'-P-C4' energy: -14.434
flat angles P-C4'-P energy: -5.541
tors. eta vs tors. theta energy: -12.833
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: 8, replica: 7
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -194.968873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.968873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.615195 (E_RNA)
where:
Base-Base interactions energy: -147.273
where: short stacking energy: -48.011
Base-Backbone interact. energy: -0.929
local terms energy: -51.413791
where:
bonds (distance) C4'-P energy: -10.302
bonds (distance) P-C4' energy: -12.528
flat angles C4'-P-C4' energy: -16.608
flat angles P-C4'-P energy: -6.657
tors. eta vs tors. theta energy: -5.320
Dist. restrs. and SS energy: 4.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -322.786805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.786805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.789925 (E_RNA)
where:
Base-Base interactions energy: -237.424
where: short stacking energy: -100.526
Base-Backbone interact. energy: 1.870
local terms energy: -87.235872
where:
bonds (distance) C4'-P energy: -19.128
bonds (distance) P-C4' energy: -20.629
flat angles C4'-P-C4' energy: -10.270
flat angles P-C4'-P energy: -17.268
tors. eta vs tors. theta energy: -19.940
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: 66
Temperature: 0.964286
Total energy: -322.737246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.737246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.979093 (E_RNA)
where:
Base-Base interactions energy: -240.761
where: short stacking energy: -88.240
Base-Backbone interact. energy: 0.819
local terms energy: -83.037178
where:
bonds (distance) C4'-P energy: -18.175
bonds (distance) P-C4' energy: -8.634
flat angles C4'-P-C4' energy: -21.065
flat angles P-C4'-P energy: -18.176
tors. eta vs tors. theta energy: -16.988
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: 8
=====================================
Write number: 66
Temperature: 1.028571
Total energy: -303.894496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.894496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.949065 (E_RNA)
where:
Base-Base interactions energy: -211.826
where: short stacking energy: -89.686
Base-Backbone interact. energy: 1.893
local terms energy: -94.016054
where:
bonds (distance) C4'-P energy: -17.356
bonds (distance) P-C4' energy: -22.010
flat angles C4'-P-C4' energy: -22.226
flat angles P-C4'-P energy: -10.568
tors. eta vs tors. theta energy: -21.855
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: 66
Temperature: 1.092857
Total energy: -261.010472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.010472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.910707 (E_RNA)
where:
Base-Base interactions energy: -187.685
where: short stacking energy: -69.558
Base-Backbone interact. energy: -0.363
local terms energy: -76.862106
where:
bonds (distance) C4'-P energy: -16.014
bonds (distance) P-C4' energy: -17.044
flat angles C4'-P-C4' energy: -19.598
flat angles P-C4'-P energy: -8.814
tors. eta vs tors. theta energy: -15.392
Dist. restrs. and SS energy: 3.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 66
Temperature: 1.157143
Total energy: -237.316248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.316248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.644607 (E_RNA)
where:
Base-Base interactions energy: -157.702
where: short stacking energy: -59.850
Base-Backbone interact. energy: -0.418
local terms energy: -79.525491
where:
bonds (distance) C4'-P energy: -19.832
bonds (distance) P-C4' energy: -21.498
flat angles C4'-P-C4' energy: -17.264
flat angles P-C4'-P energy: -9.466
tors. eta vs tors. theta energy: -11.466
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: 6, replica: 3
=====================================
Write number: 66
Temperature: 1.221429
Total energy: -223.782996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.782996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.023205 (E_RNA)
where:
Base-Base interactions energy: -153.571
where: short stacking energy: -56.092
Base-Backbone interact. energy: -0.231
local terms energy: -70.221634
where:
bonds (distance) C4'-P energy: -17.100
bonds (distance) P-C4' energy: -20.547
flat angles C4'-P-C4' energy: -10.482
flat angles P-C4'-P energy: -13.786
tors. eta vs tors. theta energy: -8.306
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: 7, replica: 4
=====================================
Write number: 66
Temperature: 1.285714
Total energy: -230.489943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.489943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.583576 (E_RNA)
where:
Base-Base interactions energy: -154.260
where: short stacking energy: -52.604
Base-Backbone interact. energy: -0.409
local terms energy: -75.914685
where:
bonds (distance) C4'-P energy: -16.327
bonds (distance) P-C4' energy: -20.866
flat angles C4'-P-C4' energy: -15.707
flat angles P-C4'-P energy: -5.723
tors. eta vs tors. theta energy: -17.291
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: 8, replica: 7
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -182.968749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.968749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.375678 (E_RNA)
where:
Base-Base interactions energy: -130.411
where: short stacking energy: -51.679
Base-Backbone interact. energy: 1.478
local terms energy: -60.442819
where:
bonds (distance) C4'-P energy: -13.155
bonds (distance) P-C4' energy: -15.800
flat angles C4'-P-C4' energy: -13.643
flat angles P-C4'-P energy: -7.944
tors. eta vs tors. theta energy: -9.901
Dist. restrs. and SS energy: 6.407 (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: 1
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -324.629980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.629980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.679070 (E_RNA)
where:
Base-Base interactions energy: -232.489
where: short stacking energy: -91.996
Base-Backbone interact. energy: -0.359
local terms energy: -91.830308
where:
bonds (distance) C4'-P energy: -17.765
bonds (distance) P-C4' energy: -19.823
flat angles C4'-P-C4' energy: -16.545
flat angles P-C4'-P energy: -17.424
tors. eta vs tors. theta energy: -20.273
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 67
Temperature: 0.964286
Total energy: -317.633848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.633848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.881004 (E_RNA)
where:
Base-Base interactions energy: -226.116
where: short stacking energy: -88.725
Base-Backbone interact. energy: -0.273
local terms energy: -91.492182
where:
bonds (distance) C4'-P energy: -19.451
bonds (distance) P-C4' energy: -20.154
flat angles C4'-P-C4' energy: -19.215
flat angles P-C4'-P energy: -16.750
tors. eta vs tors. theta energy: -15.921
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: 8
=====================================
Write number: 67
Temperature: 1.028571
Total energy: -280.642637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.642637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.732418 (E_RNA)
where:
Base-Base interactions energy: -198.704
where: short stacking energy: -77.918
Base-Backbone interact. energy: -1.375
local terms energy: -80.653647
where:
bonds (distance) C4'-P energy: -19.389
bonds (distance) P-C4' energy: -20.144
flat angles C4'-P-C4' energy: -19.131
flat angles P-C4'-P energy: -7.107
tors. eta vs tors. theta energy: -14.882
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: 6
=====================================
Write number: 67
Temperature: 1.092857
Total energy: -253.170613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.170613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.534869 (E_RNA)
where:
Base-Base interactions energy: -169.982
where: short stacking energy: -61.390
Base-Backbone interact. energy: -1.100
local terms energy: -82.452964
where:
bonds (distance) C4'-P energy: -17.205
bonds (distance) P-C4' energy: -19.999
flat angles C4'-P-C4' energy: -20.067
flat angles P-C4'-P energy: -11.038
tors. eta vs tors. theta energy: -14.144
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: 2
=====================================
Write number: 67
Temperature: 1.157143
Total energy: -258.054015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.054015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.666541 (E_RNA)
where:
Base-Base interactions energy: -186.554
where: short stacking energy: -76.376
Base-Backbone interact. energy: -0.240
local terms energy: -74.873200
where:
bonds (distance) C4'-P energy: -12.323
bonds (distance) P-C4' energy: -16.476
flat angles C4'-P-C4' energy: -17.780
flat angles P-C4'-P energy: -9.018
tors. eta vs tors. theta energy: -19.277
Dist. restrs. and SS energy: 3.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 67
Temperature: 1.221429
Total energy: -245.994215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.994215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.116660 (E_RNA)
where:
Base-Base interactions energy: -181.351
where: short stacking energy: -67.038
Base-Backbone interact. energy: -0.537
local terms energy: -64.228963
where:
bonds (distance) C4'-P energy: -14.053
bonds (distance) P-C4' energy: -15.707
flat angles C4'-P-C4' energy: -7.789
flat angles P-C4'-P energy: -9.725
tors. eta vs tors. theta energy: -16.955
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: 7, replica: 3
=====================================
Write number: 67
Temperature: 1.285714
Total energy: -217.082243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.082243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.376405 (E_RNA)
where:
Base-Base interactions energy: -160.604
where: short stacking energy: -57.178
Base-Backbone interact. energy: -0.319
local terms energy: -56.453859
where:
bonds (distance) C4'-P energy: -6.103
bonds (distance) P-C4' energy: -16.796
flat angles C4'-P-C4' energy: -17.381
flat angles P-C4'-P energy: -6.673
tors. eta vs tors. theta energy: -9.501
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -158.461890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.461890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.254351 (E_RNA)
where:
Base-Base interactions energy: -122.627
where: short stacking energy: -51.488
Base-Backbone interact. energy: 0.233
local terms energy: -43.860692
where:
bonds (distance) C4'-P energy: -14.433
bonds (distance) P-C4' energy: -9.470
flat angles C4'-P-C4' energy: -11.733
flat angles P-C4'-P energy: -3.934
tors. eta vs tors. theta energy: -4.291
Dist. restrs. and SS energy: 7.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -319.844845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.844845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.937391 (E_RNA)
where:
Base-Base interactions energy: -224.439
where: short stacking energy: -92.102
Base-Backbone interact. energy: -0.368
local terms energy: -95.130164
where:
bonds (distance) C4'-P energy: -19.489
bonds (distance) P-C4' energy: -20.601
flat angles C4'-P-C4' energy: -20.915
flat angles P-C4'-P energy: -12.821
tors. eta vs tors. theta energy: -21.305
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: 68
Temperature: 0.964286
Total energy: -314.952577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.952577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.011806 (E_RNA)
where:
Base-Base interactions energy: -229.288
where: short stacking energy: -84.878
Base-Backbone interact. energy: -0.300
local terms energy: -85.424053
where:
bonds (distance) C4'-P energy: -17.898
bonds (distance) P-C4' energy: -19.474
flat angles C4'-P-C4' energy: -18.897
flat angles P-C4'-P energy: -10.248
tors. eta vs tors. theta energy: -18.907
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: 8
=====================================
Write number: 68
Temperature: 1.028571
Total energy: -289.611029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.611029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.251676 (E_RNA)
where:
Base-Base interactions energy: -201.570
where: short stacking energy: -83.956
Base-Backbone interact. energy: 1.197
local terms energy: -89.878175
where:
bonds (distance) C4'-P energy: -15.418
bonds (distance) P-C4' energy: -20.325
flat angles C4'-P-C4' energy: -22.991
flat angles P-C4'-P energy: -14.962
tors. eta vs tors. theta energy: -16.182
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 68
Temperature: 1.092857
Total energy: -257.107136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.107136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.573380 (E_RNA)
where:
Base-Base interactions energy: -167.971
where: short stacking energy: -65.602
Base-Backbone interact. energy: -0.686
local terms energy: -88.915769
where:
bonds (distance) C4'-P energy: -21.367
bonds (distance) P-C4' energy: -16.469
flat angles C4'-P-C4' energy: -20.991
flat angles P-C4'-P energy: -14.955
tors. eta vs tors. theta energy: -15.134
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: 2
=====================================
Write number: 68
Temperature: 1.157143
Total energy: -261.711749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.711749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.455803 (E_RNA)
where:
Base-Base interactions energy: -189.839
where: short stacking energy: -85.621
Base-Backbone interact. energy: -0.156
local terms energy: -74.461195
where:
bonds (distance) C4'-P energy: -10.940
bonds (distance) P-C4' energy: -13.218
flat angles C4'-P-C4' energy: -20.110
flat angles P-C4'-P energy: -8.652
tors. eta vs tors. theta energy: -21.542
Dist. restrs. and SS energy: 2.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 68
Temperature: 1.221429
Total energy: -242.014090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.014090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.108622 (E_RNA)
where:
Base-Base interactions energy: -178.723
where: short stacking energy: -66.986
Base-Backbone interact. energy: -1.949
local terms energy: -61.435789
where:
bonds (distance) C4'-P energy: -19.580
bonds (distance) P-C4' energy: -13.583
flat angles C4'-P-C4' energy: -9.993
flat angles P-C4'-P energy: -7.567
tors. eta vs tors. theta energy: -10.713
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: 3
=====================================
Write number: 68
Temperature: 1.285714
Total energy: -227.717478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.717478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.695046 (E_RNA)
where:
Base-Base interactions energy: -169.104
where: short stacking energy: -63.569
Base-Backbone interact. energy: -0.499
local terms energy: -59.092791
where:
bonds (distance) C4'-P energy: -11.241
bonds (distance) P-C4' energy: -15.825
flat angles C4'-P-C4' energy: -10.371
flat angles P-C4'-P energy: -10.241
tors. eta vs tors. theta energy: -11.415
Dist. restrs. and SS energy: 0.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -161.080564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.080564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.979525 (E_RNA)
where:
Base-Base interactions energy: -95.782
where: short stacking energy: -40.670
Base-Backbone interact. energy: -1.013
local terms energy: -73.184784
where:
bonds (distance) C4'-P energy: -14.782
bonds (distance) P-C4' energy: -16.607
flat angles C4'-P-C4' energy: -19.226
flat angles P-C4'-P energy: -7.936
tors. eta vs tors. theta energy: -14.635
Dist. restrs. and SS energy: 8.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -315.007659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.007659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.067591 (E_RNA)
where:
Base-Base interactions energy: -219.041
where: short stacking energy: -86.071
Base-Backbone interact. energy: -0.759
local terms energy: -95.267273
where:
bonds (distance) C4'-P energy: -20.560
bonds (distance) P-C4' energy: -19.409
flat angles C4'-P-C4' energy: -20.188
flat angles P-C4'-P energy: -13.823
tors. eta vs tors. theta energy: -21.288
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: 5
=====================================
Write number: 69
Temperature: 0.964286
Total energy: -319.767450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.767450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.995233 (E_RNA)
where:
Base-Base interactions energy: -230.012
where: short stacking energy: -88.058
Base-Backbone interact. energy: -0.644
local terms energy: -89.338993
where:
bonds (distance) C4'-P energy: -19.259
bonds (distance) P-C4' energy: -20.622
flat angles C4'-P-C4' energy: -18.979
flat angles P-C4'-P energy: -14.380
tors. eta vs tors. theta energy: -16.099
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 69
Temperature: 1.028571
Total energy: -273.033905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.033905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.368628 (E_RNA)
where:
Base-Base interactions energy: -185.044
where: short stacking energy: -73.773
Base-Backbone interact. energy: -0.392
local terms energy: -87.932277
where:
bonds (distance) C4'-P energy: -18.701
bonds (distance) P-C4' energy: -21.722
flat angles C4'-P-C4' energy: -18.311
flat angles P-C4'-P energy: -16.891
tors. eta vs tors. theta energy: -12.307
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: 2
=====================================
Write number: 69
Temperature: 1.092857
Total energy: -257.346200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.346200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.402159 (E_RNA)
where:
Base-Base interactions energy: -182.741
where: short stacking energy: -70.622
Base-Backbone interact. energy: -0.515
local terms energy: -76.146058
where:
bonds (distance) C4'-P energy: -17.866
bonds (distance) P-C4' energy: -20.666
flat angles C4'-P-C4' energy: -12.164
flat angles P-C4'-P energy: -11.278
tors. eta vs tors. theta energy: -14.172
Dist. restrs. and SS energy: 2.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 69
Temperature: 1.157143
Total energy: -263.174533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.174533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.350465 (E_RNA)
where:
Base-Base interactions energy: -194.896
where: short stacking energy: -70.216
Base-Backbone interact. energy: 1.686
local terms energy: -70.140124
where:
bonds (distance) C4'-P energy: -16.898
bonds (distance) P-C4' energy: -12.695
flat angles C4'-P-C4' energy: -18.733
flat angles P-C4'-P energy: -4.906
tors. eta vs tors. theta energy: -16.908
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: 6, replica: 3
=====================================
Write number: 69
Temperature: 1.221429
Total energy: -233.516137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.516137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.756466 (E_RNA)
where:
Base-Base interactions energy: -170.058
where: short stacking energy: -61.135
Base-Backbone interact. energy: -0.482
local terms energy: -63.216418
where:
bonds (distance) C4'-P energy: -16.871
bonds (distance) P-C4' energy: -8.619
flat angles C4'-P-C4' energy: -18.590
flat angles P-C4'-P energy: -9.266
tors. eta vs tors. theta energy: -9.870
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: 7, replica: 4
=====================================
Write number: 69
Temperature: 1.285714
Total energy: -225.690423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.690423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.073130 (E_RNA)
where:
Base-Base interactions energy: -155.821
where: short stacking energy: -52.484
Base-Backbone interact. energy: 1.000
local terms energy: -71.251897
where:
bonds (distance) C4'-P energy: -13.430
bonds (distance) P-C4' energy: -17.112
flat angles C4'-P-C4' energy: -18.097
flat angles P-C4'-P energy: -11.239
tors. eta vs tors. theta energy: -11.374
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: 8, replica: 7
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -175.568516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.568516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.072950 (E_RNA)
where:
Base-Base interactions energy: -117.093
where: short stacking energy: -46.099
Base-Backbone interact. energy: -0.171
local terms energy: -66.809378
where:
bonds (distance) C4'-P energy: -15.244
bonds (distance) P-C4' energy: -22.163
flat angles C4'-P-C4' energy: -13.783
flat angles P-C4'-P energy: -7.884
tors. eta vs tors. theta energy: -7.736
Dist. restrs. and SS energy: 8.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -324.752342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.752342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.969549 (E_RNA)
where:
Base-Base interactions energy: -230.052
where: short stacking energy: -92.290
Base-Backbone interact. energy: -0.012
local terms energy: -94.906213
where:
bonds (distance) C4'-P energy: -20.279
bonds (distance) P-C4' energy: -16.177
flat angles C4'-P-C4' energy: -19.432
flat angles P-C4'-P energy: -17.113
tors. eta vs tors. theta energy: -21.905
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: 1
=====================================
Write number: 70
Temperature: 0.964286
Total energy: -294.738268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.738268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.812704 (E_RNA)
where:
Base-Base interactions energy: -208.370
where: short stacking energy: -81.036
Base-Backbone interact. energy: -0.228
local terms energy: -86.215340
where:
bonds (distance) C4'-P energy: -13.459
bonds (distance) P-C4' energy: -20.304
flat angles C4'-P-C4' energy: -19.329
flat angles P-C4'-P energy: -14.589
tors. eta vs tors. theta energy: -18.533
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: 2
=====================================
Write number: 70
Temperature: 1.028571
Total energy: -277.052631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.052631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.138308 (E_RNA)
where:
Base-Base interactions energy: -199.110
where: short stacking energy: -81.940
Base-Backbone interact. energy: -1.087
local terms energy: -78.941831
where:
bonds (distance) C4'-P energy: -12.898
bonds (distance) P-C4' energy: -22.247
flat angles C4'-P-C4' energy: -16.843
flat angles P-C4'-P energy: -12.882
tors. eta vs tors. theta energy: -14.071
Dist. restrs. and SS energy: 2.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 70
Temperature: 1.092857
Total energy: -277.998805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.998805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.089010 (E_RNA)
where:
Base-Base interactions energy: -201.395
where: short stacking energy: -79.969
Base-Backbone interact. energy: 0.756
local terms energy: -77.449308
where:
bonds (distance) C4'-P energy: -17.211
bonds (distance) P-C4' energy: -14.337
flat angles C4'-P-C4' energy: -21.148
flat angles P-C4'-P energy: -12.031
tors. eta vs tors. theta energy: -12.722
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 70
Temperature: 1.157143
Total energy: -264.458628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.458628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.738097 (E_RNA)
where:
Base-Base interactions energy: -179.731
where: short stacking energy: -70.062
Base-Backbone interact. energy: -0.533
local terms energy: -84.474446
where:
bonds (distance) C4'-P energy: -17.786
bonds (distance) P-C4' energy: -18.130
flat angles C4'-P-C4' energy: -20.301
flat angles P-C4'-P energy: -12.808
tors. eta vs tors. theta energy: -15.449
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 70
Temperature: 1.221429
Total energy: -246.400692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.400692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.542669 (E_RNA)
where:
Base-Base interactions energy: -172.395
where: short stacking energy: -54.651
Base-Backbone interact. energy: -0.007
local terms energy: -74.140055
where:
bonds (distance) C4'-P energy: -18.237
bonds (distance) P-C4' energy: -21.123
flat angles C4'-P-C4' energy: -14.523
flat angles P-C4'-P energy: -12.163
tors. eta vs tors. theta energy: -8.094
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 70
Temperature: 1.285714
Total energy: -177.840915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.840915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.931436 (E_RNA)
where:
Base-Base interactions energy: -122.490
where: short stacking energy: -47.578
Base-Backbone interact. energy: 0.480
local terms energy: -64.920999
where:
bonds (distance) C4'-P energy: -4.998
bonds (distance) P-C4' energy: -18.685
flat angles C4'-P-C4' energy: -17.054
flat angles P-C4'-P energy: -13.942
tors. eta vs tors. theta energy: -10.242
Dist. restrs. and SS energy: 9.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -212.351479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.351479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.581334 (E_RNA)
where:
Base-Base interactions energy: -147.987
where: short stacking energy: -51.061
Base-Backbone interact. energy: -0.515
local terms energy: -66.080226
where:
bonds (distance) C4'-P energy: -12.110
bonds (distance) P-C4' energy: -15.678
flat angles C4'-P-C4' energy: -16.250
flat angles P-C4'-P energy: -7.400
tors. eta vs tors. theta energy: -14.642
Dist. restrs. and SS energy: 2.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -321.116631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.116631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.161316 (E_RNA)
where:
Base-Base interactions energy: -227.186
where: short stacking energy: -79.924
Base-Backbone interact. energy: -0.439
local terms energy: -93.535929
where:
bonds (distance) C4'-P energy: -22.585
bonds (distance) P-C4' energy: -18.892
flat angles C4'-P-C4' energy: -20.741
flat angles P-C4'-P energy: -18.732
tors. eta vs tors. theta energy: -12.586
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: 1
=====================================
Write number: 71
Temperature: 0.964286
Total energy: -301.802819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.802819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.876613 (E_RNA)
where:
Base-Base interactions energy: -220.726
where: short stacking energy: -84.197
Base-Backbone interact. energy: -0.525
local terms energy: -80.625775
where:
bonds (distance) C4'-P energy: -18.042
bonds (distance) P-C4' energy: -16.698
flat angles C4'-P-C4' energy: -17.488
flat angles P-C4'-P energy: -10.915
tors. eta vs tors. theta energy: -17.482
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: 2
=====================================
Write number: 71
Temperature: 1.028571
Total energy: -280.219537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.219537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.352944 (E_RNA)
where:
Base-Base interactions energy: -197.729
where: short stacking energy: -81.457
Base-Backbone interact. energy: -0.267
local terms energy: -84.357576
where:
bonds (distance) C4'-P energy: -17.865
bonds (distance) P-C4' energy: -17.779
flat angles C4'-P-C4' energy: -14.282
flat angles P-C4'-P energy: -14.011
tors. eta vs tors. theta energy: -20.420
Dist. restrs. and SS energy: 2.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 71
Temperature: 1.092857
Total energy: -270.801563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.801563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.801563 (E_RNA)
where:
Base-Base interactions energy: -188.932
where: short stacking energy: -67.206
Base-Backbone interact. energy: 0.447
local terms energy: -82.316914
where:
bonds (distance) C4'-P energy: -15.037
bonds (distance) P-C4' energy: -23.078
flat angles C4'-P-C4' energy: -16.553
flat angles P-C4'-P energy: -14.977
tors. eta vs tors. theta energy: -12.672
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 71
Temperature: 1.157143
Total energy: -274.242619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.242619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.670066 (E_RNA)
where:
Base-Base interactions energy: -195.495
where: short stacking energy: -77.162
Base-Backbone interact. energy: -0.272
local terms energy: -78.902339
where:
bonds (distance) C4'-P energy: -12.707
bonds (distance) P-C4' energy: -18.775
flat angles C4'-P-C4' energy: -18.654
flat angles P-C4'-P energy: -14.851
tors. eta vs tors. theta energy: -13.916
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 71
Temperature: 1.221429
Total energy: -232.295947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.295947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.806264 (E_RNA)
where:
Base-Base interactions energy: -166.738
where: short stacking energy: -55.058
Base-Backbone interact. energy: -0.552
local terms energy: -65.515893
where:
bonds (distance) C4'-P energy: -15.919
bonds (distance) P-C4' energy: -18.990
flat angles C4'-P-C4' energy: -13.227
flat angles P-C4'-P energy: -8.361
tors. eta vs tors. theta energy: -9.019
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 71
Temperature: 1.285714
Total energy: -181.620529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.620529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.877801 (E_RNA)
where:
Base-Base interactions energy: -131.714
where: short stacking energy: -59.998
Base-Backbone interact. energy: -0.173
local terms energy: -57.990099
where:
bonds (distance) C4'-P energy: -4.705
bonds (distance) P-C4' energy: -14.606
flat angles C4'-P-C4' energy: -20.189
flat angles P-C4'-P energy: -5.166
tors. eta vs tors. theta energy: -13.325
Dist. restrs. and SS energy: 8.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -197.610551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.610551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.438418 (E_RNA)
where:
Base-Base interactions energy: -136.732
where: short stacking energy: -41.741
Base-Backbone interact. energy: -0.552
local terms energy: -62.154635
where:
bonds (distance) C4'-P energy: -16.884
bonds (distance) P-C4' energy: -16.776
flat angles C4'-P-C4' energy: -14.299
flat angles P-C4'-P energy: -4.366
tors. eta vs tors. theta energy: -9.830
Dist. restrs. and SS energy: 1.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -305.821222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.821222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.914356 (E_RNA)
where:
Base-Base interactions energy: -218.023
where: short stacking energy: -86.396
Base-Backbone interact. energy: 0.029
local terms energy: -87.920311
where:
bonds (distance) C4'-P energy: -17.342
bonds (distance) P-C4' energy: -20.216
flat angles C4'-P-C4' energy: -22.042
flat angles P-C4'-P energy: -9.018
tors. eta vs tors. theta energy: -19.302
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: 72
Temperature: 0.964286
Total energy: -308.371330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.371330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.452800 (E_RNA)
where:
Base-Base interactions energy: -220.432
where: short stacking energy: -85.454
Base-Backbone interact. energy: -1.020
local terms energy: -87.001435
where:
bonds (distance) C4'-P energy: -19.893
bonds (distance) P-C4' energy: -17.235
flat angles C4'-P-C4' energy: -15.029
flat angles P-C4'-P energy: -16.635
tors. eta vs tors. theta energy: -18.210
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: 72
Temperature: 1.028571
Total energy: -276.537175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.537175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.550445 (E_RNA)
where:
Base-Base interactions energy: -197.202
where: short stacking energy: -80.800
Base-Backbone interact. energy: -0.668
local terms energy: -78.680634
where:
bonds (distance) C4'-P energy: -13.807
bonds (distance) P-C4' energy: -17.573
flat angles C4'-P-C4' energy: -20.266
flat angles P-C4'-P energy: -12.604
tors. eta vs tors. theta energy: -14.430
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: 2
=====================================
Write number: 72
Temperature: 1.092857
Total energy: -260.875291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.875291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.423556 (E_RNA)
where:
Base-Base interactions energy: -180.633
where: short stacking energy: -66.936
Base-Backbone interact. energy: -1.172
local terms energy: -81.618964
where:
bonds (distance) C4'-P energy: -18.366
bonds (distance) P-C4' energy: -18.486
flat angles C4'-P-C4' energy: -14.870
flat angles P-C4'-P energy: -11.864
tors. eta vs tors. theta energy: -18.033
Dist. restrs. and SS energy: 2.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 72
Temperature: 1.157143
Total energy: -269.205401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.205401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.720545 (E_RNA)
where:
Base-Base interactions energy: -191.063
where: short stacking energy: -72.475
Base-Backbone interact. energy: -0.991
local terms energy: -77.666623
where:
bonds (distance) C4'-P energy: -18.425
bonds (distance) P-C4' energy: -14.007
flat angles C4'-P-C4' energy: -17.078
flat angles P-C4'-P energy: -13.763
tors. eta vs tors. theta energy: -14.393
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 72
Temperature: 1.221429
Total energy: -230.344872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.344872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.085558 (E_RNA)
where:
Base-Base interactions energy: -158.512
where: short stacking energy: -54.173
Base-Backbone interact. energy: -0.094
local terms energy: -72.479477
where:
bonds (distance) C4'-P energy: -20.306
bonds (distance) P-C4' energy: -17.274
flat angles C4'-P-C4' energy: -18.829
flat angles P-C4'-P energy: -7.349
tors. eta vs tors. theta energy: -8.722
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 72
Temperature: 1.285714
Total energy: -215.861354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.861354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.161707 (E_RNA)
where:
Base-Base interactions energy: -159.363
where: short stacking energy: -59.200
Base-Backbone interact. energy: -0.094
local terms energy: -57.705512
where:
bonds (distance) C4'-P energy: -9.970
bonds (distance) P-C4' energy: -10.366
flat angles C4'-P-C4' energy: -14.588
flat angles P-C4'-P energy: -9.816
tors. eta vs tors. theta energy: -12.965
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: 7
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -163.475557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.475557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.201374 (E_RNA)
where:
Base-Base interactions energy: -103.846
where: short stacking energy: -49.329
Base-Backbone interact. energy: -0.811
local terms energy: -76.544595
where:
bonds (distance) C4'-P energy: -14.404
bonds (distance) P-C4' energy: -16.849
flat angles C4'-P-C4' energy: -17.732
flat angles P-C4'-P energy: -11.503
tors. eta vs tors. theta energy: -16.056
Dist. restrs. and SS energy: 17.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -316.504283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.504283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.626693 (E_RNA)
where:
Base-Base interactions energy: -217.070
where: short stacking energy: -91.130
Base-Backbone interact. energy: -0.401
local terms energy: -99.155306
where:
bonds (distance) C4'-P energy: -18.034
bonds (distance) P-C4' energy: -17.542
flat angles C4'-P-C4' energy: -22.847
flat angles P-C4'-P energy: -15.464
tors. eta vs tors. theta energy: -25.268
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: 5
=====================================
Write number: 73
Temperature: 0.964286
Total energy: -315.211606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.211606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.247819 (E_RNA)
where:
Base-Base interactions energy: -220.172
where: short stacking energy: -90.475
Base-Backbone interact. energy: -0.352
local terms energy: -94.723237
where:
bonds (distance) C4'-P energy: -21.877
bonds (distance) P-C4' energy: -15.900
flat angles C4'-P-C4' energy: -20.035
flat angles P-C4'-P energy: -14.912
tors. eta vs tors. theta energy: -21.998
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: 6
=====================================
Write number: 73
Temperature: 1.028571
Total energy: -264.448076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.448076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.697879 (E_RNA)
where:
Base-Base interactions energy: -187.219
where: short stacking energy: -69.980
Base-Backbone interact. energy: 2.708
local terms energy: -80.187717
where:
bonds (distance) C4'-P energy: -18.799
bonds (distance) P-C4' energy: -20.409
flat angles C4'-P-C4' energy: -19.637
flat angles P-C4'-P energy: -12.405
tors. eta vs tors. theta energy: -8.937
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: 4, replica: 8
=====================================
Write number: 73
Temperature: 1.092857
Total energy: -272.615554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.615554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.876820 (E_RNA)
where:
Base-Base interactions energy: -194.115
where: short stacking energy: -75.726
Base-Backbone interact. energy: 1.700
local terms energy: -80.461617
where:
bonds (distance) C4'-P energy: -18.204
bonds (distance) P-C4' energy: -22.817
flat angles C4'-P-C4' energy: -18.141
flat angles P-C4'-P energy: -9.822
tors. eta vs tors. theta energy: -11.477
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: 5, replica: 2
=====================================
Write number: 73
Temperature: 1.157143
Total energy: -253.597296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.597296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.719586 (E_RNA)
where:
Base-Base interactions energy: -172.693
where: short stacking energy: -66.215
Base-Backbone interact. energy: -1.273
local terms energy: -82.754242
where:
bonds (distance) C4'-P energy: -17.131
bonds (distance) P-C4' energy: -16.693
flat angles C4'-P-C4' energy: -17.463
flat angles P-C4'-P energy: -13.287
tors. eta vs tors. theta energy: -18.180
Dist. restrs. and SS energy: 3.122 (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: 4
=====================================
Write number: 73
Temperature: 1.221429
Total energy: -229.038496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.038496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.679457 (E_RNA)
where:
Base-Base interactions energy: -154.744
where: short stacking energy: -54.691
Base-Backbone interact. energy: -0.379
local terms energy: -74.556173
where:
bonds (distance) C4'-P energy: -19.269
bonds (distance) P-C4' energy: -20.267
flat angles C4'-P-C4' energy: -12.644
flat angles P-C4'-P energy: -11.779
tors. eta vs tors. theta energy: -10.598
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 73
Temperature: 1.285714
Total energy: -220.737130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.737130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.391555 (E_RNA)
where:
Base-Base interactions energy: -148.762
where: short stacking energy: -53.356
Base-Backbone interact. energy: -0.171
local terms energy: -72.459025
where:
bonds (distance) C4'-P energy: -19.625
bonds (distance) P-C4' energy: -18.787
flat angles C4'-P-C4' energy: -20.269
flat angles P-C4'-P energy: -10.818
tors. eta vs tors. theta energy: -2.959
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -173.589417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.589417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.871635 (E_RNA)
where:
Base-Base interactions energy: -124.285
where: short stacking energy: -51.402
Base-Backbone interact. energy: -0.515
local terms energy: -67.071875
where:
bonds (distance) C4'-P energy: -12.202
bonds (distance) P-C4' energy: -15.679
flat angles C4'-P-C4' energy: -15.662
flat angles P-C4'-P energy: -9.775
tors. eta vs tors. theta energy: -13.755
Dist. restrs. and SS energy: 18.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -306.346515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.346515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.441453 (E_RNA)
where:
Base-Base interactions energy: -210.033
where: short stacking energy: -87.165
Base-Backbone interact. energy: -0.474
local terms energy: -95.934883
where:
bonds (distance) C4'-P energy: -21.629
bonds (distance) P-C4' energy: -18.393
flat angles C4'-P-C4' energy: -19.708
flat angles P-C4'-P energy: -11.768
tors. eta vs tors. theta energy: -24.437
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: 5
=====================================
Write number: 74
Temperature: 0.964286
Total energy: -293.410573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.410573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.448080 (E_RNA)
where:
Base-Base interactions energy: -207.940
where: short stacking energy: -84.191
Base-Backbone interact. energy: -0.435
local terms energy: -85.072887
where:
bonds (distance) C4'-P energy: -15.582
bonds (distance) P-C4' energy: -16.618
flat angles C4'-P-C4' energy: -17.965
flat angles P-C4'-P energy: -15.988
tors. eta vs tors. theta energy: -18.920
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: 6
=====================================
Write number: 74
Temperature: 1.028571
Total energy: -280.024453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.024453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.082119 (E_RNA)
where:
Base-Base interactions energy: -201.829
where: short stacking energy: -73.973
Base-Backbone interact. energy: 0.281
local terms energy: -78.534307
where:
bonds (distance) C4'-P energy: -17.175
bonds (distance) P-C4' energy: -19.993
flat angles C4'-P-C4' energy: -17.739
flat angles P-C4'-P energy: -11.101
tors. eta vs tors. theta energy: -12.526
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: 74
Temperature: 1.092857
Total energy: -262.631765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.631765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.847931 (E_RNA)
where:
Base-Base interactions energy: -191.343
where: short stacking energy: -74.990
Base-Backbone interact. energy: -0.128
local terms energy: -71.376532
where:
bonds (distance) C4'-P energy: -9.363
bonds (distance) P-C4' energy: -17.591
flat angles C4'-P-C4' energy: -21.401
flat angles P-C4'-P energy: -12.830
tors. eta vs tors. theta energy: -10.191
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: 5, replica: 2
=====================================
Write number: 74
Temperature: 1.157143
Total energy: -258.513058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.513058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.015400 (E_RNA)
where:
Base-Base interactions energy: -190.044
where: short stacking energy: -75.459
Base-Backbone interact. energy: -0.609
local terms energy: -72.362345
where:
bonds (distance) C4'-P energy: -17.231
bonds (distance) P-C4' energy: -17.439
flat angles C4'-P-C4' energy: -12.372
flat angles P-C4'-P energy: -11.021
tors. eta vs tors. theta energy: -14.299
Dist. restrs. and SS energy: 4.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 74
Temperature: 1.221429
Total energy: -220.814007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.814007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.277368 (E_RNA)
where:
Base-Base interactions energy: -160.889
where: short stacking energy: -55.962
Base-Backbone interact. energy: -0.214
local terms energy: -60.173938
where:
bonds (distance) C4'-P energy: -12.914
bonds (distance) P-C4' energy: -15.092
flat angles C4'-P-C4' energy: -7.364
flat angles P-C4'-P energy: -12.104
tors. eta vs tors. theta energy: -12.700
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 74
Temperature: 1.285714
Total energy: -175.186583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.186583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.350576 (E_RNA)
where:
Base-Base interactions energy: -122.981
where: short stacking energy: -48.081
Base-Backbone interact. energy: -0.279
local terms energy: -64.090025
where:
bonds (distance) C4'-P energy: -13.427
bonds (distance) P-C4' energy: -16.618
flat angles C4'-P-C4' energy: -14.022
flat angles P-C4'-P energy: -8.674
tors. eta vs tors. theta energy: -11.350
Dist. restrs. and SS energy: 12.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -221.035007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.035007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.586935 (E_RNA)
where:
Base-Base interactions energy: -159.466
where: short stacking energy: -56.929
Base-Backbone interact. energy: 3.282
local terms energy: -65.403552
where:
bonds (distance) C4'-P energy: -20.134
bonds (distance) P-C4' energy: -16.160
flat angles C4'-P-C4' energy: -14.547
flat angles P-C4'-P energy: -6.282
tors. eta vs tors. theta energy: -8.281
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: 1, replica: 1
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -304.332172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.332172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.471818 (E_RNA)
where:
Base-Base interactions energy: -218.084
where: short stacking energy: -85.481
Base-Backbone interact. energy: 0.239
local terms energy: -86.626497
where:
bonds (distance) C4'-P energy: -20.460
bonds (distance) P-C4' energy: -20.718
flat angles C4'-P-C4' energy: -17.183
flat angles P-C4'-P energy: -7.948
tors. eta vs tors. theta energy: -20.317
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: 6
=====================================
Write number: 75
Temperature: 0.964286
Total energy: -291.639053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.639053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.814158 (E_RNA)
where:
Base-Base interactions energy: -227.225
where: short stacking energy: -74.551
Base-Backbone interact. energy: 1.515
local terms energy: -66.103469
where:
bonds (distance) C4'-P energy: -18.241
bonds (distance) P-C4' energy: -19.717
flat angles C4'-P-C4' energy: -13.114
flat angles P-C4'-P energy: -6.648
tors. eta vs tors. theta energy: -8.383
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: 5
=====================================
Write number: 75
Temperature: 1.028571
Total energy: -302.920996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.920996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.190509 (E_RNA)
where:
Base-Base interactions energy: -216.974
where: short stacking energy: -79.826
Base-Backbone interact. energy: -0.306
local terms energy: -85.910178
where:
bonds (distance) C4'-P energy: -19.086
bonds (distance) P-C4' energy: -20.669
flat angles C4'-P-C4' energy: -17.636
flat angles P-C4'-P energy: -14.564
tors. eta vs tors. theta energy: -13.956
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 75
Temperature: 1.092857
Total energy: -270.084819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.084819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.900170 (E_RNA)
where:
Base-Base interactions energy: -193.265
where: short stacking energy: -70.025
Base-Backbone interact. energy: -0.355
local terms energy: -77.280189
where:
bonds (distance) C4'-P energy: -17.562
bonds (distance) P-C4' energy: -18.092
flat angles C4'-P-C4' energy: -16.472
flat angles P-C4'-P energy: -9.860
tors. eta vs tors. theta energy: -15.295
Dist. restrs. and SS energy: 0.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 75
Temperature: 1.157143
Total energy: -268.986339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.986339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.126430 (E_RNA)
where:
Base-Base interactions energy: -193.913
where: short stacking energy: -74.683
Base-Backbone interact. energy: -0.422
local terms energy: -74.791548
where:
bonds (distance) C4'-P energy: -19.605
bonds (distance) P-C4' energy: -16.698
flat angles C4'-P-C4' energy: -19.040
flat angles P-C4'-P energy: -7.782
tors. eta vs tors. theta energy: -11.666
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: 6, replica: 4
=====================================
Write number: 75
Temperature: 1.221429
Total energy: -242.850302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.850302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.981013 (E_RNA)
where:
Base-Base interactions energy: -171.307
where: short stacking energy: -62.586
Base-Backbone interact. energy: -1.808
local terms energy: -69.865936
where:
bonds (distance) C4'-P energy: -11.788
bonds (distance) P-C4' energy: -17.517
flat angles C4'-P-C4' energy: -18.892
flat angles P-C4'-P energy: -7.635
tors. eta vs tors. theta energy: -14.034
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: 7
=====================================
Write number: 75
Temperature: 1.285714
Total energy: -173.522212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.522212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.598915 (E_RNA)
where:
Base-Base interactions energy: -117.234
where: short stacking energy: -56.058
Base-Backbone interact. energy: -0.674
local terms energy: -65.691409
where:
bonds (distance) C4'-P energy: -20.283
bonds (distance) P-C4' energy: -19.112
flat angles C4'-P-C4' energy: -12.584
flat angles P-C4'-P energy: -8.423
tors. eta vs tors. theta energy: -5.290
Dist. restrs. and SS energy: 10.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -227.995426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.995426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.081735 (E_RNA)
where:
Base-Base interactions energy: -155.462
where: short stacking energy: -54.800
Base-Backbone interact. energy: -0.480
local terms energy: -72.139604
where:
bonds (distance) C4'-P energy: -17.019
bonds (distance) P-C4' energy: -18.159
flat angles C4'-P-C4' energy: -14.904
flat angles P-C4'-P energy: -10.091
tors. eta vs tors. theta energy: -11.966
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: 1, replica: 6
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -296.813784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.813784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.910926 (E_RNA)
where:
Base-Base interactions energy: -223.908
where: short stacking energy: -70.593
Base-Backbone interact. energy: 0.727
local terms energy: -73.729837
where:
bonds (distance) C4'-P energy: -19.897
bonds (distance) P-C4' energy: -19.601
flat angles C4'-P-C4' energy: -16.719
flat angles P-C4'-P energy: -8.573
tors. eta vs tors. theta energy: -8.940
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: 1
=====================================
Write number: 76
Temperature: 0.964286
Total energy: -300.927266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.927266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.011702 (E_RNA)
where:
Base-Base interactions energy: -211.132
where: short stacking energy: -90.277
Base-Backbone interact. energy: -0.186
local terms energy: -89.693835
where:
bonds (distance) C4'-P energy: -16.126
bonds (distance) P-C4' energy: -20.125
flat angles C4'-P-C4' energy: -19.624
flat angles P-C4'-P energy: -8.432
tors. eta vs tors. theta energy: -25.387
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 76
Temperature: 1.028571
Total energy: -272.013814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.013814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.556153 (E_RNA)
where:
Base-Base interactions energy: -188.796
where: short stacking energy: -73.051
Base-Backbone interact. energy: 0.089
local terms energy: -83.849129
where:
bonds (distance) C4'-P energy: -22.515
bonds (distance) P-C4' energy: -17.917
flat angles C4'-P-C4' energy: -17.477
flat angles P-C4'-P energy: -12.689
tors. eta vs tors. theta energy: -13.252
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 76
Temperature: 1.092857
Total energy: -281.712640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.712640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.966643 (E_RNA)
where:
Base-Base interactions energy: -199.919
where: short stacking energy: -75.301
Base-Backbone interact. energy: -0.704
local terms energy: -81.343555
where:
bonds (distance) C4'-P energy: -12.424
bonds (distance) P-C4' energy: -18.509
flat angles C4'-P-C4' energy: -20.641
flat angles P-C4'-P energy: -15.287
tors. eta vs tors. theta energy: -14.484
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 76
Temperature: 1.157143
Total energy: -246.390478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.390478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.714144 (E_RNA)
where:
Base-Base interactions energy: -177.789
where: short stacking energy: -68.518
Base-Backbone interact. energy: -0.172
local terms energy: -68.753210
where:
bonds (distance) C4'-P energy: -15.083
bonds (distance) P-C4' energy: -17.347
flat angles C4'-P-C4' energy: -15.574
flat angles P-C4'-P energy: -8.094
tors. eta vs tors. theta energy: -12.655
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: 8
=====================================
Write number: 76
Temperature: 1.221429
Total energy: -254.423228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.423228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.795388 (E_RNA)
where:
Base-Base interactions energy: -183.802
where: short stacking energy: -69.784
Base-Backbone interact. energy: -0.591
local terms energy: -70.401985
where:
bonds (distance) C4'-P energy: -22.684
bonds (distance) P-C4' energy: -8.444
flat angles C4'-P-C4' energy: -17.669
flat angles P-C4'-P energy: -10.523
tors. eta vs tors. theta energy: -11.083
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: 7, replica: 3
=====================================
Write number: 76
Temperature: 1.285714
Total energy: -235.478240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.478240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.510651 (E_RNA)
where:
Base-Base interactions energy: -171.352
where: short stacking energy: -62.133
Base-Backbone interact. energy: 1.481
local terms energy: -65.640027
where:
bonds (distance) C4'-P energy: -12.172
bonds (distance) P-C4' energy: -16.321
flat angles C4'-P-C4' energy: -14.184
flat angles P-C4'-P energy: -12.063
tors. eta vs tors. theta energy: -10.900
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: 7
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -173.338583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.338583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.205382 (E_RNA)
where:
Base-Base interactions energy: -119.780
where: short stacking energy: -48.408
Base-Backbone interact. energy: 1.614
local terms energy: -69.039163
where:
bonds (distance) C4'-P energy: -15.046
bonds (distance) P-C4' energy: -16.512
flat angles C4'-P-C4' energy: -15.043
flat angles P-C4'-P energy: -10.467
tors. eta vs tors. theta energy: -11.971
Dist. restrs. and SS energy: 13.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -289.709416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.709416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.758724 (E_RNA)
where:
Base-Base interactions energy: -204.470
where: short stacking energy: -74.024
Base-Backbone interact. energy: 1.317
local terms energy: -86.605903
where:
bonds (distance) C4'-P energy: -17.035
bonds (distance) P-C4' energy: -23.275
flat angles C4'-P-C4' energy: -19.519
flat angles P-C4'-P energy: -15.011
tors. eta vs tors. theta energy: -11.766
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: 1
=====================================
Write number: 77
Temperature: 0.964286
Total energy: -281.570859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.570859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.628092 (E_RNA)
where:
Base-Base interactions energy: -196.852
where: short stacking energy: -80.068
Base-Backbone interact. energy: -0.767
local terms energy: -84.008632
where:
bonds (distance) C4'-P energy: -21.334
bonds (distance) P-C4' energy: -16.351
flat angles C4'-P-C4' energy: -16.399
flat angles P-C4'-P energy: -10.418
tors. eta vs tors. theta energy: -19.506
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 77
Temperature: 1.028571
Total energy: -268.600606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.600606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.661937 (E_RNA)
where:
Base-Base interactions energy: -186.730
where: short stacking energy: -79.036
Base-Backbone interact. energy: -0.291
local terms energy: -85.641513
where:
bonds (distance) C4'-P energy: -18.685
bonds (distance) P-C4' energy: -19.889
flat angles C4'-P-C4' energy: -18.591
flat angles P-C4'-P energy: -14.198
tors. eta vs tors. theta energy: -14.279
Dist. restrs. and SS energy: 4.061 (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: 5
=====================================
Write number: 77
Temperature: 1.092857
Total energy: -290.288305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.288305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.776167 (E_RNA)
where:
Base-Base interactions energy: -206.466
where: short stacking energy: -74.188
Base-Backbone interact. energy: 0.121
local terms energy: -84.431191
where:
bonds (distance) C4'-P energy: -20.696
bonds (distance) P-C4' energy: -18.568
flat angles C4'-P-C4' energy: -17.355
flat angles P-C4'-P energy: -10.298
tors. eta vs tors. theta energy: -17.514
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 77
Temperature: 1.157143
Total energy: -265.799043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.799043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.017083 (E_RNA)
where:
Base-Base interactions energy: -193.429
where: short stacking energy: -69.478
Base-Backbone interact. energy: -0.374
local terms energy: -72.213908
where:
bonds (distance) C4'-P energy: -19.278
bonds (distance) P-C4' energy: -15.680
flat angles C4'-P-C4' energy: -13.007
flat angles P-C4'-P energy: -10.645
tors. eta vs tors. theta energy: -13.603
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: 3
=====================================
Write number: 77
Temperature: 1.221429
Total energy: -245.378036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.378036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.403169 (E_RNA)
where:
Base-Base interactions energy: -178.151
where: short stacking energy: -66.377
Base-Backbone interact. energy: 0.557
local terms energy: -67.809199
where:
bonds (distance) C4'-P energy: -19.939
bonds (distance) P-C4' energy: -17.743
flat angles C4'-P-C4' energy: -14.480
flat angles P-C4'-P energy: -11.122
tors. eta vs tors. theta energy: -4.525
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: 7, replica: 8
=====================================
Write number: 77
Temperature: 1.285714
Total energy: -249.167081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.167081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.919889 (E_RNA)
where:
Base-Base interactions energy: -184.637
where: short stacking energy: -64.509
Base-Backbone interact. energy: -0.592
local terms energy: -70.690451
where:
bonds (distance) C4'-P energy: -14.040
bonds (distance) P-C4' energy: -16.290
flat angles C4'-P-C4' energy: -15.931
flat angles P-C4'-P energy: -16.121
tors. eta vs tors. theta energy: -8.308
Dist. restrs. and SS energy: 6.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -176.538749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.538749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.736577 (E_RNA)
where:
Base-Base interactions energy: -122.137
where: short stacking energy: -42.993
Base-Backbone interact. energy: -0.918
local terms energy: -68.681537
where:
bonds (distance) C4'-P energy: -16.503
bonds (distance) P-C4' energy: -18.412
flat angles C4'-P-C4' energy: -6.351
flat angles P-C4'-P energy: -15.072
tors. eta vs tors. theta energy: -12.344
Dist. restrs. and SS energy: 15.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -300.084113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.084113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.423712 (E_RNA)
where:
Base-Base interactions energy: -205.821
where: short stacking energy: -81.561
Base-Backbone interact. energy: -0.688
local terms energy: -93.915544
where:
bonds (distance) C4'-P energy: -19.376
bonds (distance) P-C4' energy: -19.839
flat angles C4'-P-C4' energy: -21.549
flat angles P-C4'-P energy: -13.547
tors. eta vs tors. theta energy: -19.604
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 78
Temperature: 0.964286
Total energy: -278.739560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.739560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.741470 (E_RNA)
where:
Base-Base interactions energy: -195.816
where: short stacking energy: -69.981
Base-Backbone interact. energy: 0.362
local terms energy: -83.287405
where:
bonds (distance) C4'-P energy: -23.097
bonds (distance) P-C4' energy: -19.910
flat angles C4'-P-C4' energy: -18.983
flat angles P-C4'-P energy: -10.339
tors. eta vs tors. theta energy: -10.959
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: 5
=====================================
Write number: 78
Temperature: 1.028571
Total energy: -306.728167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.728167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.946079 (E_RNA)
where:
Base-Base interactions energy: -219.767
where: short stacking energy: -89.842
Base-Backbone interact. energy: 0.899
local terms energy: -88.077556
where:
bonds (distance) C4'-P energy: -15.730
bonds (distance) P-C4' energy: -22.919
flat angles C4'-P-C4' energy: -21.030
flat angles P-C4'-P energy: -8.846
tors. eta vs tors. theta energy: -19.552
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: 2
=====================================
Write number: 78
Temperature: 1.092857
Total energy: -267.906081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.906081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.858514 (E_RNA)
where:
Base-Base interactions energy: -189.683
where: short stacking energy: -72.089
Base-Backbone interact. energy: -0.272
local terms energy: -82.903211
where:
bonds (distance) C4'-P energy: -17.608
bonds (distance) P-C4' energy: -18.288
flat angles C4'-P-C4' energy: -18.643
flat angles P-C4'-P energy: -10.599
tors. eta vs tors. theta energy: -17.765
Dist. restrs. and SS energy: 4.952 (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: 4
=====================================
Write number: 78
Temperature: 1.157143
Total energy: -262.684922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.684922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.742627 (E_RNA)
where:
Base-Base interactions energy: -185.318
where: short stacking energy: -68.792
Base-Backbone interact. energy: -0.816
local terms energy: -76.608745
where:
bonds (distance) C4'-P energy: -20.738
bonds (distance) P-C4' energy: -14.216
flat angles C4'-P-C4' energy: -15.993
flat angles P-C4'-P energy: -12.535
tors. eta vs tors. theta energy: -13.127
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: 78
Temperature: 1.221429
Total energy: -244.764641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.764641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.013069 (E_RNA)
where:
Base-Base interactions energy: -174.201
where: short stacking energy: -64.961
Base-Backbone interact. energy: -0.957
local terms energy: -69.855823
where:
bonds (distance) C4'-P energy: -14.315
bonds (distance) P-C4' energy: -17.698
flat angles C4'-P-C4' energy: -13.362
flat angles P-C4'-P energy: -9.449
tors. eta vs tors. theta energy: -15.032
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: 8
=====================================
Write number: 78
Temperature: 1.285714
Total energy: -243.449918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.449918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.674367 (E_RNA)
where:
Base-Base interactions energy: -176.775
where: short stacking energy: -57.445
Base-Backbone interact. energy: -0.390
local terms energy: -66.509068
where:
bonds (distance) C4'-P energy: -17.488
bonds (distance) P-C4' energy: -18.178
flat angles C4'-P-C4' energy: -13.285
flat angles P-C4'-P energy: -11.290
tors. eta vs tors. theta energy: -6.268
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: 7
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -208.493911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.493911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.184607 (E_RNA)
where:
Base-Base interactions energy: -147.314
where: short stacking energy: -66.404
Base-Backbone interact. energy: -0.351
local terms energy: -73.519067
where:
bonds (distance) C4'-P energy: -13.146
bonds (distance) P-C4' energy: -20.118
flat angles C4'-P-C4' energy: -17.528
flat angles P-C4'-P energy: -5.969
tors. eta vs tors. theta energy: -16.757
Dist. restrs. and SS energy: 12.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -295.506189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.506189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.545608 (E_RNA)
where:
Base-Base interactions energy: -209.601
where: short stacking energy: -80.367
Base-Backbone interact. energy: -0.168
local terms energy: -85.775879
where:
bonds (distance) C4'-P energy: -13.966
bonds (distance) P-C4' energy: -21.905
flat angles C4'-P-C4' energy: -17.844
flat angles P-C4'-P energy: -11.179
tors. eta vs tors. theta energy: -20.882
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: 79
Temperature: 0.964286
Total energy: -301.862739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.862739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.096313 (E_RNA)
where:
Base-Base interactions energy: -214.787
where: short stacking energy: -86.072
Base-Backbone interact. energy: -0.283
local terms energy: -87.026399
where:
bonds (distance) C4'-P energy: -19.360
bonds (distance) P-C4' energy: -15.468
flat angles C4'-P-C4' energy: -23.182
flat angles P-C4'-P energy: -14.539
tors. eta vs tors. theta energy: -14.477
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: 6
=====================================
Write number: 79
Temperature: 1.028571
Total energy: -284.420186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.420186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.475083 (E_RNA)
where:
Base-Base interactions energy: -207.197
where: short stacking energy: -68.136
Base-Backbone interact. energy: 0.800
local terms energy: -78.078708
where:
bonds (distance) C4'-P energy: -18.296
bonds (distance) P-C4' energy: -20.887
flat angles C4'-P-C4' energy: -13.736
flat angles P-C4'-P energy: -11.918
tors. eta vs tors. theta energy: -13.241
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 79
Temperature: 1.092857
Total energy: -260.835257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.835257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.864079 (E_RNA)
where:
Base-Base interactions energy: -189.428
where: short stacking energy: -73.013
Base-Backbone interact. energy: -0.518
local terms energy: -70.918201
where:
bonds (distance) C4'-P energy: -17.067
bonds (distance) P-C4' energy: -19.326
flat angles C4'-P-C4' energy: -6.819
flat angles P-C4'-P energy: -11.102
tors. eta vs tors. theta energy: -16.604
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: 2
=====================================
Write number: 79
Temperature: 1.157143
Total energy: -270.316441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.316441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.478144 (E_RNA)
where:
Base-Base interactions energy: -203.727
where: short stacking energy: -74.567
Base-Backbone interact. energy: -0.542
local terms energy: -70.209003
where:
bonds (distance) C4'-P energy: -8.971
bonds (distance) P-C4' energy: -17.048
flat angles C4'-P-C4' energy: -15.655
flat angles P-C4'-P energy: -9.695
tors. eta vs tors. theta energy: -18.839
Dist. restrs. and SS energy: 4.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 79
Temperature: 1.221429
Total energy: -256.794556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.794556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.911871 (E_RNA)
where:
Base-Base interactions energy: -194.063
where: short stacking energy: -70.244
Base-Backbone interact. energy: -0.070
local terms energy: -62.778756
where:
bonds (distance) C4'-P energy: -11.208
bonds (distance) P-C4' energy: -11.032
flat angles C4'-P-C4' energy: -17.556
flat angles P-C4'-P energy: -16.791
tors. eta vs tors. theta energy: -6.192
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: 3
=====================================
Write number: 79
Temperature: 1.285714
Total energy: -226.065683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.065683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.259460 (E_RNA)
where:
Base-Base interactions energy: -156.955
where: short stacking energy: -55.247
Base-Backbone interact. energy: -1.546
local terms energy: -67.758856
where:
bonds (distance) C4'-P energy: -18.572
bonds (distance) P-C4' energy: -18.352
flat angles C4'-P-C4' energy: -12.766
flat angles P-C4'-P energy: -13.061
tors. eta vs tors. theta energy: -5.007
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: 7
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -184.529929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.529929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.443528 (E_RNA)
where:
Base-Base interactions energy: -132.506
where: short stacking energy: -54.813
Base-Backbone interact. energy: -0.331
local terms energy: -60.606951
where:
bonds (distance) C4'-P energy: -6.287
bonds (distance) P-C4' energy: -16.707
flat angles C4'-P-C4' energy: -15.858
flat angles P-C4'-P energy: -7.670
tors. eta vs tors. theta energy: -14.085
Dist. restrs. and SS energy: 8.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -313.432634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.432634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.469679 (E_RNA)
where:
Base-Base interactions energy: -219.967
where: short stacking energy: -85.490
Base-Backbone interact. energy: -0.156
local terms energy: -93.347014
where:
bonds (distance) C4'-P energy: -17.911
bonds (distance) P-C4' energy: -19.812
flat angles C4'-P-C4' energy: -21.319
flat angles P-C4'-P energy: -11.868
tors. eta vs tors. theta energy: -22.436
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 80
Temperature: 0.964286
Total energy: -282.223396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.223396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.291989 (E_RNA)
where:
Base-Base interactions energy: -205.923
where: short stacking energy: -83.914
Base-Backbone interact. energy: 1.704
local terms energy: -78.072881
where:
bonds (distance) C4'-P energy: -18.504
bonds (distance) P-C4' energy: -14.079
flat angles C4'-P-C4' energy: -16.209
flat angles P-C4'-P energy: -14.692
tors. eta vs tors. theta energy: -14.589
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 80
Temperature: 1.028571
Total energy: -276.127170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.127170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.187250 (E_RNA)
where:
Base-Base interactions energy: -198.853
where: short stacking energy: -71.269
Base-Backbone interact. energy: 0.652
local terms energy: -77.985824
where:
bonds (distance) C4'-P energy: -13.514
bonds (distance) P-C4' energy: -14.895
flat angles C4'-P-C4' energy: -20.216
flat angles P-C4'-P energy: -14.477
tors. eta vs tors. theta energy: -14.884
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: 80
Temperature: 1.092857
Total energy: -266.140700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.140700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.174273 (E_RNA)
where:
Base-Base interactions energy: -191.627
where: short stacking energy: -63.613
Base-Backbone interact. energy: -1.209
local terms energy: -73.338206
where:
bonds (distance) C4'-P energy: -15.661
bonds (distance) P-C4' energy: -17.258
flat angles C4'-P-C4' energy: -17.563
flat angles P-C4'-P energy: -10.744
tors. eta vs tors. theta energy: -12.111
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: 8
=====================================
Write number: 80
Temperature: 1.157143
Total energy: -270.088050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.088050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.228144 (E_RNA)
where:
Base-Base interactions energy: -190.354
where: short stacking energy: -71.364
Base-Backbone interact. energy: -0.519
local terms energy: -79.355489
where:
bonds (distance) C4'-P energy: -20.987
bonds (distance) P-C4' energy: -18.734
flat angles C4'-P-C4' energy: -18.802
flat angles P-C4'-P energy: -7.750
tors. eta vs tors. theta energy: -13.083
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: 6, replica: 2
=====================================
Write number: 80
Temperature: 1.221429
Total energy: -260.362057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.362057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.614199 (E_RNA)
where:
Base-Base interactions energy: -185.402
where: short stacking energy: -70.981
Base-Backbone interact. energy: 1.210
local terms energy: -80.422118
where:
bonds (distance) C4'-P energy: -12.658
bonds (distance) P-C4' energy: -23.078
flat angles C4'-P-C4' energy: -17.467
flat angles P-C4'-P energy: -10.679
tors. eta vs tors. theta energy: -16.540
Dist. restrs. and SS energy: 4.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 80
Temperature: 1.285714
Total energy: -228.103810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.103810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.435473 (E_RNA)
where:
Base-Base interactions energy: -164.432
where: short stacking energy: -55.085
Base-Backbone interact. energy: 2.913
local terms energy: -66.916379
where:
bonds (distance) C4'-P energy: -7.803
bonds (distance) P-C4' energy: -21.327
flat angles C4'-P-C4' energy: -19.087
flat angles P-C4'-P energy: -8.831
tors. eta vs tors. theta energy: -9.868
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -183.378098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.378098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.766585 (E_RNA)
where:
Base-Base interactions energy: -127.407
where: short stacking energy: -47.938
Base-Backbone interact. energy: 1.868
local terms energy: -68.227912
where:
bonds (distance) C4'-P energy: -16.103
bonds (distance) P-C4' energy: -18.357
flat angles C4'-P-C4' energy: -12.418
flat angles P-C4'-P energy: -10.412
tors. eta vs tors. theta energy: -10.938
Dist. restrs. and SS energy: 10.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -307.760897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.760897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.810886 (E_RNA)
where:
Base-Base interactions energy: -216.444
where: short stacking energy: -85.966
Base-Backbone interact. energy: -0.388
local terms energy: -90.979490
where:
bonds (distance) C4'-P energy: -22.292
bonds (distance) P-C4' energy: -14.604
flat angles C4'-P-C4' energy: -20.581
flat angles P-C4'-P energy: -11.622
tors. eta vs tors. theta energy: -21.881
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: 81
Temperature: 0.964286
Total energy: -297.721636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.721636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.859260 (E_RNA)
where:
Base-Base interactions energy: -209.354
where: short stacking energy: -77.874
Base-Backbone interact. energy: -1.039
local terms energy: -87.466657
where:
bonds (distance) C4'-P energy: -19.800
bonds (distance) P-C4' energy: -17.490
flat angles C4'-P-C4' energy: -17.486
flat angles P-C4'-P energy: -14.446
tors. eta vs tors. theta energy: -18.245
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: 6
=====================================
Write number: 81
Temperature: 1.028571
Total energy: -275.263008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.263008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.331272 (E_RNA)
where:
Base-Base interactions energy: -191.891
where: short stacking energy: -66.649
Base-Backbone interact. energy: 0.402
local terms energy: -83.843059
where:
bonds (distance) C4'-P energy: -18.739
bonds (distance) P-C4' energy: -17.472
flat angles C4'-P-C4' energy: -18.881
flat angles P-C4'-P energy: -13.880
tors. eta vs tors. theta energy: -14.871
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: 8
=====================================
Write number: 81
Temperature: 1.092857
Total energy: -282.828055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.828055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.020014 (E_RNA)
where:
Base-Base interactions energy: -203.546
where: short stacking energy: -72.169
Base-Backbone interact. energy: -1.054
local terms energy: -78.420894
where:
bonds (distance) C4'-P energy: -14.816
bonds (distance) P-C4' energy: -21.722
flat angles C4'-P-C4' energy: -17.644
flat angles P-C4'-P energy: -11.891
tors. eta vs tors. theta energy: -12.348
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: 4
=====================================
Write number: 81
Temperature: 1.157143
Total energy: -260.813873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.813873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.249071 (E_RNA)
where:
Base-Base interactions energy: -179.178
where: short stacking energy: -68.044
Base-Backbone interact. energy: -1.098
local terms energy: -80.973883
where:
bonds (distance) C4'-P energy: -14.914
bonds (distance) P-C4' energy: -17.399
flat angles C4'-P-C4' energy: -18.950
flat angles P-C4'-P energy: -13.548
tors. eta vs tors. theta energy: -16.162
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: 6, replica: 2
=====================================
Write number: 81
Temperature: 1.221429
Total energy: -252.896949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.896949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.114029 (E_RNA)
where:
Base-Base interactions energy: -175.259
where: short stacking energy: -65.531
Base-Backbone interact. energy: 0.321
local terms energy: -81.176302
where:
bonds (distance) C4'-P energy: -14.276
bonds (distance) P-C4' energy: -15.818
flat angles C4'-P-C4' energy: -19.386
flat angles P-C4'-P energy: -13.013
tors. eta vs tors. theta energy: -18.684
Dist. restrs. and SS energy: 3.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 81
Temperature: 1.285714
Total energy: -235.768444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.768444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.819478 (E_RNA)
where:
Base-Base interactions energy: -166.762
where: short stacking energy: -57.542
Base-Backbone interact. energy: 1.123
local terms energy: -70.180215
where:
bonds (distance) C4'-P energy: -21.082
bonds (distance) P-C4' energy: -18.409
flat angles C4'-P-C4' energy: -14.222
flat angles P-C4'-P energy: -10.163
tors. eta vs tors. theta energy: -6.303
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: 8, replica: 7
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -186.952755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.952755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.597386 (E_RNA)
where:
Base-Base interactions energy: -118.933
where: short stacking energy: -54.844
Base-Backbone interact. energy: -0.274
local terms energy: -78.390566
where:
bonds (distance) C4'-P energy: -17.450
bonds (distance) P-C4' energy: -17.463
flat angles C4'-P-C4' energy: -17.905
flat angles P-C4'-P energy: -13.452
tors. eta vs tors. theta energy: -12.121
Dist. restrs. and SS energy: 10.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -302.272859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.272859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.378829 (E_RNA)
where:
Base-Base interactions energy: -215.888
where: short stacking energy: -86.756
Base-Backbone interact. energy: -0.365
local terms energy: -86.126411
where:
bonds (distance) C4'-P energy: -17.854
bonds (distance) P-C4' energy: -20.728
flat angles C4'-P-C4' energy: -22.250
flat angles P-C4'-P energy: -9.988
tors. eta vs tors. theta energy: -15.306
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: 1
=====================================
Write number: 82
Temperature: 0.964286
Total energy: -295.762032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.762032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.890958 (E_RNA)
where:
Base-Base interactions energy: -210.115
where: short stacking energy: -77.108
Base-Backbone interact. energy: 0.588
local terms energy: -86.363282
where:
bonds (distance) C4'-P energy: -18.787
bonds (distance) P-C4' energy: -20.400
flat angles C4'-P-C4' energy: -19.475
flat angles P-C4'-P energy: -11.647
tors. eta vs tors. theta energy: -16.054
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: 6
=====================================
Write number: 82
Temperature: 1.028571
Total energy: -281.012773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.012773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.025766 (E_RNA)
where:
Base-Base interactions energy: -196.093
where: short stacking energy: -73.637
Base-Backbone interact. energy: 0.230
local terms energy: -85.163214
where:
bonds (distance) C4'-P energy: -11.887
bonds (distance) P-C4' energy: -20.007
flat angles C4'-P-C4' energy: -18.779
flat angles P-C4'-P energy: -18.685
tors. eta vs tors. theta energy: -15.805
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 82
Temperature: 1.092857
Total energy: -291.217544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.217544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.416109 (E_RNA)
where:
Base-Base interactions energy: -205.690
where: short stacking energy: -73.945
Base-Backbone interact. energy: -0.696
local terms energy: -85.029954
where:
bonds (distance) C4'-P energy: -20.377
bonds (distance) P-C4' energy: -17.848
flat angles C4'-P-C4' energy: -20.088
flat angles P-C4'-P energy: -13.140
tors. eta vs tors. theta energy: -13.577
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: 2
=====================================
Write number: 82
Temperature: 1.157143
Total energy: -238.909149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.909149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.513437 (E_RNA)
where:
Base-Base interactions energy: -178.051
where: short stacking energy: -67.032
Base-Backbone interact. energy: -0.144
local terms energy: -62.319069
where:
bonds (distance) C4'-P energy: 2.258
bonds (distance) P-C4' energy: -18.486
flat angles C4'-P-C4' energy: -19.742
flat angles P-C4'-P energy: -9.247
tors. eta vs tors. theta energy: -17.103
Dist. restrs. and SS energy: 1.604 (S_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: 82
Temperature: 1.221429
Total energy: -249.269321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.269321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.494168 (E_RNA)
where:
Base-Base interactions energy: -175.559
where: short stacking energy: -62.162
Base-Backbone interact. energy: -0.003
local terms energy: -73.932224
where:
bonds (distance) C4'-P energy: -14.208
bonds (distance) P-C4' energy: -14.042
flat angles C4'-P-C4' energy: -19.349
flat angles P-C4'-P energy: -14.057
tors. eta vs tors. theta energy: -12.276
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: 3
=====================================
Write number: 82
Temperature: 1.285714
Total energy: -248.927191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.927191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.242175 (E_RNA)
where:
Base-Base interactions energy: -187.299
where: short stacking energy: -70.428
Base-Backbone interact. energy: -0.541
local terms energy: -61.402146
where:
bonds (distance) C4'-P energy: -14.111
bonds (distance) P-C4' energy: -14.690
flat angles C4'-P-C4' energy: -15.844
flat angles P-C4'-P energy: -9.060
tors. eta vs tors. theta energy: -7.697
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: 8, replica: 7
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -203.825448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.825448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.288257 (E_RNA)
where:
Base-Base interactions energy: -152.979
where: short stacking energy: -66.654
Base-Backbone interact. energy: 5.342
local terms energy: -61.651283
where:
bonds (distance) C4'-P energy: -13.530
bonds (distance) P-C4' energy: -12.893
flat angles C4'-P-C4' energy: -13.882
flat angles P-C4'-P energy: -3.143
tors. eta vs tors. theta energy: -18.203
Dist. restrs. and SS energy: 5.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -313.311622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.311622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.528765 (E_RNA)
where:
Base-Base interactions energy: -219.695
where: short stacking energy: -89.330
Base-Backbone interact. energy: -0.771
local terms energy: -93.062506
where:
bonds (distance) C4'-P energy: -17.682
bonds (distance) P-C4' energy: -21.292
flat angles C4'-P-C4' energy: -20.833
flat angles P-C4'-P energy: -17.742
tors. eta vs tors. theta energy: -15.513
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: 6
=====================================
Write number: 83
Temperature: 0.964286
Total energy: -294.424038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.424038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.484919 (E_RNA)
where:
Base-Base interactions energy: -207.048
where: short stacking energy: -82.557
Base-Backbone interact. energy: -0.551
local terms energy: -86.885538
where:
bonds (distance) C4'-P energy: -18.341
bonds (distance) P-C4' energy: -16.150
flat angles C4'-P-C4' energy: -16.693
flat angles P-C4'-P energy: -17.383
tors. eta vs tors. theta energy: -18.318
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: 1
=====================================
Write number: 83
Temperature: 1.028571
Total energy: -299.480948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.480948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.510364 (E_RNA)
where:
Base-Base interactions energy: -219.496
where: short stacking energy: -87.035
Base-Backbone interact. energy: -0.277
local terms energy: -79.736853
where:
bonds (distance) C4'-P energy: -17.326
bonds (distance) P-C4' energy: -18.371
flat angles C4'-P-C4' energy: -15.825
flat angles P-C4'-P energy: -11.575
tors. eta vs tors. theta energy: -16.640
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: 8
=====================================
Write number: 83
Temperature: 1.092857
Total energy: -305.627408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.627408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.631388 (E_RNA)
where:
Base-Base interactions energy: -216.758
where: short stacking energy: -81.095
Base-Backbone interact. energy: -0.439
local terms energy: -88.434386
where:
bonds (distance) C4'-P energy: -17.551
bonds (distance) P-C4' energy: -18.579
flat angles C4'-P-C4' energy: -19.501
flat angles P-C4'-P energy: -15.449
tors. eta vs tors. theta energy: -17.354
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: 2
=====================================
Write number: 83
Temperature: 1.157143
Total energy: -244.469759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.469759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.005947 (E_RNA)
where:
Base-Base interactions energy: -167.059
where: short stacking energy: -71.615
Base-Backbone interact. energy: -0.454
local terms energy: -81.492585
where:
bonds (distance) C4'-P energy: -13.635
bonds (distance) P-C4' energy: -20.689
flat angles C4'-P-C4' energy: -17.726
flat angles P-C4'-P energy: -11.551
tors. eta vs tors. theta energy: -17.891
Dist. restrs. and SS energy: 4.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 83
Temperature: 1.221429
Total energy: -243.015231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.015231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.080159 (E_RNA)
where:
Base-Base interactions energy: -189.206
where: short stacking energy: -70.165
Base-Backbone interact. energy: -0.340
local terms energy: -53.534206
where:
bonds (distance) C4'-P energy: -14.987
bonds (distance) P-C4' energy: -15.348
flat angles C4'-P-C4' energy: -4.271
flat angles P-C4'-P energy: -11.509
tors. eta vs tors. theta energy: -7.418
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: 4
=====================================
Write number: 83
Temperature: 1.285714
Total energy: -239.878115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.878115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.950720 (E_RNA)
where:
Base-Base interactions energy: -173.010
where: short stacking energy: -56.919
Base-Backbone interact. energy: -0.668
local terms energy: -66.272322
where:
bonds (distance) C4'-P energy: -14.593
bonds (distance) P-C4' energy: -12.977
flat angles C4'-P-C4' energy: -15.499
flat angles P-C4'-P energy: -7.564
tors. eta vs tors. theta energy: -15.638
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: 8, replica: 7
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -174.646065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.646065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.480107 (E_RNA)
where:
Base-Base interactions energy: -132.771
where: short stacking energy: -58.153
Base-Backbone interact. energy: 0.852
local terms energy: -53.561338
where:
bonds (distance) C4'-P energy: -13.327
bonds (distance) P-C4' energy: -8.634
flat angles C4'-P-C4' energy: -14.790
flat angles P-C4'-P energy: -3.613
tors. eta vs tors. theta energy: -13.197
Dist. restrs. and SS energy: 10.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -312.730354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.730354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.918584 (E_RNA)
where:
Base-Base interactions energy: -225.233
where: short stacking energy: -96.929
Base-Backbone interact. energy: -0.269
local terms energy: -87.416182
where:
bonds (distance) C4'-P energy: -16.462
bonds (distance) P-C4' energy: -19.238
flat angles C4'-P-C4' energy: -14.537
flat angles P-C4'-P energy: -12.171
tors. eta vs tors. theta energy: -25.008
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: 6
=====================================
Write number: 84
Temperature: 0.964286
Total energy: -287.558075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.558075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.566322 (E_RNA)
where:
Base-Base interactions energy: -202.643
where: short stacking energy: -77.050
Base-Backbone interact. energy: -0.016
local terms energy: -84.907576
where:
bonds (distance) C4'-P energy: -20.450
bonds (distance) P-C4' energy: -18.104
flat angles C4'-P-C4' energy: -18.652
flat angles P-C4'-P energy: -13.035
tors. eta vs tors. theta energy: -14.666
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: 3, replica: 8
=====================================
Write number: 84
Temperature: 1.028571
Total energy: -318.034365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.034365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.142513 (E_RNA)
where:
Base-Base interactions energy: -228.903
where: short stacking energy: -88.992
Base-Backbone interact. energy: -0.908
local terms energy: -88.330796
where:
bonds (distance) C4'-P energy: -18.094
bonds (distance) P-C4' energy: -20.715
flat angles C4'-P-C4' energy: -20.474
flat angles P-C4'-P energy: -12.315
tors. eta vs tors. theta energy: -16.734
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: 84
Temperature: 1.092857
Total energy: -289.425539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.425539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.497637 (E_RNA)
where:
Base-Base interactions energy: -215.755
where: short stacking energy: -81.910
Base-Backbone interact. energy: 2.088
local terms energy: -75.830116
where:
bonds (distance) C4'-P energy: -13.401
bonds (distance) P-C4' energy: -15.478
flat angles C4'-P-C4' energy: -21.915
flat angles P-C4'-P energy: -11.195
tors. eta vs tors. theta energy: -13.842
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: 3
=====================================
Write number: 84
Temperature: 1.157143
Total energy: -245.712791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.712791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.042517 (E_RNA)
where:
Base-Base interactions energy: -172.384
where: short stacking energy: -67.094
Base-Backbone interact. energy: -0.709
local terms energy: -72.949473
where:
bonds (distance) C4'-P energy: -17.587
bonds (distance) P-C4' energy: -15.587
flat angles C4'-P-C4' energy: -13.609
flat angles P-C4'-P energy: -11.769
tors. eta vs tors. theta energy: -14.398
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: 84
Temperature: 1.221429
Total energy: -239.139414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.139414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.750601 (E_RNA)
where:
Base-Base interactions energy: -154.974
where: short stacking energy: -72.609
Base-Backbone interact. energy: -0.163
local terms energy: -86.613798
where:
bonds (distance) C4'-P energy: -19.634
bonds (distance) P-C4' energy: -20.440
flat angles C4'-P-C4' energy: -19.167
flat angles P-C4'-P energy: -9.282
tors. eta vs tors. theta energy: -18.092
Dist. restrs. and SS energy: 2.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 84
Temperature: 1.285714
Total energy: -253.450525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.450525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.587449 (E_RNA)
where:
Base-Base interactions energy: -177.005
where: short stacking energy: -65.868
Base-Backbone interact. energy: -1.042
local terms energy: -75.540061
where:
bonds (distance) C4'-P energy: -14.766
bonds (distance) P-C4' energy: -19.227
flat angles C4'-P-C4' energy: -19.098
flat angles P-C4'-P energy: -8.272
tors. eta vs tors. theta energy: -14.177
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: 8, replica: 7
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -182.254245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.254245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.231627 (E_RNA)
where:
Base-Base interactions energy: -118.400
where: short stacking energy: -52.050
Base-Backbone interact. energy: -0.493
local terms energy: -75.338678
where:
bonds (distance) C4'-P energy: -16.763
bonds (distance) P-C4' energy: -21.289
flat angles C4'-P-C4' energy: -22.946
flat angles P-C4'-P energy: -2.816
tors. eta vs tors. theta energy: -11.525
Dist. restrs. and SS energy: 11.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -318.802706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.802706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.971550 (E_RNA)
where:
Base-Base interactions energy: -222.267
where: short stacking energy: -90.782
Base-Backbone interact. energy: 0.414
local terms energy: -97.118534
where:
bonds (distance) C4'-P energy: -16.264
bonds (distance) P-C4' energy: -21.376
flat angles C4'-P-C4' energy: -22.379
flat angles P-C4'-P energy: -12.945
tors. eta vs tors. theta energy: -24.154
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 85
Temperature: 0.964286
Total energy: -308.658197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.658197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.735210 (E_RNA)
where:
Base-Base interactions energy: -225.047
where: short stacking energy: -83.316
Base-Backbone interact. energy: 0.522
local terms energy: -84.209383
where:
bonds (distance) C4'-P energy: -17.129
bonds (distance) P-C4' energy: -19.514
flat angles C4'-P-C4' energy: -18.761
flat angles P-C4'-P energy: -11.192
tors. eta vs tors. theta energy: -17.613
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: 6
=====================================
Write number: 85
Temperature: 1.028571
Total energy: -284.082184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.082184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.204075 (E_RNA)
where:
Base-Base interactions energy: -205.624
where: short stacking energy: -79.861
Base-Backbone interact. energy: -0.168
local terms energy: -78.412649
where:
bonds (distance) C4'-P energy: -19.956
bonds (distance) P-C4' energy: -14.062
flat angles C4'-P-C4' energy: -17.930
flat angles P-C4'-P energy: -14.332
tors. eta vs tors. theta energy: -12.133
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: 1
=====================================
Write number: 85
Temperature: 1.092857
Total energy: -291.369300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.369300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.419158 (E_RNA)
where:
Base-Base interactions energy: -207.898
where: short stacking energy: -72.557
Base-Backbone interact. energy: -0.291
local terms energy: -83.230403
where:
bonds (distance) C4'-P energy: -20.631
bonds (distance) P-C4' energy: -20.675
flat angles C4'-P-C4' energy: -15.000
flat angles P-C4'-P energy: -9.947
tors. eta vs tors. theta energy: -16.978
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: 3
=====================================
Write number: 85
Temperature: 1.157143
Total energy: -252.312260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.312260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.389349 (E_RNA)
where:
Base-Base interactions energy: -180.026
where: short stacking energy: -71.283
Base-Backbone interact. energy: -0.056
local terms energy: -72.307039
where:
bonds (distance) C4'-P energy: -16.841
bonds (distance) P-C4' energy: -18.445
flat angles C4'-P-C4' energy: -18.886
flat angles P-C4'-P energy: -7.311
tors. eta vs tors. theta energy: -10.825
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: 6, replica: 4
=====================================
Write number: 85
Temperature: 1.221429
Total energy: -249.936266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.936266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.053528 (E_RNA)
where:
Base-Base interactions energy: -170.162
where: short stacking energy: -61.622
Base-Backbone interact. energy: -1.209
local terms energy: -78.682458
where:
bonds (distance) C4'-P energy: -19.649
bonds (distance) P-C4' energy: -19.289
flat angles C4'-P-C4' energy: -15.959
flat angles P-C4'-P energy: -9.129
tors. eta vs tors. theta energy: -14.658
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: 2
=====================================
Write number: 85
Temperature: 1.285714
Total energy: -227.905191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.905191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.040472 (E_RNA)
where:
Base-Base interactions energy: -161.571
where: short stacking energy: -58.607
Base-Backbone interact. energy: -0.298
local terms energy: -67.171587
where:
bonds (distance) C4'-P energy: -11.129
bonds (distance) P-C4' energy: -17.317
flat angles C4'-P-C4' energy: -18.481
flat angles P-C4'-P energy: -5.068
tors. eta vs tors. theta energy: -15.176
Dist. restrs. and SS energy: 1.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -186.987240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.987240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.172466 (E_RNA)
where:
Base-Base interactions energy: -121.471
where: short stacking energy: -53.950
Base-Backbone interact. energy: -0.553
local terms energy: -72.148252
where:
bonds (distance) C4'-P energy: -18.482
bonds (distance) P-C4' energy: -17.627
flat angles C4'-P-C4' energy: -15.548
flat angles P-C4'-P energy: -12.023
tors. eta vs tors. theta energy: -8.468
Dist. restrs. and SS energy: 7.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -331.128992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.128992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.154033 (E_RNA)
where:
Base-Base interactions energy: -226.848
where: short stacking energy: -88.877
Base-Backbone interact. energy: -0.158
local terms energy: -104.148395
where:
bonds (distance) C4'-P energy: -20.059
bonds (distance) P-C4' energy: -19.925
flat angles C4'-P-C4' energy: -25.559
flat angles P-C4'-P energy: -12.953
tors. eta vs tors. theta energy: -25.653
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: 8
=====================================
Write number: 86
Temperature: 0.964286
Total energy: -314.378780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.378780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.481938 (E_RNA)
where:
Base-Base interactions energy: -228.149
where: short stacking energy: -82.326
Base-Backbone interact. energy: -0.468
local terms energy: -85.864951
where:
bonds (distance) C4'-P energy: -17.624
bonds (distance) P-C4' energy: -14.378
flat angles C4'-P-C4' energy: -19.514
flat angles P-C4'-P energy: -15.778
tors. eta vs tors. theta energy: -18.570
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: 1
=====================================
Write number: 86
Temperature: 1.028571
Total energy: -293.623371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.623371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.664719 (E_RNA)
where:
Base-Base interactions energy: -209.230
where: short stacking energy: -84.573
Base-Backbone interact. energy: -0.266
local terms energy: -84.169155
where:
bonds (distance) C4'-P energy: -13.179
bonds (distance) P-C4' energy: -22.295
flat angles C4'-P-C4' energy: -19.165
flat angles P-C4'-P energy: -5.731
tors. eta vs tors. theta energy: -23.800
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: 86
Temperature: 1.092857
Total energy: -274.917690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.917690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.943263 (E_RNA)
where:
Base-Base interactions energy: -191.285
where: short stacking energy: -69.119
Base-Backbone interact. energy: -0.217
local terms energy: -83.441431
where:
bonds (distance) C4'-P energy: -22.687
bonds (distance) P-C4' energy: -16.203
flat angles C4'-P-C4' energy: -19.821
flat angles P-C4'-P energy: -11.744
tors. eta vs tors. theta energy: -12.987
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: 3
=====================================
Write number: 86
Temperature: 1.157143
Total energy: -253.518698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.518698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.649239 (E_RNA)
where:
Base-Base interactions energy: -177.067
where: short stacking energy: -60.376
Base-Backbone interact. energy: -0.468
local terms energy: -76.114193
where:
bonds (distance) C4'-P energy: -19.632
bonds (distance) P-C4' energy: -22.456
flat angles C4'-P-C4' energy: -15.602
flat angles P-C4'-P energy: -4.679
tors. eta vs tors. theta energy: -13.745
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: 86
Temperature: 1.221429
Total energy: -241.277531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.277531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.945865 (E_RNA)
where:
Base-Base interactions energy: -165.666
where: short stacking energy: -72.750
Base-Backbone interact. energy: -0.782
local terms energy: -75.498253
where:
bonds (distance) C4'-P energy: -16.985
bonds (distance) P-C4' energy: -15.549
flat angles C4'-P-C4' energy: -12.678
flat angles P-C4'-P energy: -13.239
tors. eta vs tors. theta energy: -17.048
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 86
Temperature: 1.285714
Total energy: -229.126520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.126520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.918695 (E_RNA)
where:
Base-Base interactions energy: -158.384
where: short stacking energy: -59.932
Base-Backbone interact. energy: -0.619
local terms energy: -75.916001
where:
bonds (distance) C4'-P energy: -11.729
bonds (distance) P-C4' energy: -19.470
flat angles C4'-P-C4' energy: -17.401
flat angles P-C4'-P energy: -11.784
tors. eta vs tors. theta energy: -15.532
Dist. restrs. and SS energy: 5.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -168.301440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.301440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.571057 (E_RNA)
where:
Base-Base interactions energy: -102.686
where: short stacking energy: -43.292
Base-Backbone interact. energy: -1.177
local terms energy: -73.707923
where:
bonds (distance) C4'-P energy: -17.429
bonds (distance) P-C4' energy: -19.058
flat angles C4'-P-C4' energy: -19.275
flat angles P-C4'-P energy: -12.033
tors. eta vs tors. theta energy: -5.912
Dist. restrs. and SS energy: 9.270 (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: 87
Temperature: 0.900000
Total energy: -320.831904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.831904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.919576 (E_RNA)
where:
Base-Base interactions energy: -230.217
where: short stacking energy: -92.560
Base-Backbone interact. energy: -0.159
local terms energy: -90.543108
where:
bonds (distance) C4'-P energy: -18.319
bonds (distance) P-C4' energy: -16.278
flat angles C4'-P-C4' energy: -21.195
flat angles P-C4'-P energy: -11.429
tors. eta vs tors. theta energy: -23.322
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: 8
=====================================
Write number: 87
Temperature: 0.964286
Total energy: -325.475142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.475142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.613967 (E_RNA)
where:
Base-Base interactions energy: -230.629
where: short stacking energy: -89.317
Base-Backbone interact. energy: -0.205
local terms energy: -94.779480
where:
bonds (distance) C4'-P energy: -18.923
bonds (distance) P-C4' energy: -20.579
flat angles C4'-P-C4' energy: -19.033
flat angles P-C4'-P energy: -12.677
tors. eta vs tors. theta energy: -23.567
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 87
Temperature: 1.028571
Total energy: -289.245171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.245171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.310653 (E_RNA)
where:
Base-Base interactions energy: -202.493
where: short stacking energy: -74.464
Base-Backbone interact. energy: -0.269
local terms energy: -86.548991
where:
bonds (distance) C4'-P energy: -16.248
bonds (distance) P-C4' energy: -20.567
flat angles C4'-P-C4' energy: -17.610
flat angles P-C4'-P energy: -11.913
tors. eta vs tors. theta energy: -20.211
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: 3
=====================================
Write number: 87
Temperature: 1.092857
Total energy: -258.006805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.006805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.328478 (E_RNA)
where:
Base-Base interactions energy: -184.440
where: short stacking energy: -67.230
Base-Backbone interact. energy: -1.543
local terms energy: -72.345523
where:
bonds (distance) C4'-P energy: -12.521
bonds (distance) P-C4' energy: -18.125
flat angles C4'-P-C4' energy: -20.906
flat angles P-C4'-P energy: -8.709
tors. eta vs tors. theta energy: -12.085
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 87
Temperature: 1.157143
Total energy: -260.362915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.362915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.651352 (E_RNA)
where:
Base-Base interactions energy: -187.392
where: short stacking energy: -72.023
Base-Backbone interact. energy: 0.089
local terms energy: -73.348571
where:
bonds (distance) C4'-P energy: -16.863
bonds (distance) P-C4' energy: -18.662
flat angles C4'-P-C4' energy: -15.357
flat angles P-C4'-P energy: -7.909
tors. eta vs tors. theta energy: -14.557
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: 87
Temperature: 1.221429
Total energy: -241.926571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.926571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.149252 (E_RNA)
where:
Base-Base interactions energy: -172.232
where: short stacking energy: -63.188
Base-Backbone interact. energy: -0.568
local terms energy: -69.349163
where:
bonds (distance) C4'-P energy: -14.376
bonds (distance) P-C4' energy: -15.894
flat angles C4'-P-C4' energy: -19.226
flat angles P-C4'-P energy: -9.600
tors. eta vs tors. theta energy: -10.253
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: 2
=====================================
Write number: 87
Temperature: 1.285714
Total energy: -211.634156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.634156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.169301 (E_RNA)
where:
Base-Base interactions energy: -146.376
where: short stacking energy: -60.682
Base-Backbone interact. energy: -1.180
local terms energy: -67.612753
where:
bonds (distance) C4'-P energy: -11.402
bonds (distance) P-C4' energy: -19.896
flat angles C4'-P-C4' energy: -12.004
flat angles P-C4'-P energy: -11.163
tors. eta vs tors. theta energy: -13.149
Dist. restrs. and SS energy: 3.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -182.362806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.362806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.194199 (E_RNA)
where:
Base-Base interactions energy: -126.273
where: short stacking energy: -53.313
Base-Backbone interact. energy: -0.743
local terms energy: -62.177927
where:
bonds (distance) C4'-P energy: -12.391
bonds (distance) P-C4' energy: -16.449
flat angles C4'-P-C4' energy: -15.030
flat angles P-C4'-P energy: -5.622
tors. eta vs tors. theta energy: -12.687
Dist. restrs. and SS energy: 6.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -329.709866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.709866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.717411 (E_RNA)
where:
Base-Base interactions energy: -243.556
where: short stacking energy: -87.529
Base-Backbone interact. energy: -0.652
local terms energy: -85.509943
where:
bonds (distance) C4'-P energy: -16.466
bonds (distance) P-C4' energy: -17.487
flat angles C4'-P-C4' energy: -15.075
flat angles P-C4'-P energy: -14.605
tors. eta vs tors. theta energy: -21.878
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: 88
Temperature: 0.964286
Total energy: -320.891066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.891066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.120523 (E_RNA)
where:
Base-Base interactions energy: -227.926
where: short stacking energy: -90.698
Base-Backbone interact. energy: -0.273
local terms energy: -92.921876
where:
bonds (distance) C4'-P energy: -19.004
bonds (distance) P-C4' energy: -17.354
flat angles C4'-P-C4' energy: -21.529
flat angles P-C4'-P energy: -12.716
tors. eta vs tors. theta energy: -22.320
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: 3, replica: 1
=====================================
Write number: 88
Temperature: 1.028571
Total energy: -298.788018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.788018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.904277 (E_RNA)
where:
Base-Base interactions energy: -207.663
where: short stacking energy: -89.057
Base-Backbone interact. energy: -0.645
local terms energy: -90.596400
where:
bonds (distance) C4'-P energy: -16.962
bonds (distance) P-C4' energy: -22.144
flat angles C4'-P-C4' energy: -13.488
flat angles P-C4'-P energy: -12.483
tors. eta vs tors. theta energy: -25.519
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: 3
=====================================
Write number: 88
Temperature: 1.092857
Total energy: -263.072914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.072914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.413009 (E_RNA)
where:
Base-Base interactions energy: -181.768
where: short stacking energy: -71.952
Base-Backbone interact. energy: -0.362
local terms energy: -81.283058
where:
bonds (distance) C4'-P energy: -18.573
bonds (distance) P-C4' energy: -16.510
flat angles C4'-P-C4' energy: -19.699
flat angles P-C4'-P energy: -14.301
tors. eta vs tors. theta energy: -12.199
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 88
Temperature: 1.157143
Total energy: -265.711036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.711036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.920476 (E_RNA)
where:
Base-Base interactions energy: -191.017
where: short stacking energy: -70.653
Base-Backbone interact. energy: -0.026
local terms energy: -74.878004
where:
bonds (distance) C4'-P energy: -21.621
bonds (distance) P-C4' energy: -10.375
flat angles C4'-P-C4' energy: -15.853
flat angles P-C4'-P energy: -11.811
tors. eta vs tors. theta energy: -15.217
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 88
Temperature: 1.221429
Total energy: -255.836150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.836150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.880400 (E_RNA)
where:
Base-Base interactions energy: -182.071
where: short stacking energy: -59.592
Base-Backbone interact. energy: -0.793
local terms energy: -73.016538
where:
bonds (distance) C4'-P energy: -17.211
bonds (distance) P-C4' energy: -14.901
flat angles C4'-P-C4' energy: -16.605
flat angles P-C4'-P energy: -12.869
tors. eta vs tors. theta energy: -11.432
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: 88
Temperature: 1.285714
Total energy: -221.556517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.556517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.180888 (E_RNA)
where:
Base-Base interactions energy: -149.752
where: short stacking energy: -58.577
Base-Backbone interact. energy: -0.472
local terms energy: -71.956512
where:
bonds (distance) C4'-P energy: -16.280
bonds (distance) P-C4' energy: -22.473
flat angles C4'-P-C4' energy: -7.878
flat angles P-C4'-P energy: -8.728
tors. eta vs tors. theta energy: -16.597
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -177.503682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.503682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.866028 (E_RNA)
where:
Base-Base interactions energy: -129.751
where: short stacking energy: -44.837
Base-Backbone interact. energy: -1.156
local terms energy: -55.958811
where:
bonds (distance) C4'-P energy: -14.566
bonds (distance) P-C4' energy: -16.517
flat angles C4'-P-C4' energy: -12.713
flat angles P-C4'-P energy: -2.215
tors. eta vs tors. theta energy: -9.947
Dist. restrs. and SS energy: 9.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -336.364617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.364617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.405979 (E_RNA)
where:
Base-Base interactions energy: -249.296
where: short stacking energy: -91.331
Base-Backbone interact. energy: -0.914
local terms energy: -86.195679
where:
bonds (distance) C4'-P energy: -13.623
bonds (distance) P-C4' energy: -19.214
flat angles C4'-P-C4' energy: -18.506
flat angles P-C4'-P energy: -12.555
tors. eta vs tors. theta energy: -22.298
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: 89
Temperature: 0.964286
Total energy: -330.448424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.448424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.596132 (E_RNA)
where:
Base-Base interactions energy: -242.334
where: short stacking energy: -95.484
Base-Backbone interact. energy: -0.196
local terms energy: -88.066079
where:
bonds (distance) C4'-P energy: -20.267
bonds (distance) P-C4' energy: -13.161
flat angles C4'-P-C4' energy: -21.367
flat angles P-C4'-P energy: -10.508
tors. eta vs tors. theta energy: -22.763
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: 1
=====================================
Write number: 89
Temperature: 1.028571
Total energy: -291.257205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.257205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.418244 (E_RNA)
where:
Base-Base interactions energy: -195.813
where: short stacking energy: -72.711
Base-Backbone interact. energy: -0.180
local terms energy: -95.426071
where:
bonds (distance) C4'-P energy: -19.251
bonds (distance) P-C4' energy: -21.148
flat angles C4'-P-C4' energy: -20.320
flat angles P-C4'-P energy: -14.506
tors. eta vs tors. theta energy: -20.202
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: 4, replica: 3
=====================================
Write number: 89
Temperature: 1.092857
Total energy: -275.446669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.446669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.718095 (E_RNA)
where:
Base-Base interactions energy: -186.813
where: short stacking energy: -71.631
Base-Backbone interact. energy: -1.044
local terms energy: -87.861363
where:
bonds (distance) C4'-P energy: -18.254
bonds (distance) P-C4' energy: -18.544
flat angles C4'-P-C4' energy: -21.268
flat angles P-C4'-P energy: -16.278
tors. eta vs tors. theta energy: -13.518
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 89
Temperature: 1.157143
Total energy: -264.847245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.847245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.048644 (E_RNA)
where:
Base-Base interactions energy: -180.399
where: short stacking energy: -62.500
Base-Backbone interact. energy: 0.325
local terms energy: -84.974187
where:
bonds (distance) C4'-P energy: -18.537
bonds (distance) P-C4' energy: -20.875
flat angles C4'-P-C4' energy: -17.228
flat angles P-C4'-P energy: -12.519
tors. eta vs tors. theta energy: -15.815
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: 2
=====================================
Write number: 89
Temperature: 1.221429
Total energy: -239.224556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.224556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.806216 (E_RNA)
where:
Base-Base interactions energy: -172.707
where: short stacking energy: -62.221
Base-Backbone interact. energy: -0.643
local terms energy: -67.455369
where:
bonds (distance) C4'-P energy: -14.653
bonds (distance) P-C4' energy: -14.408
flat angles C4'-P-C4' energy: -15.052
flat angles P-C4'-P energy: -12.427
tors. eta vs tors. theta energy: -10.915
Dist. restrs. and SS energy: 1.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 89
Temperature: 1.285714
Total energy: -235.445515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.445515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.761048 (E_RNA)
where:
Base-Base interactions energy: -171.125
where: short stacking energy: -60.733
Base-Backbone interact. energy: -0.533
local terms energy: -64.103558
where:
bonds (distance) C4'-P energy: -18.862
bonds (distance) P-C4' energy: -16.446
flat angles C4'-P-C4' energy: -18.020
flat angles P-C4'-P energy: -3.078
tors. eta vs tors. theta energy: -7.697
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: 8, replica: 7
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -197.672388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.672388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.243921 (E_RNA)
where:
Base-Base interactions energy: -142.383
where: short stacking energy: -54.941
Base-Backbone interact. energy: -1.068
local terms energy: -58.793167
where:
bonds (distance) C4'-P energy: -16.166
bonds (distance) P-C4' energy: -9.047
flat angles C4'-P-C4' energy: -11.238
flat angles P-C4'-P energy: -7.669
tors. eta vs tors. theta energy: -14.672
Dist. restrs. and SS energy: 4.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -329.415087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.415087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.669464 (E_RNA)
where:
Base-Base interactions energy: -237.927
where: short stacking energy: -88.303
Base-Backbone interact. energy: 0.258
local terms energy: -92.000065
where:
bonds (distance) C4'-P energy: -15.365
bonds (distance) P-C4' energy: -19.228
flat angles C4'-P-C4' energy: -20.360
flat angles P-C4'-P energy: -15.473
tors. eta vs tors. theta energy: -21.573
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 90
Temperature: 0.964286
Total energy: -335.344711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.344711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.367103 (E_RNA)
where:
Base-Base interactions energy: -241.334
where: short stacking energy: -97.474
Base-Backbone interact. energy: -0.700
local terms energy: -93.333121
where:
bonds (distance) C4'-P energy: -17.488
bonds (distance) P-C4' energy: -21.548
flat angles C4'-P-C4' energy: -20.074
flat angles P-C4'-P energy: -13.780
tors. eta vs tors. theta energy: -20.444
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 90
Temperature: 1.028571
Total energy: -301.209882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.209882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.315015 (E_RNA)
where:
Base-Base interactions energy: -213.824
where: short stacking energy: -79.440
Base-Backbone interact. energy: -0.258
local terms energy: -87.232366
where:
bonds (distance) C4'-P energy: -18.052
bonds (distance) P-C4' energy: -16.129
flat angles C4'-P-C4' energy: -23.056
flat angles P-C4'-P energy: -11.679
tors. eta vs tors. theta energy: -18.316
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 90
Temperature: 1.092857
Total energy: -252.955848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.955848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.071362 (E_RNA)
where:
Base-Base interactions energy: -175.951
where: short stacking energy: -67.712
Base-Backbone interact. energy: -0.563
local terms energy: -76.557090
where:
bonds (distance) C4'-P energy: -17.081
bonds (distance) P-C4' energy: -18.192
flat angles C4'-P-C4' energy: -16.625
flat angles P-C4'-P energy: -11.362
tors. eta vs tors. theta energy: -13.297
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: 90
Temperature: 1.157143
Total energy: -264.755029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.755029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.948518 (E_RNA)
where:
Base-Base interactions energy: -180.710
where: short stacking energy: -64.452
Base-Backbone interact. energy: -1.413
local terms energy: -82.825577
where:
bonds (distance) C4'-P energy: -18.696
bonds (distance) P-C4' energy: -20.290
flat angles C4'-P-C4' energy: -20.023
flat angles P-C4'-P energy: -11.085
tors. eta vs tors. theta energy: -12.731
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: 6, replica: 2
=====================================
Write number: 90
Temperature: 1.221429
Total energy: -229.725372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.725372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.393236 (E_RNA)
where:
Base-Base interactions energy: -170.478
where: short stacking energy: -71.758
Base-Backbone interact. energy: -0.129
local terms energy: -67.786364
where:
bonds (distance) C4'-P energy: -13.033
bonds (distance) P-C4' energy: -15.763
flat angles C4'-P-C4' energy: -13.795
flat angles P-C4'-P energy: -6.960
tors. eta vs tors. theta energy: -18.235
Dist. restrs. and SS energy: 8.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 90
Temperature: 1.285714
Total energy: -236.135281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.135281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.566378 (E_RNA)
where:
Base-Base interactions energy: -160.130
where: short stacking energy: -58.403
Base-Backbone interact. energy: -0.553
local terms energy: -75.883376
where:
bonds (distance) C4'-P energy: -17.617
bonds (distance) P-C4' energy: -20.999
flat angles C4'-P-C4' energy: -15.660
flat angles P-C4'-P energy: -13.333
tors. eta vs tors. theta energy: -8.275
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -199.083533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.083533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.278874 (E_RNA)
where:
Base-Base interactions energy: -144.889
where: short stacking energy: -49.777
Base-Backbone interact. energy: -0.453
local terms energy: -62.936757
where:
bonds (distance) C4'-P energy: -11.759
bonds (distance) P-C4' energy: -14.679
flat angles C4'-P-C4' energy: -19.172
flat angles P-C4'-P energy: -7.880
tors. eta vs tors. theta energy: -9.446
Dist. restrs. and SS energy: 9.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -328.982368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.982368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.055050 (E_RNA)
where:
Base-Base interactions energy: -237.156
where: short stacking energy: -92.661
Base-Backbone interact. energy: -1.596
local terms energy: -90.303784
where:
bonds (distance) C4'-P energy: -17.799
bonds (distance) P-C4' energy: -16.886
flat angles C4'-P-C4' energy: -20.264
flat angles P-C4'-P energy: -15.817
tors. eta vs tors. theta energy: -19.538
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: 1
=====================================
Write number: 91
Temperature: 0.964286
Total energy: -313.782913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.782913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.001522 (E_RNA)
where:
Base-Base interactions energy: -226.445
where: short stacking energy: -93.327
Base-Backbone interact. energy: -0.013
local terms energy: -87.543405
where:
bonds (distance) C4'-P energy: -14.172
bonds (distance) P-C4' energy: -18.461
flat angles C4'-P-C4' energy: -16.958
flat angles P-C4'-P energy: -16.158
tors. eta vs tors. theta energy: -21.795
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 91
Temperature: 1.028571
Total energy: -314.530159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.530159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.698589 (E_RNA)
where:
Base-Base interactions energy: -221.467
where: short stacking energy: -89.220
Base-Backbone interact. energy: -0.488
local terms energy: -92.743867
where:
bonds (distance) C4'-P energy: -21.861
bonds (distance) P-C4' energy: -21.031
flat angles C4'-P-C4' energy: -19.789
flat angles P-C4'-P energy: -10.519
tors. eta vs tors. theta energy: -19.544
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: 4, replica: 6
=====================================
Write number: 91
Temperature: 1.092857
Total energy: -268.247992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.247992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.308232 (E_RNA)
where:
Base-Base interactions energy: -198.120
where: short stacking energy: -66.841
Base-Backbone interact. energy: -1.098
local terms energy: -69.089785
where:
bonds (distance) C4'-P energy: -14.889
bonds (distance) P-C4' energy: -17.622
flat angles C4'-P-C4' energy: -15.271
flat angles P-C4'-P energy: -5.718
tors. eta vs tors. theta energy: -15.591
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: 3
=====================================
Write number: 91
Temperature: 1.157143
Total energy: -256.944476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.944476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.960355 (E_RNA)
where:
Base-Base interactions energy: -183.241
where: short stacking energy: -65.132
Base-Backbone interact. energy: 0.525
local terms energy: -74.244042
where:
bonds (distance) C4'-P energy: -19.210
bonds (distance) P-C4' energy: -15.203
flat angles C4'-P-C4' energy: -15.735
flat angles P-C4'-P energy: -15.210
tors. eta vs tors. theta energy: -8.886
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: 6, replica: 4
=====================================
Write number: 91
Temperature: 1.221429
Total energy: -256.308721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.308721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.500275 (E_RNA)
where:
Base-Base interactions energy: -179.495
where: short stacking energy: -71.683
Base-Backbone interact. energy: 0.397
local terms energy: -77.401772
where:
bonds (distance) C4'-P energy: -11.909
bonds (distance) P-C4' energy: -23.343
flat angles C4'-P-C4' energy: -20.614
flat angles P-C4'-P energy: -11.191
tors. eta vs tors. theta energy: -10.345
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: 7, replica: 2
=====================================
Write number: 91
Temperature: 1.285714
Total energy: -219.565896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.565896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.089730 (E_RNA)
where:
Base-Base interactions energy: -146.851
where: short stacking energy: -55.961
Base-Backbone interact. energy: -0.571
local terms energy: -73.667684
where:
bonds (distance) C4'-P energy: -19.487
bonds (distance) P-C4' energy: -15.830
flat angles C4'-P-C4' energy: -12.285
flat angles P-C4'-P energy: -13.629
tors. eta vs tors. theta energy: -12.436
Dist. restrs. and SS energy: 1.524 (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: 7
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -195.493499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.493499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.247927 (E_RNA)
where:
Base-Base interactions energy: -141.888
where: short stacking energy: -54.637
Base-Backbone interact. energy: -0.582
local terms energy: -59.778146
where:
bonds (distance) C4'-P energy: -17.423
bonds (distance) P-C4' energy: -15.477
flat angles C4'-P-C4' energy: -7.291
flat angles P-C4'-P energy: -12.372
tors. eta vs tors. theta energy: -7.215
Dist. restrs. and SS energy: 6.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -335.056838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.056838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.056838 (E_RNA)
where:
Base-Base interactions energy: -246.140
where: short stacking energy: -95.635
Base-Backbone interact. energy: -0.349
local terms energy: -88.567294
where:
bonds (distance) C4'-P energy: -10.334
bonds (distance) P-C4' energy: -20.992
flat angles C4'-P-C4' energy: -16.991
flat angles P-C4'-P energy: -16.733
tors. eta vs tors. theta energy: -23.518
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: 1
=====================================
Write number: 92
Temperature: 0.964286
Total energy: -303.101395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.101395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.184975 (E_RNA)
where:
Base-Base interactions energy: -214.608
where: short stacking energy: -88.391
Base-Backbone interact. energy: -0.424
local terms energy: -88.152897
where:
bonds (distance) C4'-P energy: -14.102
bonds (distance) P-C4' energy: -16.269
flat angles C4'-P-C4' energy: -20.994
flat angles P-C4'-P energy: -16.319
tors. eta vs tors. theta energy: -20.469
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 92
Temperature: 1.028571
Total energy: -313.916476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.916476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.983797 (E_RNA)
where:
Base-Base interactions energy: -230.657
where: short stacking energy: -96.571
Base-Backbone interact. energy: -0.344
local terms energy: -82.982702
where:
bonds (distance) C4'-P energy: -8.324
bonds (distance) P-C4' energy: -21.362
flat angles C4'-P-C4' energy: -16.857
flat angles P-C4'-P energy: -13.861
tors. eta vs tors. theta energy: -22.579
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: 6
=====================================
Write number: 92
Temperature: 1.092857
Total energy: -269.471877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.471877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.529454 (E_RNA)
where:
Base-Base interactions energy: -188.307
where: short stacking energy: -67.985
Base-Backbone interact. energy: 0.878
local terms energy: -82.100787
where:
bonds (distance) C4'-P energy: -16.450
bonds (distance) P-C4' energy: -23.652
flat angles C4'-P-C4' energy: -16.093
flat angles P-C4'-P energy: -11.743
tors. eta vs tors. theta energy: -14.162
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: 4
=====================================
Write number: 92
Temperature: 1.157143
Total energy: -260.394561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.394561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.495266 (E_RNA)
where:
Base-Base interactions energy: -181.991
where: short stacking energy: -72.629
Base-Backbone interact. energy: -0.533
local terms energy: -77.970948
where:
bonds (distance) C4'-P energy: -16.701
bonds (distance) P-C4' energy: -16.735
flat angles C4'-P-C4' energy: -14.306
flat angles P-C4'-P energy: -15.301
tors. eta vs tors. theta energy: -14.928
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: 3
=====================================
Write number: 92
Temperature: 1.221429
Total energy: -224.321525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.321525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.466058 (E_RNA)
where:
Base-Base interactions energy: -162.837
where: short stacking energy: -52.614
Base-Backbone interact. energy: -0.744
local terms energy: -60.884713
where:
bonds (distance) C4'-P energy: -16.184
bonds (distance) P-C4' energy: -15.937
flat angles C4'-P-C4' energy: -21.182
flat angles P-C4'-P energy: -2.582
tors. eta vs tors. theta energy: -5.000
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: 7, replica: 7
=====================================
Write number: 92
Temperature: 1.285714
Total energy: -199.418155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.418155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.977240 (E_RNA)
where:
Base-Base interactions energy: -136.916
where: short stacking energy: -60.784
Base-Backbone interact. energy: -0.437
local terms energy: -65.624362
where:
bonds (distance) C4'-P energy: -19.421
bonds (distance) P-C4' energy: -18.533
flat angles C4'-P-C4' energy: -9.884
flat angles P-C4'-P energy: -7.940
tors. eta vs tors. theta energy: -9.847
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: 8, replica: 2
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -203.321368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.321368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.644316 (E_RNA)
where:
Base-Base interactions energy: -141.620
where: short stacking energy: -55.150
Base-Backbone interact. energy: -0.335
local terms energy: -66.689076
where:
bonds (distance) C4'-P energy: -15.136
bonds (distance) P-C4' energy: -13.813
flat angles C4'-P-C4' energy: -15.800
flat angles P-C4'-P energy: -12.451
tors. eta vs tors. theta energy: -9.489
Dist. restrs. and SS energy: 5.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -346.703034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.703034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.725529 (E_RNA)
where:
Base-Base interactions energy: -248.522
where: short stacking energy: -103.029
Base-Backbone interact. energy: -0.702
local terms energy: -97.502064
where:
bonds (distance) C4'-P energy: -17.165
bonds (distance) P-C4' energy: -19.518
flat angles C4'-P-C4' energy: -20.407
flat angles P-C4'-P energy: -18.006
tors. eta vs tors. theta energy: -22.406
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: 93
Temperature: 0.964286
Total energy: -324.262550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.262550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.334751 (E_RNA)
where:
Base-Base interactions energy: -228.924
where: short stacking energy: -92.778
Base-Backbone interact. energy: -0.938
local terms energy: -94.472754
where:
bonds (distance) C4'-P energy: -17.592
bonds (distance) P-C4' energy: -17.096
flat angles C4'-P-C4' energy: -20.777
flat angles P-C4'-P energy: -17.277
tors. eta vs tors. theta energy: -21.730
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 93
Temperature: 1.028571
Total energy: -296.478705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.478705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.518134 (E_RNA)
where:
Base-Base interactions energy: -208.711
where: short stacking energy: -84.069
Base-Backbone interact. energy: -0.202
local terms energy: -87.605162
where:
bonds (distance) C4'-P energy: -19.819
bonds (distance) P-C4' energy: -18.872
flat angles C4'-P-C4' energy: -13.019
flat angles P-C4'-P energy: -12.877
tors. eta vs tors. theta energy: -23.018
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 93
Temperature: 1.092857
Total energy: -264.666098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.666098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.729692 (E_RNA)
where:
Base-Base interactions energy: -184.719
where: short stacking energy: -68.883
Base-Backbone interact. energy: -0.877
local terms energy: -79.133587
where:
bonds (distance) C4'-P energy: -17.174
bonds (distance) P-C4' energy: -18.697
flat angles C4'-P-C4' energy: -18.484
flat angles P-C4'-P energy: -11.796
tors. eta vs tors. theta energy: -12.981
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: 93
Temperature: 1.157143
Total energy: -270.737862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.737862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.827670 (E_RNA)
where:
Base-Base interactions energy: -194.736
where: short stacking energy: -69.229
Base-Backbone interact. energy: -0.598
local terms energy: -75.493808
where:
bonds (distance) C4'-P energy: -14.061
bonds (distance) P-C4' energy: -15.431
flat angles C4'-P-C4' energy: -21.405
flat angles P-C4'-P energy: -13.851
tors. eta vs tors. theta energy: -10.746
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: 7
=====================================
Write number: 93
Temperature: 1.221429
Total energy: -222.381597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.381597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.291547 (E_RNA)
where:
Base-Base interactions energy: -159.593
where: short stacking energy: -59.817
Base-Backbone interact. energy: -1.129
local terms energy: -66.569877
where:
bonds (distance) C4'-P energy: -10.906
bonds (distance) P-C4' energy: -21.465
flat angles C4'-P-C4' energy: -13.946
flat angles P-C4'-P energy: -8.960
tors. eta vs tors. theta energy: -11.294
Dist. restrs. and SS energy: 4.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 93
Temperature: 1.285714
Total energy: -237.419290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.419290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.500059 (E_RNA)
where:
Base-Base interactions energy: -167.276
where: short stacking energy: -62.585
Base-Backbone interact. energy: -0.737
local terms energy: -69.487382
where:
bonds (distance) C4'-P energy: -15.443
bonds (distance) P-C4' energy: -11.281
flat angles C4'-P-C4' energy: -20.874
flat angles P-C4'-P energy: -8.235
tors. eta vs tors. theta energy: -13.654
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: 2
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -217.384139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.384139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.572378 (E_RNA)
where:
Base-Base interactions energy: -155.494
where: short stacking energy: -59.457
Base-Backbone interact. energy: -0.584
local terms energy: -66.494920
where:
bonds (distance) C4'-P energy: -16.461
bonds (distance) P-C4' energy: -14.347
flat angles C4'-P-C4' energy: -13.295
flat angles P-C4'-P energy: -8.559
tors. eta vs tors. theta energy: -13.834
Dist. restrs. and SS energy: 5.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -306.707535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.707535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.707535 (E_RNA)
where:
Base-Base interactions energy: -222.317
where: short stacking energy: -80.782
Base-Backbone interact. energy: -1.409
local terms energy: -82.982085
where:
bonds (distance) C4'-P energy: -21.720
bonds (distance) P-C4' energy: -15.731
flat angles C4'-P-C4' energy: -13.917
flat angles P-C4'-P energy: -15.246
tors. eta vs tors. theta energy: -16.368
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: 94
Temperature: 0.964286
Total energy: -337.188842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.188842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.212471 (E_RNA)
where:
Base-Base interactions energy: -244.457
where: short stacking energy: -98.905
Base-Backbone interact. energy: -0.187
local terms energy: -92.569095
where:
bonds (distance) C4'-P energy: -19.150
bonds (distance) P-C4' energy: -20.091
flat angles C4'-P-C4' energy: -19.433
flat angles P-C4'-P energy: -11.895
tors. eta vs tors. theta energy: -22.001
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: 4
=====================================
Write number: 94
Temperature: 1.028571
Total energy: -274.997539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.997539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.159046 (E_RNA)
where:
Base-Base interactions energy: -193.818
where: short stacking energy: -65.327
Base-Backbone interact. energy: -0.186
local terms energy: -81.155241
where:
bonds (distance) C4'-P energy: -15.762
bonds (distance) P-C4' energy: -20.410
flat angles C4'-P-C4' energy: -17.104
flat angles P-C4'-P energy: -13.891
tors. eta vs tors. theta energy: -13.988
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 94
Temperature: 1.092857
Total energy: -281.485494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.485494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.503604 (E_RNA)
where:
Base-Base interactions energy: -193.069
where: short stacking energy: -73.511
Base-Backbone interact. energy: -0.521
local terms energy: -87.913441
where:
bonds (distance) C4'-P energy: -18.026
bonds (distance) P-C4' energy: -23.308
flat angles C4'-P-C4' energy: -14.936
flat angles P-C4'-P energy: -12.178
tors. eta vs tors. theta energy: -19.466
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: 94
Temperature: 1.157143
Total energy: -254.604894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.604894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.604894 (E_RNA)
where:
Base-Base interactions energy: -182.791
where: short stacking energy: -62.275
Base-Backbone interact. energy: 2.521
local terms energy: -74.334657
where:
bonds (distance) C4'-P energy: -8.904
bonds (distance) P-C4' energy: -23.040
flat angles C4'-P-C4' energy: -18.408
flat angles P-C4'-P energy: -13.819
tors. eta vs tors. theta energy: -10.164
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: 6, replica: 7
=====================================
Write number: 94
Temperature: 1.221429
Total energy: -222.020009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.020009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.863536 (E_RNA)
where:
Base-Base interactions energy: -161.770
where: short stacking energy: -63.317
Base-Backbone interact. energy: -0.785
local terms energy: -64.308259
where:
bonds (distance) C4'-P energy: -15.381
bonds (distance) P-C4' energy: -15.486
flat angles C4'-P-C4' energy: -15.816
flat angles P-C4'-P energy: -6.786
tors. eta vs tors. theta energy: -10.840
Dist. restrs. and SS energy: 4.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 94
Temperature: 1.285714
Total energy: -209.264755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.264755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.962523 (E_RNA)
where:
Base-Base interactions energy: -147.232
where: short stacking energy: -68.079
Base-Backbone interact. energy: -0.843
local terms energy: -66.887113
where:
bonds (distance) C4'-P energy: -17.278
bonds (distance) P-C4' energy: -12.483
flat angles C4'-P-C4' energy: -14.180
flat angles P-C4'-P energy: -10.373
tors. eta vs tors. theta energy: -12.573
Dist. restrs. and SS energy: 5.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -205.544324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.544324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.674379 (E_RNA)
where:
Base-Base interactions energy: -145.037
where: short stacking energy: -50.413
Base-Backbone interact. energy: -0.589
local terms energy: -60.048400
where:
bonds (distance) C4'-P energy: -14.193
bonds (distance) P-C4' energy: -19.710
flat angles C4'-P-C4' energy: -12.739
flat angles P-C4'-P energy: -5.454
tors. eta vs tors. theta energy: -7.952
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: 8
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -326.280074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.280074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.312775 (E_RNA)
where:
Base-Base interactions energy: -231.719
where: short stacking energy: -90.805
Base-Backbone interact. energy: -0.807
local terms energy: -93.787072
where:
bonds (distance) C4'-P energy: -21.215
bonds (distance) P-C4' energy: -23.223
flat angles C4'-P-C4' energy: -19.744
flat angles P-C4'-P energy: -12.848
tors. eta vs tors. theta energy: -16.758
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: 5
=====================================
Write number: 95
Temperature: 0.964286
Total energy: -332.185422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.185422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.357385 (E_RNA)
where:
Base-Base interactions energy: -237.768
where: short stacking energy: -92.776
Base-Backbone interact. energy: 1.606
local terms energy: -96.196180
where:
bonds (distance) C4'-P energy: -19.882
bonds (distance) P-C4' energy: -19.325
flat angles C4'-P-C4' energy: -18.462
flat angles P-C4'-P energy: -14.289
tors. eta vs tors. theta energy: -24.238
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: 4
=====================================
Write number: 95
Temperature: 1.028571
Total energy: -267.664024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.664024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.024201 (E_RNA)
where:
Base-Base interactions energy: -188.971
where: short stacking energy: -64.615
Base-Backbone interact. energy: -0.688
local terms energy: -78.364824
where:
bonds (distance) C4'-P energy: -21.727
bonds (distance) P-C4' energy: -18.378
flat angles C4'-P-C4' energy: -14.138
flat angles P-C4'-P energy: -14.017
tors. eta vs tors. theta energy: -10.104
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 95
Temperature: 1.092857
Total energy: -288.223593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.223593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.231487 (E_RNA)
where:
Base-Base interactions energy: -204.984
where: short stacking energy: -81.952
Base-Backbone interact. energy: 1.116
local terms energy: -84.363466
where:
bonds (distance) C4'-P energy: -14.295
bonds (distance) P-C4' energy: -17.062
flat angles C4'-P-C4' energy: -19.244
flat angles P-C4'-P energy: -11.836
tors. eta vs tors. theta energy: -21.926
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: 6
=====================================
Write number: 95
Temperature: 1.157143
Total energy: -272.940568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.940568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.140232 (E_RNA)
where:
Base-Base interactions energy: -195.515
where: short stacking energy: -67.092
Base-Backbone interact. energy: -1.656
local terms energy: -75.968599
where:
bonds (distance) C4'-P energy: -12.461
bonds (distance) P-C4' energy: -18.793
flat angles C4'-P-C4' energy: -17.857
flat angles P-C4'-P energy: -8.720
tors. eta vs tors. theta energy: -18.137
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: 95
Temperature: 1.221429
Total energy: -217.311610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.311610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.869995 (E_RNA)
where:
Base-Base interactions energy: -150.990
where: short stacking energy: -57.653
Base-Backbone interact. energy: -0.910
local terms energy: -70.970173
where:
bonds (distance) C4'-P energy: -16.884
bonds (distance) P-C4' energy: -15.944
flat angles C4'-P-C4' energy: -17.770
flat angles P-C4'-P energy: -10.140
tors. eta vs tors. theta energy: -10.231
Dist. restrs. and SS energy: 5.558 (S_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: 95
Temperature: 1.285714
Total energy: -222.239498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.239498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.597710 (E_RNA)
where:
Base-Base interactions energy: -162.555
where: short stacking energy: -64.307
Base-Backbone interact. energy: 2.024
local terms energy: -66.066820
where:
bonds (distance) C4'-P energy: -14.881
bonds (distance) P-C4' energy: -15.136
flat angles C4'-P-C4' energy: -12.294
flat angles P-C4'-P energy: -13.394
tors. eta vs tors. theta energy: -10.362
Dist. restrs. and SS energy: 4.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -190.331882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.331882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.008836 (E_RNA)
where:
Base-Base interactions energy: -136.914
where: short stacking energy: -54.302
Base-Backbone interact. energy: -0.492
local terms energy: -56.603336
where:
bonds (distance) C4'-P energy: -5.637
bonds (distance) P-C4' energy: -20.207
flat angles C4'-P-C4' energy: -13.898
flat angles P-C4'-P energy: -12.403
tors. eta vs tors. theta energy: -4.460
Dist. restrs. and SS energy: 3.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -333.023214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.023214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.030590 (E_RNA)
where:
Base-Base interactions energy: -240.408
where: short stacking energy: -86.844
Base-Backbone interact. energy: -0.707
local terms energy: -91.914834
where:
bonds (distance) C4'-P energy: -17.277
bonds (distance) P-C4' energy: -19.905
flat angles C4'-P-C4' energy: -17.027
flat angles P-C4'-P energy: -14.620
tors. eta vs tors. theta energy: -23.086
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: 96
Temperature: 0.964286
Total energy: -321.484598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.484598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.622125 (E_RNA)
where:
Base-Base interactions energy: -235.500
where: short stacking energy: -90.939
Base-Backbone interact. energy: 0.343
local terms energy: -86.464291
where:
bonds (distance) C4'-P energy: -20.279
bonds (distance) P-C4' energy: -19.066
flat angles C4'-P-C4' energy: -15.823
flat angles P-C4'-P energy: -11.810
tors. eta vs tors. theta energy: -19.487
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: 1
=====================================
Write number: 96
Temperature: 1.028571
Total energy: -299.443034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.443034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.654538 (E_RNA)
where:
Base-Base interactions energy: -216.723
where: short stacking energy: -80.880
Base-Backbone interact. energy: -0.470
local terms energy: -82.460975
where:
bonds (distance) C4'-P energy: -18.370
bonds (distance) P-C4' energy: -12.530
flat angles C4'-P-C4' energy: -15.952
flat angles P-C4'-P energy: -13.666
tors. eta vs tors. theta energy: -21.943
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: 96
Temperature: 1.092857
Total energy: -247.809740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.809740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.223414 (E_RNA)
where:
Base-Base interactions energy: -173.066
where: short stacking energy: -55.063
Base-Backbone interact. energy: 3.377
local terms energy: -78.534748
where:
bonds (distance) C4'-P energy: -20.688
bonds (distance) P-C4' energy: -22.235
flat angles C4'-P-C4' energy: -14.185
flat angles P-C4'-P energy: -13.292
tors. eta vs tors. theta energy: -8.135
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 96
Temperature: 1.157143
Total energy: -274.395670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.395670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.433764 (E_RNA)
where:
Base-Base interactions energy: -203.132
where: short stacking energy: -74.862
Base-Backbone interact. energy: 1.530
local terms energy: -72.832205
where:
bonds (distance) C4'-P energy: -15.004
bonds (distance) P-C4' energy: -17.412
flat angles C4'-P-C4' energy: -13.045
flat angles P-C4'-P energy: -12.035
tors. eta vs tors. theta energy: -15.335
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: 96
Temperature: 1.221429
Total energy: -246.417720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.417720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.192811 (E_RNA)
where:
Base-Base interactions energy: -168.432
where: short stacking energy: -78.069
Base-Backbone interact. energy: -0.125
local terms energy: -82.635626
where:
bonds (distance) C4'-P energy: -18.543
bonds (distance) P-C4' energy: -19.956
flat angles C4'-P-C4' energy: -19.139
flat angles P-C4'-P energy: -8.291
tors. eta vs tors. theta energy: -16.707
Dist. restrs. and SS energy: 4.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 96
Temperature: 1.285714
Total energy: -174.150669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.150669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.503370 (E_RNA)
where:
Base-Base interactions energy: -135.647
where: short stacking energy: -41.596
Base-Backbone interact. energy: 6.648
local terms energy: -49.504622
where:
bonds (distance) C4'-P energy: -12.451
bonds (distance) P-C4' energy: -18.578
flat angles C4'-P-C4' energy: -11.218
flat angles P-C4'-P energy: -7.669
tors. eta vs tors. theta energy: 0.412
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: 8, replica: 7
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -210.546159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.546159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.242098 (E_RNA)
where:
Base-Base interactions energy: -154.691
where: short stacking energy: -65.799
Base-Backbone interact. energy: 0.203
local terms energy: -63.754421
where:
bonds (distance) C4'-P energy: -13.592
bonds (distance) P-C4' energy: -10.074
flat angles C4'-P-C4' energy: -16.837
flat angles P-C4'-P energy: -8.360
tors. eta vs tors. theta energy: -14.891
Dist. restrs. and SS energy: 7.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -324.596174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.596174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.654468 (E_RNA)
where:
Base-Base interactions energy: -233.416
where: short stacking energy: -89.456
Base-Backbone interact. energy: -0.798
local terms energy: -90.440090
where:
bonds (distance) C4'-P energy: -18.632
bonds (distance) P-C4' energy: -16.414
flat angles C4'-P-C4' energy: -18.932
flat angles P-C4'-P energy: -12.545
tors. eta vs tors. theta energy: -23.917
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: 97
Temperature: 0.964286
Total energy: -322.647686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.647686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.886448 (E_RNA)
where:
Base-Base interactions energy: -233.513
where: short stacking energy: -92.143
Base-Backbone interact. energy: -0.621
local terms energy: -88.752917
where:
bonds (distance) C4'-P energy: -18.338
bonds (distance) P-C4' energy: -18.477
flat angles C4'-P-C4' energy: -20.325
flat angles P-C4'-P energy: -12.143
tors. eta vs tors. theta energy: -19.469
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: 1
=====================================
Write number: 97
Temperature: 1.028571
Total energy: -300.255070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.255070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.668942 (E_RNA)
where:
Base-Base interactions energy: -219.191
where: short stacking energy: -87.422
Base-Backbone interact. energy: -0.648
local terms energy: -80.829974
where:
bonds (distance) C4'-P energy: -14.527
bonds (distance) P-C4' energy: -18.199
flat angles C4'-P-C4' energy: -18.783
flat angles P-C4'-P energy: -9.607
tors. eta vs tors. theta energy: -19.714
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 97
Temperature: 1.092857
Total energy: -269.740632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.740632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.813114 (E_RNA)
where:
Base-Base interactions energy: -197.829
where: short stacking energy: -73.655
Base-Backbone interact. energy: 1.818
local terms energy: -73.802770
where:
bonds (distance) C4'-P energy: -13.822
bonds (distance) P-C4' energy: -16.692
flat angles C4'-P-C4' energy: -16.243
flat angles P-C4'-P energy: -8.895
tors. eta vs tors. theta energy: -18.151
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: 4
=====================================
Write number: 97
Temperature: 1.157143
Total energy: -251.524668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.524668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.552297 (E_RNA)
where:
Base-Base interactions energy: -186.191
where: short stacking energy: -66.652
Base-Backbone interact. energy: 0.165
local terms energy: -65.526604
where:
bonds (distance) C4'-P energy: -9.029
bonds (distance) P-C4' energy: -16.686
flat angles C4'-P-C4' energy: -14.786
flat angles P-C4'-P energy: -11.645
tors. eta vs tors. theta energy: -13.381
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: 2
=====================================
Write number: 97
Temperature: 1.221429
Total energy: -220.807191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.807191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.388658 (E_RNA)
where:
Base-Base interactions energy: -148.436
where: short stacking energy: -62.710
Base-Backbone interact. energy: -0.770
local terms energy: -75.183124
where:
bonds (distance) C4'-P energy: -8.268
bonds (distance) P-C4' energy: -19.893
flat angles C4'-P-C4' energy: -20.966
flat angles P-C4'-P energy: -9.797
tors. eta vs tors. theta energy: -16.260
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: 3
=====================================
Write number: 97
Temperature: 1.285714
Total energy: -203.710377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.710377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.373931 (E_RNA)
where:
Base-Base interactions energy: -152.554
where: short stacking energy: -52.444
Base-Backbone interact. energy: 2.204
local terms energy: -54.023831
where:
bonds (distance) C4'-P energy: -11.715
bonds (distance) P-C4' energy: -15.850
flat angles C4'-P-C4' energy: -14.228
flat angles P-C4'-P energy: -6.944
tors. eta vs tors. theta energy: -5.286
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -215.156026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.156026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.316557 (E_RNA)
where:
Base-Base interactions energy: -152.806
where: short stacking energy: -58.014
Base-Backbone interact. energy: -0.438
local terms energy: -68.072191
where:
bonds (distance) C4'-P energy: -11.582
bonds (distance) P-C4' energy: -19.734
flat angles C4'-P-C4' energy: -17.511
flat angles P-C4'-P energy: -4.090
tors. eta vs tors. theta energy: -15.155
Dist. restrs. and SS energy: 6.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -324.339375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.339375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.508702 (E_RNA)
where:
Base-Base interactions energy: -234.909
where: short stacking energy: -90.300
Base-Backbone interact. energy: -0.785
local terms energy: -88.814994
where:
bonds (distance) C4'-P energy: -17.207
bonds (distance) P-C4' energy: -19.484
flat angles C4'-P-C4' energy: -21.552
flat angles P-C4'-P energy: -12.794
tors. eta vs tors. theta energy: -17.779
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 98
Temperature: 0.964286
Total energy: -332.638501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.638501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.806708 (E_RNA)
where:
Base-Base interactions energy: -235.505
where: short stacking energy: -86.872
Base-Backbone interact. energy: 0.362
local terms energy: -97.663712
where:
bonds (distance) C4'-P energy: -22.261
bonds (distance) P-C4' energy: -21.682
flat angles C4'-P-C4' energy: -20.511
flat angles P-C4'-P energy: -13.347
tors. eta vs tors. theta energy: -19.863
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: 3, replica: 1
=====================================
Write number: 98
Temperature: 1.028571
Total energy: -289.064169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.064169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.067866 (E_RNA)
where:
Base-Base interactions energy: -210.096
where: short stacking energy: -77.184
Base-Backbone interact. energy: 2.003
local terms energy: -80.974531
where:
bonds (distance) C4'-P energy: -19.642
bonds (distance) P-C4' energy: -20.116
flat angles C4'-P-C4' energy: -11.015
flat angles P-C4'-P energy: -12.285
tors. eta vs tors. theta energy: -17.917
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: 6
=====================================
Write number: 98
Temperature: 1.092857
Total energy: -275.668857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.668857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.733272 (E_RNA)
where:
Base-Base interactions energy: -190.270
where: short stacking energy: -70.261
Base-Backbone interact. energy: 1.775
local terms energy: -87.238947
where:
bonds (distance) C4'-P energy: -16.968
bonds (distance) P-C4' energy: -21.016
flat angles C4'-P-C4' energy: -17.084
flat angles P-C4'-P energy: -14.222
tors. eta vs tors. theta energy: -17.948
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: 2
=====================================
Write number: 98
Temperature: 1.157143
Total energy: -216.148753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.148753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.118966 (E_RNA)
where:
Base-Base interactions energy: -156.346
where: short stacking energy: -59.811
Base-Backbone interact. energy: -0.900
local terms energy: -64.872891
where:
bonds (distance) C4'-P energy: -19.700
bonds (distance) P-C4' energy: -15.809
flat angles C4'-P-C4' energy: -15.438
flat angles P-C4'-P energy: -1.983
tors. eta vs tors. theta energy: -11.943
Dist. restrs. and SS energy: 5.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 98
Temperature: 1.221429
Total energy: -246.894341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.894341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.026651 (E_RNA)
where:
Base-Base interactions energy: -175.256
where: short stacking energy: -63.100
Base-Backbone interact. energy: -1.033
local terms energy: -70.737495
where:
bonds (distance) C4'-P energy: -13.265
bonds (distance) P-C4' energy: -17.121
flat angles C4'-P-C4' energy: -18.929
flat angles P-C4'-P energy: -13.934
tors. eta vs tors. theta energy: -7.488
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: 3
=====================================
Write number: 98
Temperature: 1.285714
Total energy: -203.793497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.793497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.354749 (E_RNA)
where:
Base-Base interactions energy: -144.660
where: short stacking energy: -41.321
Base-Backbone interact. energy: -0.143
local terms energy: -59.551826
where:
bonds (distance) C4'-P energy: -14.217
bonds (distance) P-C4' energy: -20.547
flat angles C4'-P-C4' energy: -9.556
flat angles P-C4'-P energy: -11.766
tors. eta vs tors. theta energy: -3.466
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -185.230543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.230543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.459029 (E_RNA)
where:
Base-Base interactions energy: -122.813
where: short stacking energy: -43.211
Base-Backbone interact. energy: -0.468
local terms energy: -68.177962
where:
bonds (distance) C4'-P energy: -16.747
bonds (distance) P-C4' energy: -19.819
flat angles C4'-P-C4' energy: -17.601
flat angles P-C4'-P energy: -8.434
tors. eta vs tors. theta energy: -5.578
Dist. restrs. and SS energy: 6.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -313.839334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.839334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.942564 (E_RNA)
where:
Base-Base interactions energy: -215.361
where: short stacking energy: -79.368
Base-Backbone interact. energy: -0.394
local terms energy: -98.188319
where:
bonds (distance) C4'-P energy: -19.673
bonds (distance) P-C4' energy: -22.517
flat angles C4'-P-C4' energy: -21.290
flat angles P-C4'-P energy: -16.683
tors. eta vs tors. theta energy: -18.026
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: 8
=====================================
Write number: 99
Temperature: 0.964286
Total energy: -324.336580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.336580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.349020 (E_RNA)
where:
Base-Base interactions energy: -244.397
where: short stacking energy: -90.604
Base-Backbone interact. energy: 3.537
local terms energy: -83.488852
where:
bonds (distance) C4'-P energy: -17.697
bonds (distance) P-C4' energy: -18.979
flat angles C4'-P-C4' energy: -17.339
flat angles P-C4'-P energy: -10.315
tors. eta vs tors. theta energy: -19.159
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: 1
=====================================
Write number: 99
Temperature: 1.028571
Total energy: -277.006697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.006697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.034922 (E_RNA)
where:
Base-Base interactions energy: -196.683
where: short stacking energy: -71.334
Base-Backbone interact. energy: 0.938
local terms energy: -81.290663
where:
bonds (distance) C4'-P energy: -16.146
bonds (distance) P-C4' energy: -21.740
flat angles C4'-P-C4' energy: -17.596
flat angles P-C4'-P energy: -14.088
tors. eta vs tors. theta energy: -11.720
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: 6
=====================================
Write number: 99
Temperature: 1.092857
Total energy: -280.643320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.643320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.910687 (E_RNA)
where:
Base-Base interactions energy: -199.913
where: short stacking energy: -73.463
Base-Backbone interact. energy: -1.104
local terms energy: -79.892866
where:
bonds (distance) C4'-P energy: -17.685
bonds (distance) P-C4' energy: -17.149
flat angles C4'-P-C4' energy: -15.123
flat angles P-C4'-P energy: -9.096
tors. eta vs tors. theta energy: -20.840
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: 99
Temperature: 1.157143
Total energy: -235.754074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.754074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.989190 (E_RNA)
where:
Base-Base interactions energy: -154.690
where: short stacking energy: -71.380
Base-Backbone interact. energy: -0.438
local terms energy: -89.861167
where:
bonds (distance) C4'-P energy: -23.111
bonds (distance) P-C4' energy: -18.361
flat angles C4'-P-C4' energy: -20.665
flat angles P-C4'-P energy: -11.085
tors. eta vs tors. theta energy: -16.640
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: 4
=====================================
Write number: 99
Temperature: 1.221429
Total energy: -238.725340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.725340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.991032 (E_RNA)
where:
Base-Base interactions energy: -182.114
where: short stacking energy: -64.784
Base-Backbone interact. energy: 0.418
local terms energy: -57.294739
where:
bonds (distance) C4'-P energy: -10.620
bonds (distance) P-C4' energy: -16.004
flat angles C4'-P-C4' energy: -14.155
flat angles P-C4'-P energy: -5.621
tors. eta vs tors. theta energy: -10.894
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: 7, replica: 3
=====================================
Write number: 99
Temperature: 1.285714
Total energy: -208.569315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.569315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.077318 (E_RNA)
where:
Base-Base interactions energy: -148.071
where: short stacking energy: -53.636
Base-Backbone interact. energy: -0.916
local terms energy: -65.089749
where:
bonds (distance) C4'-P energy: -16.900
bonds (distance) P-C4' energy: -17.502
flat angles C4'-P-C4' energy: -13.479
flat angles P-C4'-P energy: -11.398
tors. eta vs tors. theta energy: -5.811
Dist. restrs. and SS energy: 5.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -166.198176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.198176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.881409 (E_RNA)
where:
Base-Base interactions energy: -114.290
where: short stacking energy: -38.135
Base-Backbone interact. energy: 0.322
local terms energy: -58.914082
where:
bonds (distance) C4'-P energy: -13.429
bonds (distance) P-C4' energy: -19.859
flat angles C4'-P-C4' energy: -6.471
flat angles P-C4'-P energy: -9.976
tors. eta vs tors. theta energy: -9.178
Dist. restrs. and SS energy: 6.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -328.164464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.164464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.338211 (E_RNA)
where:
Base-Base interactions energy: -237.233
where: short stacking energy: -93.704
Base-Backbone interact. energy: 0.811
local terms energy: -91.915539
where:
bonds (distance) C4'-P energy: -21.948
bonds (distance) P-C4' energy: -17.287
flat angles C4'-P-C4' energy: -19.098
flat angles P-C4'-P energy: -12.519
tors. eta vs tors. theta energy: -21.064
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: 2, replica: 5
=====================================
Write number: 100
Temperature: 0.964286
Total energy: -314.534144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.534144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.658877 (E_RNA)
where:
Base-Base interactions energy: -226.798
where: short stacking energy: -85.401
Base-Backbone interact. energy: -0.314
local terms energy: -87.547143
where:
bonds (distance) C4'-P energy: -17.152
bonds (distance) P-C4' energy: -20.868
flat angles C4'-P-C4' energy: -19.632
flat angles P-C4'-P energy: -15.009
tors. eta vs tors. theta energy: -14.887
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: 3, replica: 6
=====================================
Write number: 100
Temperature: 1.028571
Total energy: -278.646965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.646965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.703225 (E_RNA)
where:
Base-Base interactions energy: -202.284
where: short stacking energy: -65.804
Base-Backbone interact. energy: 2.911
local terms energy: -79.330906
where:
bonds (distance) C4'-P energy: -16.027
bonds (distance) P-C4' energy: -18.514
flat angles C4'-P-C4' energy: -16.505
flat angles P-C4'-P energy: -12.087
tors. eta vs tors. theta energy: -16.197
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: 100
Temperature: 1.092857
Total energy: -295.618989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.618989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.628485 (E_RNA)
where:
Base-Base interactions energy: -209.504
where: short stacking energy: -79.838
Base-Backbone interact. energy: 2.056
local terms energy: -88.180752
where:
bonds (distance) C4'-P energy: -13.994
bonds (distance) P-C4' energy: -21.337
flat angles C4'-P-C4' energy: -19.057
flat angles P-C4'-P energy: -15.119
tors. eta vs tors. theta energy: -18.674
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: 100
Temperature: 1.157143
Total energy: -250.467759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.467759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.517256 (E_RNA)
where:
Base-Base interactions energy: -182.150
where: short stacking energy: -62.211
Base-Backbone interact. energy: -0.166
local terms energy: -68.201458
where:
bonds (distance) C4'-P energy: -16.432
bonds (distance) P-C4' energy: -15.632
flat angles C4'-P-C4' energy: -14.274
flat angles P-C4'-P energy: -13.894
tors. eta vs tors. theta energy: -7.970
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 100
Temperature: 1.221429
Total energy: -215.863305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.863305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.258849 (E_RNA)
where:
Base-Base interactions energy: -159.848
where: short stacking energy: -63.299
Base-Backbone interact. energy: 2.699
local terms energy: -65.109721
where:
bonds (distance) C4'-P energy: -13.916
bonds (distance) P-C4' energy: -16.715
flat angles C4'-P-C4' energy: -13.599
flat angles P-C4'-P energy: -10.528
tors. eta vs tors. theta energy: -10.351
Dist. restrs. and SS energy: 6.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 100
Temperature: 1.285714
Total energy: -214.608796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.608796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.721330 (E_RNA)
where:
Base-Base interactions energy: -148.529
where: short stacking energy: -50.528
Base-Backbone interact. energy: -0.593
local terms energy: -68.599281
where:
bonds (distance) C4'-P energy: -16.659
bonds (distance) P-C4' energy: -16.018
flat angles C4'-P-C4' energy: -19.155
flat angles P-C4'-P energy: -7.463
tors. eta vs tors. theta energy: -9.303
Dist. restrs. and SS energy: 3.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -165.399857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.399857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.080880 (E_RNA)
where:
Base-Base interactions energy: -132.955
where: short stacking energy: -56.772
Base-Backbone interact. energy: -0.669
local terms energy: -40.457113
where:
bonds (distance) C4'-P energy: 1.948
bonds (distance) P-C4' energy: -13.776
flat angles C4'-P-C4' energy: -12.051
flat angles P-C4'-P energy: -9.089
tors. eta vs tors. theta energy: -7.490
Dist. restrs. and SS energy: 8.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -348.229969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.229969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.306388 (E_RNA)
where:
Base-Base interactions energy: -251.949
where: short stacking energy: -104.905
Base-Backbone interact. energy: 1.006
local terms energy: -97.363761
where:
bonds (distance) C4'-P energy: -18.434
bonds (distance) P-C4' energy: -22.840
flat angles C4'-P-C4' energy: -18.766
flat angles P-C4'-P energy: -14.195
tors. eta vs tors. theta energy: -23.129
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: 101
Temperature: 0.964286
Total energy: -320.814370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.814370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.881602 (E_RNA)
where:
Base-Base interactions energy: -226.204
where: short stacking energy: -85.573
Base-Backbone interact. energy: -1.042
local terms energy: -93.635259
where:
bonds (distance) C4'-P energy: -16.551
bonds (distance) P-C4' energy: -18.757
flat angles C4'-P-C4' energy: -24.641
flat angles P-C4'-P energy: -11.640
tors. eta vs tors. theta energy: -22.046
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 101
Temperature: 1.028571
Total energy: -296.024398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.024398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.299755 (E_RNA)
where:
Base-Base interactions energy: -209.242
where: short stacking energy: -71.942
Base-Backbone interact. energy: -0.249
local terms energy: -86.808713
where:
bonds (distance) C4'-P energy: -21.338
bonds (distance) P-C4' energy: -20.242
flat angles C4'-P-C4' energy: -18.165
flat angles P-C4'-P energy: -11.330
tors. eta vs tors. theta energy: -15.733
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: 1
=====================================
Write number: 101
Temperature: 1.092857
Total energy: -291.443142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.443142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.500670 (E_RNA)
where:
Base-Base interactions energy: -200.580
where: short stacking energy: -75.141
Base-Backbone interact. energy: -0.633
local terms energy: -90.287575
where:
bonds (distance) C4'-P energy: -18.304
bonds (distance) P-C4' energy: -14.610
flat angles C4'-P-C4' energy: -23.159
flat angles P-C4'-P energy: -13.399
tors. eta vs tors. theta energy: -20.815
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: 4
=====================================
Write number: 101
Temperature: 1.157143
Total energy: -241.484205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.484205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.635182 (E_RNA)
where:
Base-Base interactions energy: -170.057
where: short stacking energy: -60.288
Base-Backbone interact. energy: 5.606
local terms energy: -77.184254
where:
bonds (distance) C4'-P energy: -17.304
bonds (distance) P-C4' energy: -17.116
flat angles C4'-P-C4' energy: -19.563
flat angles P-C4'-P energy: -13.160
tors. eta vs tors. theta energy: -10.041
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: 101
Temperature: 1.221429
Total energy: -203.323395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.323395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.429219 (E_RNA)
where:
Base-Base interactions energy: -151.944
where: short stacking energy: -58.537
Base-Backbone interact. energy: -0.067
local terms energy: -55.418471
where:
bonds (distance) C4'-P energy: -8.732
bonds (distance) P-C4' energy: -13.936
flat angles C4'-P-C4' energy: -13.722
flat angles P-C4'-P energy: -11.734
tors. eta vs tors. theta energy: -7.294
Dist. restrs. and SS energy: 4.106 (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: 3
=====================================
Write number: 101
Temperature: 1.285714
Total energy: -203.015460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.015460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.436156 (E_RNA)
where:
Base-Base interactions energy: -150.419
where: short stacking energy: -48.306
Base-Backbone interact. energy: -1.526
local terms energy: -55.491251
where:
bonds (distance) C4'-P energy: -15.350
bonds (distance) P-C4' energy: -14.673
flat angles C4'-P-C4' energy: -13.930
flat angles P-C4'-P energy: -6.410
tors. eta vs tors. theta energy: -5.128
Dist. restrs. and SS energy: 4.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -178.228330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.228330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.638338 (E_RNA)
where:
Base-Base interactions energy: -130.538
where: short stacking energy: -52.347
Base-Backbone interact. energy: -1.181
local terms energy: -59.918940
where:
bonds (distance) C4'-P energy: -14.894
bonds (distance) P-C4' energy: -13.762
flat angles C4'-P-C4' energy: -17.217
flat angles P-C4'-P energy: -10.505
tors. eta vs tors. theta energy: -3.541
Dist. restrs. and SS energy: 13.410 (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: 102
Temperature: 0.900000
Total energy: -335.632775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.632775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.884223 (E_RNA)
where:
Base-Base interactions energy: -233.663
where: short stacking energy: -91.898
Base-Backbone interact. energy: -0.595
local terms energy: -101.626208
where:
bonds (distance) C4'-P energy: -20.556
bonds (distance) P-C4' energy: -19.078
flat angles C4'-P-C4' energy: -21.851
flat angles P-C4'-P energy: -15.967
tors. eta vs tors. theta energy: -24.174
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 102
Temperature: 0.964286
Total energy: -326.814285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.814285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.892731 (E_RNA)
where:
Base-Base interactions energy: -242.091
where: short stacking energy: -96.705
Base-Backbone interact. energy: -1.275
local terms energy: -83.526732
where:
bonds (distance) C4'-P energy: -10.075
bonds (distance) P-C4' energy: -19.471
flat angles C4'-P-C4' energy: -21.484
flat angles P-C4'-P energy: -10.495
tors. eta vs tors. theta energy: -22.001
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: 6
=====================================
Write number: 102
Temperature: 1.028571
Total energy: -274.025012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.025012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.169536 (E_RNA)
where:
Base-Base interactions energy: -194.665
where: short stacking energy: -67.120
Base-Backbone interact. energy: 4.907
local terms energy: -84.411909
where:
bonds (distance) C4'-P energy: -15.637
bonds (distance) P-C4' energy: -20.787
flat angles C4'-P-C4' energy: -21.042
flat angles P-C4'-P energy: -11.214
tors. eta vs tors. theta energy: -15.732
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: 102
Temperature: 1.092857
Total energy: -308.326708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.326708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.394812 (E_RNA)
where:
Base-Base interactions energy: -223.199
where: short stacking energy: -94.953
Base-Backbone interact. energy: -0.174
local terms energy: -85.021909
where:
bonds (distance) C4'-P energy: -15.381
bonds (distance) P-C4' energy: -12.245
flat angles C4'-P-C4' energy: -21.618
flat angles P-C4'-P energy: -12.736
tors. eta vs tors. theta energy: -23.042
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: 4
=====================================
Write number: 102
Temperature: 1.157143
Total energy: -233.329704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.329704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.375295 (E_RNA)
where:
Base-Base interactions energy: -159.987
where: short stacking energy: -57.574
Base-Backbone interact. energy: -0.388
local terms energy: -73.000273
where:
bonds (distance) C4'-P energy: -18.631
bonds (distance) P-C4' energy: -18.831
flat angles C4'-P-C4' energy: -15.238
flat angles P-C4'-P energy: -11.499
tors. eta vs tors. theta energy: -8.800
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: 2
=====================================
Write number: 102
Temperature: 1.221429
Total energy: -213.352062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.352062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.119969 (E_RNA)
where:
Base-Base interactions energy: -144.411
where: short stacking energy: -50.810
Base-Backbone interact. energy: -0.717
local terms energy: -69.991620
where:
bonds (distance) C4'-P energy: -14.703
bonds (distance) P-C4' energy: -21.919
flat angles C4'-P-C4' energy: -17.490
flat angles P-C4'-P energy: -5.136
tors. eta vs tors. theta energy: -10.744
Dist. restrs. and SS energy: 1.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 102
Temperature: 1.285714
Total energy: -181.764409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.764409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.865139 (E_RNA)
where:
Base-Base interactions energy: -129.034
where: short stacking energy: -51.433
Base-Backbone interact. energy: -0.879
local terms energy: -64.951636
where:
bonds (distance) C4'-P energy: -18.554
bonds (distance) P-C4' energy: -19.989
flat angles C4'-P-C4' energy: -17.609
flat angles P-C4'-P energy: -3.027
tors. eta vs tors. theta energy: -5.772
Dist. restrs. and SS energy: 13.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 102
Temperature: 1.350000
Total energy: -181.000462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.000462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.973566 (E_RNA)
where:
Base-Base interactions energy: -124.988
where: short stacking energy: -42.751
Base-Backbone interact. energy: 0.703
local terms energy: -61.688610
where:
bonds (distance) C4'-P energy: -19.839
bonds (distance) P-C4' energy: -12.654
flat angles C4'-P-C4' energy: -10.966
flat angles P-C4'-P energy: -11.241
tors. eta vs tors. theta energy: -6.989
Dist. restrs. and SS energy: 4.973 (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: 5
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -337.273451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.273451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.480812 (E_RNA)
where:
Base-Base interactions energy: -238.676
where: short stacking energy: -95.082
Base-Backbone interact. energy: 1.010
local terms energy: -99.815242
where:
bonds (distance) C4'-P energy: -18.847
bonds (distance) P-C4' energy: -20.638
flat angles C4'-P-C4' energy: -24.007
flat angles P-C4'-P energy: -11.786
tors. eta vs tors. theta energy: -24.537
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 103
Temperature: 0.964286
Total energy: -322.995697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.995697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.087214 (E_RNA)
where:
Base-Base interactions energy: -237.301
where: short stacking energy: -91.831
Base-Backbone interact. energy: 0.523
local terms energy: -86.309547
where:
bonds (distance) C4'-P energy: -14.305
bonds (distance) P-C4' energy: -19.142
flat angles C4'-P-C4' energy: -18.259
flat angles P-C4'-P energy: -11.688
tors. eta vs tors. theta energy: -22.916
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 103
Temperature: 1.028571
Total energy: -275.075969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.075969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.140381 (E_RNA)
where:
Base-Base interactions energy: -198.018
where: short stacking energy: -72.032
Base-Backbone interact. energy: 0.497
local terms energy: -77.619550
where:
bonds (distance) C4'-P energy: -15.672
bonds (distance) P-C4' energy: -15.075
flat angles C4'-P-C4' energy: -21.340
flat angles P-C4'-P energy: -12.649
tors. eta vs tors. theta energy: -12.884
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: 103
Temperature: 1.092857
Total energy: -304.304275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.304275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.534824 (E_RNA)
where:
Base-Base interactions energy: -218.105
where: short stacking energy: -92.152
Base-Backbone interact. energy: 1.076
local terms energy: -87.505535
where:
bonds (distance) C4'-P energy: -16.346
bonds (distance) P-C4' energy: -19.194
flat angles C4'-P-C4' energy: -16.449
flat angles P-C4'-P energy: -11.828
tors. eta vs tors. theta energy: -23.689
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: 5, replica: 4
=====================================
Write number: 103
Temperature: 1.157143
Total energy: -238.447565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.447565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.698805 (E_RNA)
where:
Base-Base interactions energy: -173.764
where: short stacking energy: -61.623
Base-Backbone interact. energy: -0.236
local terms energy: -64.698813
where:
bonds (distance) C4'-P energy: -20.907
bonds (distance) P-C4' energy: -12.164
flat angles C4'-P-C4' energy: -15.441
flat angles P-C4'-P energy: -10.326
tors. eta vs tors. theta energy: -5.861
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 103
Temperature: 1.221429
Total energy: -216.644787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.644787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.260767 (E_RNA)
where:
Base-Base interactions energy: -147.655
where: short stacking energy: -56.791
Base-Backbone interact. energy: -0.232
local terms energy: -72.374222
where:
bonds (distance) C4'-P energy: -13.381
bonds (distance) P-C4' energy: -21.629
flat angles C4'-P-C4' energy: -19.966
flat angles P-C4'-P energy: -6.433
tors. eta vs tors. theta energy: -10.966
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: 7, replica: 7
=====================================
Write number: 103
Temperature: 1.285714
Total energy: -184.229430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.229430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.777324 (E_RNA)
where:
Base-Base interactions energy: -128.226
where: short stacking energy: -60.834
Base-Backbone interact. energy: -0.633
local terms energy: -64.918111
where:
bonds (distance) C4'-P energy: -13.577
bonds (distance) P-C4' energy: -10.913
flat angles C4'-P-C4' energy: -15.813
flat angles P-C4'-P energy: -11.106
tors. eta vs tors. theta energy: -13.509
Dist. restrs. and SS energy: 9.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -197.813887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.813887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.806001 (E_RNA)
where:
Base-Base interactions energy: -132.525
where: short stacking energy: -45.410
Base-Backbone interact. energy: 0.109
local terms energy: -71.389558
where:
bonds (distance) C4'-P energy: -16.234
bonds (distance) P-C4' energy: -13.738
flat angles C4'-P-C4' energy: -18.061
flat angles P-C4'-P energy: -14.343
tors. eta vs tors. theta energy: -9.014
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: 1, replica: 5
=====================================
Write number: 104
Temperature: 0.900000
Total energy: -336.255389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.255389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.255389 (E_RNA)
where:
Base-Base interactions energy: -240.721
where: short stacking energy: -97.004
Base-Backbone interact. energy: -0.250
local terms energy: -95.284906
where:
bonds (distance) C4'-P energy: -19.782
bonds (distance) P-C4' energy: -17.462
flat angles C4'-P-C4' energy: -21.346
flat angles P-C4'-P energy: -13.002
tors. eta vs tors. theta energy: -23.693
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: 2, replica: 8
=====================================
Write number: 104
Temperature: 0.964286
Total energy: -315.623694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.623694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.648771 (E_RNA)
where:
Base-Base interactions energy: -224.637
where: short stacking energy: -84.601
Base-Backbone interact. energy: -0.657
local terms energy: -90.354433
where:
bonds (distance) C4'-P energy: -18.255
bonds (distance) P-C4' energy: -21.204
flat angles C4'-P-C4' energy: -21.851
flat angles P-C4'-P energy: -10.242
tors. eta vs tors. theta energy: -18.803
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: 104
Temperature: 1.028571
Total energy: -298.828264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.828264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.905968 (E_RNA)
where:
Base-Base interactions energy: -206.902
where: short stacking energy: -73.895
Base-Backbone interact. energy: 0.371
local terms energy: -92.374611
where:
bonds (distance) C4'-P energy: -14.120
bonds (distance) P-C4' energy: -23.451
flat angles C4'-P-C4' energy: -19.554
flat angles P-C4'-P energy: -12.680
tors. eta vs tors. theta energy: -22.569
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: 4, replica: 6
=====================================
Write number: 104
Temperature: 1.092857
Total energy: -276.440807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.440807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.532144 (E_RNA)
where:
Base-Base interactions energy: -196.265
where: short stacking energy: -75.852
Base-Backbone interact. energy: 0.212
local terms energy: -80.479255
where:
bonds (distance) C4'-P energy: -16.616
bonds (distance) P-C4' energy: -16.722
flat angles C4'-P-C4' energy: -17.431
flat angles P-C4'-P energy: -13.018
tors. eta vs tors. theta energy: -16.692
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: 4
=====================================
Write number: 104
Temperature: 1.157143
Total energy: -235.952848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.952848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.612089 (E_RNA)
where:
Base-Base interactions energy: -166.735
where: short stacking energy: -62.191
Base-Backbone interact. energy: 0.457
local terms energy: -73.334916
where:
bonds (distance) C4'-P energy: -14.670
bonds (distance) P-C4' energy: -18.539
flat angles C4'-P-C4' energy: -17.735
flat angles P-C4'-P energy: -13.483
tors. eta vs tors. theta energy: -8.908
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: 2
=====================================
Write number: 104
Temperature: 1.221429
Total energy: -211.876013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.876013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.632745 (E_RNA)
where:
Base-Base interactions energy: -141.902
where: short stacking energy: -57.241
Base-Backbone interact. energy: -0.326
local terms energy: -73.405615
where:
bonds (distance) C4'-P energy: -11.849
bonds (distance) P-C4' energy: -17.395
flat angles C4'-P-C4' energy: -18.400
flat angles P-C4'-P energy: -11.253
tors. eta vs tors. theta energy: -14.509
Dist. restrs. and SS energy: 3.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 104
Temperature: 1.285714
Total energy: -204.115904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.115904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.358391 (E_RNA)
where:
Base-Base interactions energy: -144.490
where: short stacking energy: -51.848
Base-Backbone interact. energy: -0.434
local terms energy: -60.433932
where:
bonds (distance) C4'-P energy: -12.128
bonds (distance) P-C4' energy: -16.552
flat angles C4'-P-C4' energy: -10.481
flat angles P-C4'-P energy: -9.959
tors. eta vs tors. theta energy: -11.314
Dist. restrs. and SS energy: 1.242 (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: 7
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -171.729226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.729226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.750219 (E_RNA)
where:
Base-Base interactions energy: -124.247
where: short stacking energy: -49.868
Base-Backbone interact. energy: -0.282
local terms energy: -51.221950
where:
bonds (distance) C4'-P energy: -15.397
bonds (distance) P-C4' energy: -17.138
flat angles C4'-P-C4' energy: -9.589
flat angles P-C4'-P energy: -6.118
tors. eta vs tors. theta energy: -2.979
Dist. restrs. and SS energy: 4.021 (S_DIST_RNA)
chem. 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: -333.412549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.412549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.463711 (E_RNA)
where:
Base-Base interactions energy: -241.729
where: short stacking energy: -96.516
Base-Backbone interact. energy: -0.227
local terms energy: -91.508087
where:
bonds (distance) C4'-P energy: -14.124
bonds (distance) P-C4' energy: -20.189
flat angles C4'-P-C4' energy: -22.372
flat angles P-C4'-P energy: -12.845
tors. eta vs tors. theta energy: -21.978
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: 105
Temperature: 0.964286
Total energy: -315.042451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.042451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.116449 (E_RNA)
where:
Base-Base interactions energy: -222.294
where: short stacking energy: -98.909
Base-Backbone interact. energy: 0.023
local terms energy: -92.845289
where:
bonds (distance) C4'-P energy: -18.367
bonds (distance) P-C4' energy: -17.731
flat angles C4'-P-C4' energy: -20.855
flat angles P-C4'-P energy: -13.260
tors. eta vs tors. theta energy: -22.633
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: 105
Temperature: 1.028571
Total energy: -315.408345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.408345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.706929 (E_RNA)
where:
Base-Base interactions energy: -222.451
where: short stacking energy: -82.982
Base-Backbone interact. energy: -0.937
local terms energy: -92.318971
where:
bonds (distance) C4'-P energy: -23.498
bonds (distance) P-C4' energy: -16.663
flat angles C4'-P-C4' energy: -18.964
flat angles P-C4'-P energy: -14.698
tors. eta vs tors. theta energy: -18.496
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: 6
=====================================
Write number: 105
Temperature: 1.092857
Total energy: -274.337056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.337056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.434898 (E_RNA)
where:
Base-Base interactions energy: -202.808
where: short stacking energy: -67.755
Base-Backbone interact. energy: 3.629
local terms energy: -75.256164
where:
bonds (distance) C4'-P energy: -18.822
bonds (distance) P-C4' energy: -18.453
flat angles C4'-P-C4' energy: -14.635
flat angles P-C4'-P energy: -11.297
tors. eta vs tors. theta energy: -12.050
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: 105
Temperature: 1.157143
Total energy: -231.707584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.707584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.448162 (E_RNA)
where:
Base-Base interactions energy: -156.426
where: short stacking energy: -49.930
Base-Backbone interact. energy: -1.559
local terms energy: -74.462599
where:
bonds (distance) C4'-P energy: -17.484
bonds (distance) P-C4' energy: -19.242
flat angles C4'-P-C4' energy: -15.450
flat angles P-C4'-P energy: -13.939
tors. eta vs tors. theta energy: -8.348
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 105
Temperature: 1.221429
Total energy: -224.434124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.434124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.498453 (E_RNA)
where:
Base-Base interactions energy: -158.646
where: short stacking energy: -62.007
Base-Backbone interact. energy: -1.052
local terms energy: -65.800192
where:
bonds (distance) C4'-P energy: -16.264
bonds (distance) P-C4' energy: -15.455
flat angles C4'-P-C4' energy: -14.574
flat angles P-C4'-P energy: -11.702
tors. eta vs tors. theta energy: -7.806
Dist. restrs. and SS energy: 1.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 105
Temperature: 1.285714
Total energy: -238.474490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.474490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.800457 (E_RNA)
where:
Base-Base interactions energy: -168.921
where: short stacking energy: -65.952
Base-Backbone interact. energy: -0.681
local terms energy: -76.198772
where:
bonds (distance) C4'-P energy: -13.391
bonds (distance) P-C4' energy: -14.947
flat angles C4'-P-C4' energy: -18.669
flat angles P-C4'-P energy: -12.995
tors. eta vs tors. theta energy: -16.197
Dist. restrs. and SS energy: 7.326 (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: 7
=====================================
Write number: 105
Temperature: 1.350000
Total energy: -169.431484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.431484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.207975 (E_RNA)
where:
Base-Base interactions energy: -118.784
where: short stacking energy: -40.620
Base-Backbone interact. energy: -0.341
local terms energy: -58.082839
where:
bonds (distance) C4'-P energy: -12.593
bonds (distance) P-C4' energy: -18.261
flat angles C4'-P-C4' energy: -13.572
flat angles P-C4'-P energy: -10.569
tors. eta vs tors. theta energy: -3.088
Dist. restrs. and SS energy: 7.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 106
Temperature: 0.900000
Total energy: -327.238667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.238667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.553672 (E_RNA)
where:
Base-Base interactions energy: -231.853
where: short stacking energy: -98.778
Base-Backbone interact. energy: 1.879
local terms energy: -97.580196
where:
bonds (distance) C4'-P energy: -20.321
bonds (distance) P-C4' energy: -17.444
flat angles C4'-P-C4' energy: -23.560
flat angles P-C4'-P energy: -14.181
tors. eta vs tors. theta energy: -22.074
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 106
Temperature: 0.964286
Total energy: -317.394103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.394103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.596548 (E_RNA)
where:
Base-Base interactions energy: -221.499
where: short stacking energy: -85.979
Base-Backbone interact. energy: -0.240
local terms energy: -95.857566
where:
bonds (distance) C4'-P energy: -19.571
bonds (distance) P-C4' energy: -20.626
flat angles C4'-P-C4' energy: -20.683
flat angles P-C4'-P energy: -11.249
tors. eta vs tors. theta energy: -23.728
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 106
Temperature: 1.028571
Total energy: -312.119399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.119399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.186368 (E_RNA)
where:
Base-Base interactions energy: -221.831
where: short stacking energy: -83.401
Base-Backbone interact. energy: -0.256
local terms energy: -90.099066
where:
bonds (distance) C4'-P energy: -15.148
bonds (distance) P-C4' energy: -18.001
flat angles C4'-P-C4' energy: -22.236
flat angles P-C4'-P energy: -12.787
tors. eta vs tors. theta energy: -21.927
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: 6
=====================================
Write number: 106
Temperature: 1.092857
Total energy: -266.588646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.588646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.776632 (E_RNA)
where:
Base-Base interactions energy: -182.630
where: short stacking energy: -60.529
Base-Backbone interact. energy: -1.051
local terms energy: -83.095839
where:
bonds (distance) C4'-P energy: -18.395
bonds (distance) P-C4' energy: -18.689
flat angles C4'-P-C4' energy: -21.423
flat angles P-C4'-P energy: -10.962
tors. eta vs tors. theta energy: -13.627
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 106
Temperature: 1.157143
Total energy: -219.802539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.802539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.331880 (E_RNA)
where:
Base-Base interactions energy: -148.590
where: short stacking energy: -45.778
Base-Backbone interact. energy: -0.642
local terms energy: -73.099880
where:
bonds (distance) C4'-P energy: -21.471
bonds (distance) P-C4' energy: -22.789
flat angles C4'-P-C4' energy: -15.586
flat angles P-C4'-P energy: -9.988
tors. eta vs tors. theta energy: -3.267
Dist. restrs. and SS energy: 2.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 106
Temperature: 1.221429
Total energy: -223.334940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.334940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.414369 (E_RNA)
where:
Base-Base interactions energy: -153.062
where: short stacking energy: -49.642
Base-Backbone interact. energy: -0.846
local terms energy: -70.506744
where:
bonds (distance) C4'-P energy: -18.450
bonds (distance) P-C4' energy: -13.331
flat angles C4'-P-C4' energy: -17.557
flat angles P-C4'-P energy: -13.673
tors. eta vs tors. theta energy: -7.497
Dist. restrs. and SS energy: 1.079 (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: 2
=====================================
Write number: 106
Temperature: 1.285714
Total energy: -240.219474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.219474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.324905 (E_RNA)
where:
Base-Base interactions energy: -172.756
where: short stacking energy: -65.527
Base-Backbone interact. energy: 0.896
local terms energy: -76.464470
where:
bonds (distance) C4'-P energy: -16.038
bonds (distance) P-C4' energy: -17.548
flat angles C4'-P-C4' energy: -17.056
flat angles P-C4'-P energy: -10.588
tors. eta vs tors. theta energy: -15.234
Dist. restrs. and SS energy: 8.105 (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: 7
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -155.244751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.244751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.171425 (E_RNA)
where:
Base-Base interactions energy: -110.135
where: short stacking energy: -38.688
Base-Backbone interact. energy: 0.476
local terms energy: -59.511726
where:
bonds (distance) C4'-P energy: -12.990
bonds (distance) P-C4' energy: -16.636
flat angles C4'-P-C4' energy: -18.812
flat angles P-C4'-P energy: -7.553
tors. eta vs tors. theta energy: -3.521
Dist. restrs. and SS energy: 13.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -324.221045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.221045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.304670 (E_RNA)
where:
Base-Base interactions energy: -230.368
where: short stacking energy: -88.315
Base-Backbone interact. energy: -0.244
local terms energy: -93.692821
where:
bonds (distance) C4'-P energy: -21.073
bonds (distance) P-C4' energy: -21.161
flat angles C4'-P-C4' energy: -19.943
flat angles P-C4'-P energy: -8.904
tors. eta vs tors. theta energy: -22.612
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: 107
Temperature: 0.964286
Total energy: -313.867403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.867403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.041984 (E_RNA)
where:
Base-Base interactions energy: -227.804
where: short stacking energy: -84.913
Base-Backbone interact. energy: -0.756
local terms energy: -85.481928
where:
bonds (distance) C4'-P energy: -14.180
bonds (distance) P-C4' energy: -15.986
flat angles C4'-P-C4' energy: -23.446
flat angles P-C4'-P energy: -15.249
tors. eta vs tors. theta energy: -16.621
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: 5
=====================================
Write number: 107
Temperature: 1.028571
Total energy: -318.869227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.869227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.928692 (E_RNA)
where:
Base-Base interactions energy: -227.011
where: short stacking energy: -91.373
Base-Backbone interact. energy: -0.342
local terms energy: -91.575985
where:
bonds (distance) C4'-P energy: -17.298
bonds (distance) P-C4' energy: -19.179
flat angles C4'-P-C4' energy: -20.662
flat angles P-C4'-P energy: -9.901
tors. eta vs tors. theta energy: -24.536
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: 107
Temperature: 1.092857
Total energy: -234.119542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.119542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.866432 (E_RNA)
where:
Base-Base interactions energy: -163.889
where: short stacking energy: -56.821
Base-Backbone interact. energy: -0.535
local terms energy: -70.442722
where:
bonds (distance) C4'-P energy: -19.918
bonds (distance) P-C4' energy: -19.716
flat angles C4'-P-C4' energy: -9.830
flat angles P-C4'-P energy: -10.753
tors. eta vs tors. theta energy: -10.226
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 107
Temperature: 1.157143
Total energy: -260.796218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.796218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.922634 (E_RNA)
where:
Base-Base interactions energy: -183.295
where: short stacking energy: -56.355
Base-Backbone interact. energy: -1.764
local terms energy: -75.864153
where:
bonds (distance) C4'-P energy: -11.017
bonds (distance) P-C4' energy: -16.724
flat angles C4'-P-C4' energy: -19.928
flat angles P-C4'-P energy: -13.651
tors. eta vs tors. theta energy: -14.544
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: 6, replica: 2
=====================================
Write number: 107
Temperature: 1.221429
Total energy: -225.624819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.624819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.636815 (E_RNA)
where:
Base-Base interactions energy: -167.599
where: short stacking energy: -65.858
Base-Backbone interact. energy: -0.228
local terms energy: -65.810556
where:
bonds (distance) C4'-P energy: -13.117
bonds (distance) P-C4' energy: -19.646
flat angles C4'-P-C4' energy: -16.871
flat angles P-C4'-P energy: -2.616
tors. eta vs tors. theta energy: -13.561
Dist. restrs. and SS energy: 8.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 107
Temperature: 1.285714
Total energy: -224.949763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.949763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.179033 (E_RNA)
where:
Base-Base interactions energy: -163.923
where: short stacking energy: -63.439
Base-Backbone interact. energy: -0.288
local terms energy: -60.967379
where:
bonds (distance) C4'-P energy: -13.921
bonds (distance) P-C4' energy: -15.614
flat angles C4'-P-C4' energy: -5.095
flat angles P-C4'-P energy: -15.022
tors. eta vs tors. theta energy: -11.316
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: 8, replica: 7
=====================================
Write number: 107
Temperature: 1.350000
Total energy: -141.509047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.509047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.456336 (E_RNA)
where:
Base-Base interactions energy: -101.601
where: short stacking energy: -35.468
Base-Backbone interact. energy: -2.225
local terms energy: -50.629785
where:
bonds (distance) C4'-P energy: -19.256
bonds (distance) P-C4' energy: -15.237
flat angles C4'-P-C4' energy: -6.587
flat angles P-C4'-P energy: -12.266
tors. eta vs tors. theta energy: 2.716
Dist. restrs. and SS energy: 12.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 108
Temperature: 0.900000
Total energy: -322.248353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.248353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.631574 (E_RNA)
where:
Base-Base interactions energy: -230.344
where: short stacking energy: -94.547
Base-Backbone interact. energy: -0.027
local terms energy: -92.260717
where:
bonds (distance) C4'-P energy: -16.193
bonds (distance) P-C4' energy: -18.629
flat angles C4'-P-C4' energy: -20.705
flat angles P-C4'-P energy: -13.539
tors. eta vs tors. theta energy: -23.195
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 108
Temperature: 0.964286
Total energy: -318.399185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.399185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.621731 (E_RNA)
where:
Base-Base interactions energy: -234.806
where: short stacking energy: -82.069
Base-Backbone interact. energy: -0.415
local terms energy: -83.401383
where:
bonds (distance) C4'-P energy: -16.682
bonds (distance) P-C4' energy: -17.859
flat angles C4'-P-C4' energy: -17.742
flat angles P-C4'-P energy: -14.801
tors. eta vs tors. theta energy: -16.318
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: 5
=====================================
Write number: 108
Temperature: 1.028571
Total energy: -307.618576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.618576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.091013 (E_RNA)
where:
Base-Base interactions energy: -230.200
where: short stacking energy: -85.562
Base-Backbone interact. energy: 0.432
local terms energy: -78.323046
where:
bonds (distance) C4'-P energy: -13.816
bonds (distance) P-C4' energy: -20.849
flat angles C4'-P-C4' energy: -17.358
flat angles P-C4'-P energy: -6.062
tors. eta vs tors. theta energy: -20.238
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 108
Temperature: 1.092857
Total energy: -244.470816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.470816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.148144 (E_RNA)
where:
Base-Base interactions energy: -168.715
where: short stacking energy: -63.267
Base-Backbone interact. energy: -0.229
local terms energy: -76.204577
where:
bonds (distance) C4'-P energy: -12.032
bonds (distance) P-C4' energy: -17.862
flat angles C4'-P-C4' energy: -18.359
flat angles P-C4'-P energy: -14.731
tors. eta vs tors. theta energy: -13.221
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 108
Temperature: 1.157143
Total energy: -264.294624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.294624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.803549 (E_RNA)
where:
Base-Base interactions energy: -191.485
where: short stacking energy: -70.093
Base-Backbone interact. energy: -0.388
local terms energy: -72.929920
where:
bonds (distance) C4'-P energy: -20.102
bonds (distance) P-C4' energy: -14.220
flat angles C4'-P-C4' energy: -14.149
flat angles P-C4'-P energy: -10.046
tors. eta vs tors. theta energy: -14.414
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 108
Temperature: 1.221429
Total energy: -207.280780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.280780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.126548 (E_RNA)
where:
Base-Base interactions energy: -154.447
where: short stacking energy: -53.277
Base-Backbone interact. energy: -0.626
local terms energy: -55.053575
where:
bonds (distance) C4'-P energy: -11.425
bonds (distance) P-C4' energy: -19.297
flat angles C4'-P-C4' energy: -16.867
flat angles P-C4'-P energy: -2.645
tors. eta vs tors. theta energy: -4.819
Dist. restrs. and SS energy: 2.846 (S_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: 108
Temperature: 1.285714
Total energy: -239.999919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.999919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.488060 (E_RNA)
where:
Base-Base interactions energy: -158.702
where: short stacking energy: -61.029
Base-Backbone interact. energy: -0.496
local terms energy: -81.290465
where:
bonds (distance) C4'-P energy: -18.346
bonds (distance) P-C4' energy: -20.968
flat angles C4'-P-C4' energy: -19.302
flat angles P-C4'-P energy: -13.364
tors. eta vs tors. theta energy: -9.311
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 108
Temperature: 1.350000
Total energy: -182.105959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.105959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.892546 (E_RNA)
where:
Base-Base interactions energy: -129.351
where: short stacking energy: -42.485
Base-Backbone interact. energy: -1.605
local terms energy: -59.936187
where:
bonds (distance) C4'-P energy: -17.367
bonds (distance) P-C4' energy: -14.223
flat angles C4'-P-C4' energy: -10.862
flat angles P-C4'-P energy: -6.951
tors. eta vs tors. theta energy: -10.533
Dist. restrs. and SS energy: 8.787 (S_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: 109
Temperature: 0.900000
Total energy: -336.688287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.688287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.738865 (E_RNA)
where:
Base-Base interactions energy: -236.520
where: short stacking energy: -98.497
Base-Backbone interact. energy: -0.302
local terms energy: -99.916979
where:
bonds (distance) C4'-P energy: -15.613
bonds (distance) P-C4' energy: -22.474
flat angles C4'-P-C4' energy: -23.337
flat angles P-C4'-P energy: -14.854
tors. eta vs tors. theta energy: -23.638
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: 109
Temperature: 0.964286
Total energy: -310.751519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.751519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.013899 (E_RNA)
where:
Base-Base interactions energy: -218.921
where: short stacking energy: -79.790
Base-Backbone interact. energy: -1.106
local terms energy: -90.986539
where:
bonds (distance) C4'-P energy: -14.815
bonds (distance) P-C4' energy: -19.964
flat angles C4'-P-C4' energy: -20.666
flat angles P-C4'-P energy: -13.783
tors. eta vs tors. theta energy: -21.759
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 109
Temperature: 1.028571
Total energy: -300.515787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.515787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.584155 (E_RNA)
where:
Base-Base interactions energy: -219.541
where: short stacking energy: -84.620
Base-Backbone interact. energy: -1.944
local terms energy: -79.098465
where:
bonds (distance) C4'-P energy: -14.639
bonds (distance) P-C4' energy: -16.798
flat angles C4'-P-C4' energy: -19.724
flat angles P-C4'-P energy: -7.883
tors. eta vs tors. theta energy: -20.056
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: 6
=====================================
Write number: 109
Temperature: 1.092857
Total energy: -262.481902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.481902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.575903 (E_RNA)
where:
Base-Base interactions energy: -195.819
where: short stacking energy: -68.597
Base-Backbone interact. energy: -0.065
local terms energy: -66.691532
where:
bonds (distance) C4'-P energy: -10.132
bonds (distance) P-C4' energy: -21.639
flat angles C4'-P-C4' energy: -12.142
flat angles P-C4'-P energy: -13.037
tors. eta vs tors. theta energy: -9.741
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: 3
=====================================
Write number: 109
Temperature: 1.157143
Total energy: -221.619958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.619958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.023606 (E_RNA)
where:
Base-Base interactions energy: -156.265
where: short stacking energy: -55.466
Base-Backbone interact. energy: -1.089
local terms energy: -64.670064
where:
bonds (distance) C4'-P energy: -17.968
bonds (distance) P-C4' energy: -15.387
flat angles C4'-P-C4' energy: -13.975
flat angles P-C4'-P energy: -13.318
tors. eta vs tors. theta energy: -4.023
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 109
Temperature: 1.221429
Total energy: -227.592941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.592941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.969965 (E_RNA)
where:
Base-Base interactions energy: -147.359
where: short stacking energy: -44.828
Base-Backbone interact. energy: -0.847
local terms energy: -79.763976
where:
bonds (distance) C4'-P energy: -19.004
bonds (distance) P-C4' energy: -21.025
flat angles C4'-P-C4' energy: -13.962
flat angles P-C4'-P energy: -16.575
tors. eta vs tors. theta energy: -9.198
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 109
Temperature: 1.285714
Total energy: -209.508452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.508452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.211748 (E_RNA)
where:
Base-Base interactions energy: -140.317
where: short stacking energy: -61.468
Base-Backbone interact. energy: 0.380
local terms energy: -73.274399
where:
bonds (distance) C4'-P energy: -14.894
bonds (distance) P-C4' energy: -15.537
flat angles C4'-P-C4' energy: -19.134
flat angles P-C4'-P energy: -10.311
tors. eta vs tors. theta energy: -13.399
Dist. restrs. and SS energy: 3.703 (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: 7
=====================================
Write number: 109
Temperature: 1.350000
Total energy: -167.674213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.674213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.863744 (E_RNA)
where:
Base-Base interactions energy: -124.840
where: short stacking energy: -41.014
Base-Backbone interact. energy: 1.517
local terms energy: -53.540211
where:
bonds (distance) C4'-P energy: -14.569
bonds (distance) P-C4' energy: -11.097
flat angles C4'-P-C4' energy: -8.157
flat angles P-C4'-P energy: -10.957
tors. eta vs tors. theta energy: -8.761
Dist. restrs. and SS energy: 9.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -333.688845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.688845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.742624 (E_RNA)
where:
Base-Base interactions energy: -244.234
where: short stacking energy: -90.171
Base-Backbone interact. energy: -0.516
local terms energy: -88.992327
where:
bonds (distance) C4'-P energy: -13.787
bonds (distance) P-C4' energy: -20.428
flat angles C4'-P-C4' energy: -19.974
flat angles P-C4'-P energy: -11.931
tors. eta vs tors. theta energy: -22.872
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: 1
=====================================
Write number: 110
Temperature: 0.964286
Total energy: -310.080746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.080746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.297467 (E_RNA)
where:
Base-Base interactions energy: -214.520
where: short stacking energy: -80.560
Base-Backbone interact. energy: -0.104
local terms energy: -95.673397
where:
bonds (distance) C4'-P energy: -16.604
bonds (distance) P-C4' energy: -20.767
flat angles C4'-P-C4' energy: -19.138
flat angles P-C4'-P energy: -17.426
tors. eta vs tors. theta energy: -21.738
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 110
Temperature: 1.028571
Total energy: -324.375453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.375453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.409279 (E_RNA)
where:
Base-Base interactions energy: -230.879
where: short stacking energy: -91.942
Base-Backbone interact. energy: -1.541
local terms energy: -91.988967
where:
bonds (distance) C4'-P energy: -21.249
bonds (distance) P-C4' energy: -15.493
flat angles C4'-P-C4' energy: -20.525
flat angles P-C4'-P energy: -13.713
tors. eta vs tors. theta energy: -21.010
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: 6
=====================================
Write number: 110
Temperature: 1.092857
Total energy: -278.260088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.260088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.260088 (E_RNA)
where:
Base-Base interactions energy: -201.209
where: short stacking energy: -71.683
Base-Backbone interact. energy: -0.366
local terms energy: -76.684749
where:
bonds (distance) C4'-P energy: -15.650
bonds (distance) P-C4' energy: -20.883
flat angles C4'-P-C4' energy: -21.292
flat angles P-C4'-P energy: -5.771
tors. eta vs tors. theta energy: -13.088
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: 110
Temperature: 1.157143
Total energy: -241.034966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.034966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.004399 (E_RNA)
where:
Base-Base interactions energy: -170.499
where: short stacking energy: -68.411
Base-Backbone interact. energy: 0.296
local terms energy: -71.800737
where:
bonds (distance) C4'-P energy: -16.160
bonds (distance) P-C4' energy: -17.710
flat angles C4'-P-C4' energy: -13.643
flat angles P-C4'-P energy: -13.955
tors. eta vs tors. theta energy: -10.332
Dist. restrs. and SS energy: 0.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 110
Temperature: 1.221429
Total energy: -233.323564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.323564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.214232 (E_RNA)
where:
Base-Base interactions energy: -159.821
where: short stacking energy: -56.029
Base-Backbone interact. energy: -0.246
local terms energy: -74.147662
where:
bonds (distance) C4'-P energy: -18.449
bonds (distance) P-C4' energy: -18.933
flat angles C4'-P-C4' energy: -11.479
flat angles P-C4'-P energy: -14.620
tors. eta vs tors. theta energy: -10.667
Dist. restrs. and SS energy: 0.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 110
Temperature: 1.285714
Total energy: -219.770280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.770280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.132493 (E_RNA)
where:
Base-Base interactions energy: -153.621
where: short stacking energy: -64.664
Base-Backbone interact. energy: -0.675
local terms energy: -70.836222
where:
bonds (distance) C4'-P energy: -15.306
bonds (distance) P-C4' energy: -17.786
flat angles C4'-P-C4' energy: -14.711
flat angles P-C4'-P energy: -5.156
tors. eta vs tors. theta energy: -17.878
Dist. restrs. and SS energy: 5.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 110
Temperature: 1.350000
Total energy: -195.015571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.015571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.869836 (E_RNA)
where:
Base-Base interactions energy: -145.225
where: short stacking energy: -59.170
Base-Backbone interact. energy: -1.261
local terms energy: -60.383347
where:
bonds (distance) C4'-P energy: -14.991
bonds (distance) P-C4' energy: -21.375
flat angles C4'-P-C4' energy: -3.969
flat angles P-C4'-P energy: -8.410
tors. eta vs tors. theta energy: -11.637
Dist. restrs. and SS energy: 11.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 111
Temperature: 0.900000
Total energy: -328.198784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.198784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.240199 (E_RNA)
where:
Base-Base interactions energy: -231.246
where: short stacking energy: -93.097
Base-Backbone interact. energy: 0.824
local terms energy: -97.818653
where:
bonds (distance) C4'-P energy: -15.641
bonds (distance) P-C4' energy: -20.321
flat angles C4'-P-C4' energy: -23.492
flat angles P-C4'-P energy: -14.413
tors. eta vs tors. theta energy: -23.951
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: 8
=====================================
Write number: 111
Temperature: 0.964286
Total energy: -329.076547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.076547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.085026 (E_RNA)
where:
Base-Base interactions energy: -244.318
where: short stacking energy: -101.547
Base-Backbone interact. energy: -1.143
local terms energy: -83.623994
where:
bonds (distance) C4'-P energy: -14.714
bonds (distance) P-C4' energy: -13.975
flat angles C4'-P-C4' energy: -20.794
flat angles P-C4'-P energy: -12.944
tors. eta vs tors. theta energy: -21.197
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: 3, replica: 1
=====================================
Write number: 111
Temperature: 1.028571
Total energy: -307.095663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.095663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.159348 (E_RNA)
where:
Base-Base interactions energy: -222.604
where: short stacking energy: -86.067
Base-Backbone interact. energy: -0.119
local terms energy: -84.436975
where:
bonds (distance) C4'-P energy: -12.276
bonds (distance) P-C4' energy: -19.160
flat angles C4'-P-C4' energy: -20.731
flat angles P-C4'-P energy: -11.827
tors. eta vs tors. theta energy: -20.443
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: 6
=====================================
Write number: 111
Temperature: 1.092857
Total energy: -270.520051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.520051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.812630 (E_RNA)
where:
Base-Base interactions energy: -191.261
where: short stacking energy: -73.659
Base-Backbone interact. energy: 2.189
local terms energy: -81.740841
where:
bonds (distance) C4'-P energy: -20.627
bonds (distance) P-C4' energy: -19.861
flat angles C4'-P-C4' energy: -13.327
flat angles P-C4'-P energy: -12.336
tors. eta vs tors. theta energy: -15.589
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: 3
=====================================
Write number: 111
Temperature: 1.157143
Total energy: -244.540857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.540857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.234865 (E_RNA)
where:
Base-Base interactions energy: -168.824
where: short stacking energy: -70.948
Base-Backbone interact. energy: 1.847
local terms energy: -79.257225
where:
bonds (distance) C4'-P energy: -18.432
bonds (distance) P-C4' energy: -15.375
flat angles C4'-P-C4' energy: -17.954
flat angles P-C4'-P energy: -11.818
tors. eta vs tors. theta energy: -15.677
Dist. restrs. and SS energy: 1.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 111
Temperature: 1.221429
Total energy: -259.763218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.763218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.847473 (E_RNA)
where:
Base-Base interactions energy: -181.521
where: short stacking energy: -71.722
Base-Backbone interact. energy: -1.137
local terms energy: -77.189648
where:
bonds (distance) C4'-P energy: -19.516
bonds (distance) P-C4' energy: -15.194
flat angles C4'-P-C4' energy: -14.429
flat angles P-C4'-P energy: -15.783
tors. eta vs tors. theta energy: -12.267
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: 2
=====================================
Write number: 111
Temperature: 1.285714
Total energy: -252.692604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.692604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.529586 (E_RNA)
where:
Base-Base interactions energy: -185.703
where: short stacking energy: -78.019
Base-Backbone interact. energy: -0.941
local terms energy: -72.886105
where:
bonds (distance) C4'-P energy: -20.321
bonds (distance) P-C4' energy: -11.713
flat angles C4'-P-C4' energy: -20.200
flat angles P-C4'-P energy: -4.074
tors. eta vs tors. theta energy: -16.577
Dist. restrs. and SS energy: 6.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -196.571359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.571359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.104932 (E_RNA)
where:
Base-Base interactions energy: -142.620
where: short stacking energy: -56.025
Base-Backbone interact. energy: -0.811
local terms energy: -65.674416
where:
bonds (distance) C4'-P energy: -15.261
bonds (distance) P-C4' energy: -17.991
flat angles C4'-P-C4' energy: -15.516
flat angles P-C4'-P energy: -10.352
tors. eta vs tors. theta energy: -6.554
Dist. restrs. and SS energy: 12.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -330.919863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.919863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.100230 (E_RNA)
where:
Base-Base interactions energy: -232.598
where: short stacking energy: -92.935
Base-Backbone interact. energy: -0.969
local terms energy: -97.533125
where:
bonds (distance) C4'-P energy: -18.222
bonds (distance) P-C4' energy: -20.668
flat angles C4'-P-C4' energy: -22.384
flat angles P-C4'-P energy: -14.491
tors. eta vs tors. theta energy: -21.768
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: 2, replica: 5
=====================================
Write number: 112
Temperature: 0.964286
Total energy: -326.771621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.771621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.028683 (E_RNA)
where:
Base-Base interactions energy: -229.654
where: short stacking energy: -85.096
Base-Backbone interact. energy: -0.249
local terms energy: -97.125532
where:
bonds (distance) C4'-P energy: -19.169
bonds (distance) P-C4' energy: -19.499
flat angles C4'-P-C4' energy: -20.798
flat angles P-C4'-P energy: -16.079
tors. eta vs tors. theta energy: -21.580
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 112
Temperature: 1.028571
Total energy: -321.903408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.903408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.036455 (E_RNA)
where:
Base-Base interactions energy: -226.411
where: short stacking energy: -87.671
Base-Backbone interact. energy: -0.556
local terms energy: -95.069026
where:
bonds (distance) C4'-P energy: -12.003
bonds (distance) P-C4' energy: -23.452
flat angles C4'-P-C4' energy: -21.897
flat angles P-C4'-P energy: -15.504
tors. eta vs tors. theta energy: -22.212
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 112
Temperature: 1.092857
Total energy: -287.256088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.256088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.452565 (E_RNA)
where:
Base-Base interactions energy: -199.003
where: short stacking energy: -70.432
Base-Backbone interact. energy: -0.905
local terms energy: -87.544972
where:
bonds (distance) C4'-P energy: -17.687
bonds (distance) P-C4' energy: -20.643
flat angles C4'-P-C4' energy: -19.884
flat angles P-C4'-P energy: -14.849
tors. eta vs tors. theta energy: -14.482
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: 3
=====================================
Write number: 112
Temperature: 1.157143
Total energy: -245.502780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.502780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.785672 (E_RNA)
where:
Base-Base interactions energy: -174.853
where: short stacking energy: -69.248
Base-Backbone interact. energy: 1.010
local terms energy: -73.942641
where:
bonds (distance) C4'-P energy: -13.601
bonds (distance) P-C4' energy: -18.589
flat angles C4'-P-C4' energy: -18.490
flat angles P-C4'-P energy: -9.414
tors. eta vs tors. theta energy: -13.849
Dist. restrs. and SS energy: 2.283 (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: 112
Temperature: 1.221429
Total energy: -249.022334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.022334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.225061 (E_RNA)
where:
Base-Base interactions energy: -177.335
where: short stacking energy: -69.509
Base-Backbone interact. energy: -0.385
local terms energy: -71.505274
where:
bonds (distance) C4'-P energy: -12.074
bonds (distance) P-C4' energy: -21.214
flat angles C4'-P-C4' energy: -14.554
flat angles P-C4'-P energy: -12.708
tors. eta vs tors. theta energy: -10.955
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: 7, replica: 7
=====================================
Write number: 112
Temperature: 1.285714
Total energy: -208.416687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.416687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.882421 (E_RNA)
where:
Base-Base interactions energy: -154.650
where: short stacking energy: -51.851
Base-Backbone interact. energy: -0.511
local terms energy: -65.720582
where:
bonds (distance) C4'-P energy: -18.692
bonds (distance) P-C4' energy: -15.975
flat angles C4'-P-C4' energy: -19.543
flat angles P-C4'-P energy: -5.059
tors. eta vs tors. theta energy: -6.451
Dist. restrs. and SS energy: 12.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -218.814197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.814197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.698739 (E_RNA)
where:
Base-Base interactions energy: -155.893
where: short stacking energy: -74.254
Base-Backbone interact. energy: 0.265
local terms energy: -78.071029
where:
bonds (distance) C4'-P energy: -12.151
bonds (distance) P-C4' energy: -19.127
flat angles C4'-P-C4' energy: -16.882
flat angles P-C4'-P energy: -11.563
tors. eta vs tors. theta energy: -18.348
Dist. restrs. and SS energy: 14.885 (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: 8
=====================================
Write number: 113
Temperature: 0.900000
Total energy: -335.596804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.596804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.720382 (E_RNA)
where:
Base-Base interactions energy: -231.744
where: short stacking energy: -97.245
Base-Backbone interact. energy: -1.584
local terms energy: -102.392136
where:
bonds (distance) C4'-P energy: -19.430
bonds (distance) P-C4' energy: -21.579
flat angles C4'-P-C4' energy: -21.431
flat angles P-C4'-P energy: -15.693
tors. eta vs tors. theta energy: -24.260
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: 5
=====================================
Write number: 113
Temperature: 0.964286
Total energy: -324.106200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.106200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.280984 (E_RNA)
where:
Base-Base interactions energy: -236.643
where: short stacking energy: -88.620
Base-Backbone interact. energy: -0.545
local terms energy: -87.092359
where:
bonds (distance) C4'-P energy: -18.813
bonds (distance) P-C4' energy: -14.889
flat angles C4'-P-C4' energy: -20.734
flat angles P-C4'-P energy: -10.637
tors. eta vs tors. theta energy: -22.019
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: 1
=====================================
Write number: 113
Temperature: 1.028571
Total energy: -308.295091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.295091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.615274 (E_RNA)
where:
Base-Base interactions energy: -207.474
where: short stacking energy: -80.229
Base-Backbone interact. energy: -0.263
local terms energy: -100.878556
where:
bonds (distance) C4'-P energy: -24.510
bonds (distance) P-C4' energy: -21.350
flat angles C4'-P-C4' energy: -19.659
flat angles P-C4'-P energy: -15.330
tors. eta vs tors. theta energy: -20.029
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: 6
=====================================
Write number: 113
Temperature: 1.092857
Total energy: -281.999286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.999286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.102620 (E_RNA)
where:
Base-Base interactions energy: -202.929
where: short stacking energy: -76.232
Base-Backbone interact. energy: -0.412
local terms energy: -78.761282
where:
bonds (distance) C4'-P energy: -14.221
bonds (distance) P-C4' energy: -19.940
flat angles C4'-P-C4' energy: -17.461
flat angles P-C4'-P energy: -10.537
tors. eta vs tors. theta energy: -16.602
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: 3
=====================================
Write number: 113
Temperature: 1.157143
Total energy: -250.570405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.570405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.718997 (E_RNA)
where:
Base-Base interactions energy: -181.146
where: short stacking energy: -72.509
Base-Backbone interact. energy: -0.694
local terms energy: -68.878608
where:
bonds (distance) C4'-P energy: -10.872
bonds (distance) P-C4' energy: -16.046
flat angles C4'-P-C4' energy: -16.040
flat angles P-C4'-P energy: -11.372
tors. eta vs tors. theta energy: -14.548
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: 6, replica: 7
=====================================
Write number: 113
Temperature: 1.221429
Total energy: -205.286488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.286488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.683086 (E_RNA)
where:
Base-Base interactions energy: -157.125
where: short stacking energy: -48.915
Base-Backbone interact. energy: 2.328
local terms energy: -57.885972
where:
bonds (distance) C4'-P energy: -13.624
bonds (distance) P-C4' energy: -20.115
flat angles C4'-P-C4' energy: -9.865
flat angles P-C4'-P energy: -6.664
tors. eta vs tors. theta energy: -7.618
Dist. restrs. and SS energy: 7.397 (S_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: 113
Temperature: 1.285714
Total energy: -244.866750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.866750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.021476 (E_RNA)
where:
Base-Base interactions energy: -183.147
where: short stacking energy: -64.616
Base-Backbone interact. energy: -0.852
local terms energy: -61.022236
where:
bonds (distance) C4'-P energy: -12.395
bonds (distance) P-C4' energy: -7.914
flat angles C4'-P-C4' energy: -16.562
flat angles P-C4'-P energy: -12.385
tors. eta vs tors. theta energy: -11.766
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: 8, replica: 2
=====================================
Write number: 113
Temperature: 1.350000
Total energy: -203.268357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.268357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.203258 (E_RNA)
where:
Base-Base interactions energy: -142.470
where: short stacking energy: -61.521
Base-Backbone interact. energy: -1.029
local terms energy: -70.703391
where:
bonds (distance) C4'-P energy: -13.769
bonds (distance) P-C4' energy: -13.625
flat angles C4'-P-C4' energy: -19.954
flat angles P-C4'-P energy: -10.989
tors. eta vs tors. theta energy: -12.367
Dist. restrs. and SS energy: 10.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 114
Temperature: 0.900000
Total energy: -335.041549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.041549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.041549 (E_RNA)
where:
Base-Base interactions energy: -246.367
where: short stacking energy: -103.152
Base-Backbone interact. energy: 1.753
local terms energy: -90.427355
where:
bonds (distance) C4'-P energy: -13.238
bonds (distance) P-C4' energy: -18.046
flat angles C4'-P-C4' energy: -23.905
flat angles P-C4'-P energy: -12.873
tors. eta vs tors. theta energy: -22.365
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: 114
Temperature: 0.964286
Total energy: -327.707552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.707552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.852373 (E_RNA)
where:
Base-Base interactions energy: -231.849
where: short stacking energy: -81.872
Base-Backbone interact. energy: -0.774
local terms energy: -95.229406
where:
bonds (distance) C4'-P energy: -21.148
bonds (distance) P-C4' energy: -18.143
flat angles C4'-P-C4' energy: -16.499
flat angles P-C4'-P energy: -15.855
tors. eta vs tors. theta energy: -23.584
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: 1
=====================================
Write number: 114
Temperature: 1.028571
Total energy: -307.666391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.666391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.194167 (E_RNA)
where:
Base-Base interactions energy: -220.708
where: short stacking energy: -88.517
Base-Backbone interact. energy: -0.143
local terms energy: -87.343581
where:
bonds (distance) C4'-P energy: -22.196
bonds (distance) P-C4' energy: -15.440
flat angles C4'-P-C4' energy: -21.595
flat angles P-C4'-P energy: -12.730
tors. eta vs tors. theta energy: -15.383
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 114
Temperature: 1.092857
Total energy: -267.237822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.237822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.423628 (E_RNA)
where:
Base-Base interactions energy: -189.994
where: short stacking energy: -66.373
Base-Backbone interact. energy: -0.132
local terms energy: -77.297527
where:
bonds (distance) C4'-P energy: -18.541
bonds (distance) P-C4' energy: -19.105
flat angles C4'-P-C4' energy: -16.886
flat angles P-C4'-P energy: -11.970
tors. eta vs tors. theta energy: -10.795
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: 3
=====================================
Write number: 114
Temperature: 1.157143
Total energy: -258.705114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.705114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.790594 (E_RNA)
where:
Base-Base interactions energy: -186.290
where: short stacking energy: -72.906
Base-Backbone interact. energy: -0.472
local terms energy: -72.029198
where:
bonds (distance) C4'-P energy: -18.665
bonds (distance) P-C4' energy: -18.358
flat angles C4'-P-C4' energy: -15.995
flat angles P-C4'-P energy: -7.359
tors. eta vs tors. theta energy: -11.653
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 114
Temperature: 1.221429
Total energy: -202.430858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.430858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.848677 (E_RNA)
where:
Base-Base interactions energy: -150.161
where: short stacking energy: -48.336
Base-Backbone interact. energy: -0.849
local terms energy: -58.838515
where:
bonds (distance) C4'-P energy: -17.294
bonds (distance) P-C4' energy: -20.781
flat angles C4'-P-C4' energy: 1.021
flat angles P-C4'-P energy: -15.603
tors. eta vs tors. theta energy: -6.181
Dist. restrs. and SS energy: 7.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 114
Temperature: 1.285714
Total energy: -239.985080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.985080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.250197 (E_RNA)
where:
Base-Base interactions energy: -172.588
where: short stacking energy: -68.957
Base-Backbone interact. energy: -0.829
local terms energy: -66.833356
where:
bonds (distance) C4'-P energy: -14.156
bonds (distance) P-C4' energy: -18.534
flat angles C4'-P-C4' energy: -14.793
flat angles P-C4'-P energy: -5.186
tors. eta vs tors. theta energy: -14.164
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: 4
=====================================
Write number: 114
Temperature: 1.350000
Total energy: -221.786901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.786901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.158226 (E_RNA)
where:
Base-Base interactions energy: -168.414
where: short stacking energy: -59.445
Base-Backbone interact. energy: -1.048
local terms energy: -52.696784
where:
bonds (distance) C4'-P energy: -10.008
bonds (distance) P-C4' energy: -10.152
flat angles C4'-P-C4' energy: -14.529
flat angles P-C4'-P energy: -9.401
tors. eta vs tors. theta energy: -8.606
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 115
Temperature: 0.900000
Total energy: -342.060083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.060083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.160346 (E_RNA)
where:
Base-Base interactions energy: -253.411
where: short stacking energy: -99.057
Base-Backbone interact. energy: -0.422
local terms energy: -88.327419
where:
bonds (distance) C4'-P energy: -15.902
bonds (distance) P-C4' energy: -15.870
flat angles C4'-P-C4' energy: -19.346
flat angles P-C4'-P energy: -15.712
tors. eta vs tors. theta energy: -21.497
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: 1
=====================================
Write number: 115
Temperature: 0.964286
Total energy: -290.068393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.068393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.183107 (E_RNA)
where:
Base-Base interactions energy: -205.920
where: short stacking energy: -86.358
Base-Backbone interact. energy: -0.502
local terms energy: -83.761333
where:
bonds (distance) C4'-P energy: -18.822
bonds (distance) P-C4' energy: -18.510
flat angles C4'-P-C4' energy: -20.004
flat angles P-C4'-P energy: -12.768
tors. eta vs tors. theta energy: -13.657
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: 5
=====================================
Write number: 115
Temperature: 1.028571
Total energy: -302.876021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.876021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.972346 (E_RNA)
where:
Base-Base interactions energy: -217.911
where: short stacking energy: -79.341
Base-Backbone interact. energy: -0.108
local terms energy: -84.953722
where:
bonds (distance) C4'-P energy: -16.728
bonds (distance) P-C4' energy: -19.731
flat angles C4'-P-C4' energy: -18.642
flat angles P-C4'-P energy: -9.599
tors. eta vs tors. theta energy: -20.254
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: 4, replica: 6
=====================================
Write number: 115
Temperature: 1.092857
Total energy: -278.827455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.827455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.855235 (E_RNA)
where:
Base-Base interactions energy: -193.366
where: short stacking energy: -67.236
Base-Backbone interact. energy: -0.074
local terms energy: -85.415158
where:
bonds (distance) C4'-P energy: -19.878
bonds (distance) P-C4' energy: -18.988
flat angles C4'-P-C4' energy: -18.186
flat angles P-C4'-P energy: -12.909
tors. eta vs tors. theta energy: -15.453
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 115
Temperature: 1.157143
Total energy: -251.940056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.940056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.013192 (E_RNA)
where:
Base-Base interactions energy: -183.217
where: short stacking energy: -65.966
Base-Backbone interact. energy: -0.395
local terms energy: -68.401805
where:
bonds (distance) C4'-P energy: -16.077
bonds (distance) P-C4' energy: -14.300
flat angles C4'-P-C4' energy: -17.389
flat angles P-C4'-P energy: -11.443
tors. eta vs tors. theta energy: -9.192
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: 115
Temperature: 1.221429
Total energy: -243.821340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.821340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.853877 (E_RNA)
where:
Base-Base interactions energy: -167.981
where: short stacking energy: -66.576
Base-Backbone interact. energy: -0.411
local terms energy: -79.461113
where:
bonds (distance) C4'-P energy: -16.680
bonds (distance) P-C4' energy: -16.151
flat angles C4'-P-C4' energy: -16.498
flat angles P-C4'-P energy: -14.067
tors. eta vs tors. theta energy: -16.065
Dist. restrs. and SS energy: 4.033 (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: 7
=====================================
Write number: 115
Temperature: 1.285714
Total energy: -190.356324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.356324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.513461 (E_RNA)
where:
Base-Base interactions energy: -133.482
where: short stacking energy: -47.983
Base-Backbone interact. energy: -0.531
local terms energy: -69.500540
where:
bonds (distance) C4'-P energy: -19.230
bonds (distance) P-C4' energy: -19.837
flat angles C4'-P-C4' energy: -17.640
flat angles P-C4'-P energy: -7.918
tors. eta vs tors. theta energy: -4.875
Dist. restrs. and SS energy: 13.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -189.742475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.742475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.853072 (E_RNA)
where:
Base-Base interactions energy: -133.453
where: short stacking energy: -41.404
Base-Backbone interact. energy: 0.376
local terms energy: -58.776110
where:
bonds (distance) C4'-P energy: -16.851
bonds (distance) P-C4' energy: -19.686
flat angles C4'-P-C4' energy: -7.387
flat angles P-C4'-P energy: -9.188
tors. eta vs tors. theta energy: -5.665
Dist. restrs. and SS energy: 2.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 116
Temperature: 0.900000
Total energy: -339.857458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.857458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.906584 (E_RNA)
where:
Base-Base interactions energy: -243.961
where: short stacking energy: -93.458
Base-Backbone interact. energy: -0.456
local terms energy: -95.489121
where:
bonds (distance) C4'-P energy: -19.355
bonds (distance) P-C4' energy: -19.452
flat angles C4'-P-C4' energy: -22.522
flat angles P-C4'-P energy: -10.524
tors. eta vs tors. theta energy: -23.637
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: 1
=====================================
Write number: 116
Temperature: 0.964286
Total energy: -287.674000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.674000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.742542 (E_RNA)
where:
Base-Base interactions energy: -199.341
where: short stacking energy: -81.253
Base-Backbone interact. energy: -0.691
local terms energy: -87.709838
where:
bonds (distance) C4'-P energy: -21.880
bonds (distance) P-C4' energy: -17.381
flat angles C4'-P-C4' energy: -18.626
flat angles P-C4'-P energy: -14.816
tors. eta vs tors. theta energy: -15.007
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 116
Temperature: 1.028571
Total energy: -302.874125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.874125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.103361 (E_RNA)
where:
Base-Base interactions energy: -210.272
where: short stacking energy: -80.451
Base-Backbone interact. energy: -0.371
local terms energy: -92.460821
where:
bonds (distance) C4'-P energy: -19.542
bonds (distance) P-C4' energy: -18.657
flat angles C4'-P-C4' energy: -17.729
flat angles P-C4'-P energy: -13.569
tors. eta vs tors. theta energy: -22.964
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: 4, replica: 6
=====================================
Write number: 116
Temperature: 1.092857
Total energy: -280.927497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.927497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.005989 (E_RNA)
where:
Base-Base interactions energy: -202.575
where: short stacking energy: -78.112
Base-Backbone interact. energy: 0.564
local terms energy: -78.995333
where:
bonds (distance) C4'-P energy: -15.484
bonds (distance) P-C4' energy: -20.810
flat angles C4'-P-C4' energy: -14.698
flat angles P-C4'-P energy: -11.265
tors. eta vs tors. theta energy: -16.740
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 116
Temperature: 1.157143
Total energy: -240.403997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.403997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.325853 (E_RNA)
where:
Base-Base interactions energy: -169.634
where: short stacking energy: -75.628
Base-Backbone interact. energy: 0.356
local terms energy: -74.047701
where:
bonds (distance) C4'-P energy: -5.424
bonds (distance) P-C4' energy: -21.065
flat angles C4'-P-C4' energy: -15.549
flat angles P-C4'-P energy: -14.893
tors. eta vs tors. theta energy: -17.116
Dist. restrs. and SS energy: 2.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 116
Temperature: 1.221429
Total energy: -248.000715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.000715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.282382 (E_RNA)
where:
Base-Base interactions energy: -178.276
where: short stacking energy: -59.115
Base-Backbone interact. energy: -1.898
local terms energy: -68.109270
where:
bonds (distance) C4'-P energy: -17.620
bonds (distance) P-C4' energy: -15.364
flat angles C4'-P-C4' energy: -17.589
flat angles P-C4'-P energy: -10.876
tors. eta vs tors. theta energy: -6.660
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 116
Temperature: 1.285714
Total energy: -204.051468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.051468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.914699 (E_RNA)
where:
Base-Base interactions energy: -149.515
where: short stacking energy: -54.533
Base-Backbone interact. energy: -0.841
local terms energy: -62.558501
where:
bonds (distance) C4'-P energy: -16.207
bonds (distance) P-C4' energy: -12.755
flat angles C4'-P-C4' energy: -14.657
flat angles P-C4'-P energy: -8.316
tors. eta vs tors. theta energy: -10.624
Dist. restrs. and SS energy: 8.863 (S_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: 116
Temperature: 1.350000
Total energy: -171.407827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.407827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.341134 (E_RNA)
where:
Base-Base interactions energy: -114.312
where: short stacking energy: -44.963
Base-Backbone interact. energy: -0.420
local terms energy: -65.608718
where:
bonds (distance) C4'-P energy: -16.893
bonds (distance) P-C4' energy: -20.250
flat angles C4'-P-C4' energy: -13.980
flat angles P-C4'-P energy: -9.994
tors. eta vs tors. theta energy: -4.491
Dist. restrs. and SS energy: 8.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -336.731047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.731047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.839769 (E_RNA)
where:
Base-Base interactions energy: -239.207
where: short stacking energy: -90.318
Base-Backbone interact. energy: 1.060
local terms energy: -98.692692
where:
bonds (distance) C4'-P energy: -17.578
bonds (distance) P-C4' energy: -21.795
flat angles C4'-P-C4' energy: -21.066
flat angles P-C4'-P energy: -15.028
tors. eta vs tors. theta energy: -23.225
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: 117
Temperature: 0.964286
Total energy: -339.301944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.301944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.337846 (E_RNA)
where:
Base-Base interactions energy: -239.443
where: short stacking energy: -92.443
Base-Backbone interact. energy: -0.351
local terms energy: -99.543525
where:
bonds (distance) C4'-P energy: -19.562
bonds (distance) P-C4' energy: -18.371
flat angles C4'-P-C4' energy: -23.097
flat angles P-C4'-P energy: -15.523
tors. eta vs tors. theta energy: -22.991
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: 1
=====================================
Write number: 117
Temperature: 1.028571
Total energy: -290.483072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.483072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.865067 (E_RNA)
where:
Base-Base interactions energy: -200.343
where: short stacking energy: -75.641
Base-Backbone interact. energy: -0.594
local terms energy: -89.928052
where:
bonds (distance) C4'-P energy: -20.725
bonds (distance) P-C4' energy: -20.793
flat angles C4'-P-C4' energy: -24.095
flat angles P-C4'-P energy: -10.212
tors. eta vs tors. theta energy: -14.102
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 117
Temperature: 1.092857
Total energy: -268.485317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.485317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.743343 (E_RNA)
where:
Base-Base interactions energy: -190.767
where: short stacking energy: -70.124
Base-Backbone interact. energy: 0.566
local terms energy: -78.542310
where:
bonds (distance) C4'-P energy: -19.591
bonds (distance) P-C4' energy: -18.941
flat angles C4'-P-C4' energy: -16.177
flat angles P-C4'-P energy: -9.955
tors. eta vs tors. theta energy: -13.877
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: 5, replica: 2
=====================================
Write number: 117
Temperature: 1.157143
Total energy: -240.844823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.844823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.031791 (E_RNA)
where:
Base-Base interactions energy: -164.385
where: short stacking energy: -69.073
Base-Backbone interact. energy: -0.407
local terms energy: -78.239849
where:
bonds (distance) C4'-P energy: -21.232
bonds (distance) P-C4' energy: -17.521
flat angles C4'-P-C4' energy: -14.712
flat angles P-C4'-P energy: -8.410
tors. eta vs tors. theta energy: -16.364
Dist. restrs. and SS energy: 2.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 117
Temperature: 1.221429
Total energy: -204.184485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.184485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.201187 (E_RNA)
where:
Base-Base interactions energy: -149.383
where: short stacking energy: -57.034
Base-Backbone interact. energy: -0.956
local terms energy: -59.862565
where:
bonds (distance) C4'-P energy: -14.801
bonds (distance) P-C4' energy: -14.072
flat angles C4'-P-C4' energy: -9.582
flat angles P-C4'-P energy: -11.753
tors. eta vs tors. theta energy: -9.655
Dist. restrs. and SS energy: 6.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 117
Temperature: 1.285714
Total energy: -250.098369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.098369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.191523 (E_RNA)
where:
Base-Base interactions energy: -180.752
where: short stacking energy: -66.241
Base-Backbone interact. energy: -1.236
local terms energy: -68.203478
where:
bonds (distance) C4'-P energy: -13.364
bonds (distance) P-C4' energy: -14.991
flat angles C4'-P-C4' energy: -17.156
flat angles P-C4'-P energy: -11.492
tors. eta vs tors. theta energy: -11.200
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: 8, replica: 4
=====================================
Write number: 117
Temperature: 1.350000
Total energy: -163.422842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.422842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.407472 (E_RNA)
where:
Base-Base interactions energy: -107.315
where: short stacking energy: -40.355
Base-Backbone interact. energy: -0.649
local terms energy: -63.443596
where:
bonds (distance) C4'-P energy: -16.619
bonds (distance) P-C4' energy: -18.405
flat angles C4'-P-C4' energy: -12.338
flat angles P-C4'-P energy: -10.627
tors. eta vs tors. theta energy: -5.454
Dist. restrs. and SS energy: 7.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 118
Temperature: 0.900000
Total energy: -338.722967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.722967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.994451 (E_RNA)
where:
Base-Base interactions energy: -247.882
where: short stacking energy: -97.622
Base-Backbone interact. energy: -0.389
local terms energy: -90.723910
where:
bonds (distance) C4'-P energy: -14.933
bonds (distance) P-C4' energy: -20.189
flat angles C4'-P-C4' energy: -19.043
flat angles P-C4'-P energy: -13.291
tors. eta vs tors. theta energy: -23.269
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: 2, replica: 8
=====================================
Write number: 118
Temperature: 0.964286
Total energy: -334.886063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.886063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.994961 (E_RNA)
where:
Base-Base interactions energy: -239.073
where: short stacking energy: -89.806
Base-Backbone interact. energy: -0.356
local terms energy: -95.565393
where:
bonds (distance) C4'-P energy: -19.543
bonds (distance) P-C4' energy: -21.116
flat angles C4'-P-C4' energy: -18.823
flat angles P-C4'-P energy: -13.989
tors. eta vs tors. theta energy: -22.094
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 118
Temperature: 1.028571
Total energy: -280.718674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.718674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.880498 (E_RNA)
where:
Base-Base interactions energy: -196.191
where: short stacking energy: -70.354
Base-Backbone interact. energy: 0.010
local terms energy: -84.698996
where:
bonds (distance) C4'-P energy: -16.723
bonds (distance) P-C4' energy: -21.315
flat angles C4'-P-C4' energy: -16.231
flat angles P-C4'-P energy: -14.115
tors. eta vs tors. theta energy: -16.314
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 118
Temperature: 1.092857
Total energy: -279.774441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.774441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.892019 (E_RNA)
where:
Base-Base interactions energy: -202.229
where: short stacking energy: -76.812
Base-Backbone interact. energy: -0.929
local terms energy: -76.733432
where:
bonds (distance) C4'-P energy: -18.192
bonds (distance) P-C4' energy: -14.894
flat angles C4'-P-C4' energy: -20.464
flat angles P-C4'-P energy: -6.080
tors. eta vs tors. theta energy: -17.104
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 118
Temperature: 1.157143
Total energy: -232.904910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.904910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.849876 (E_RNA)
where:
Base-Base interactions energy: -163.511
where: short stacking energy: -61.335
Base-Backbone interact. energy: -0.557
local terms energy: -74.781603
where:
bonds (distance) C4'-P energy: -17.861
bonds (distance) P-C4' energy: -22.845
flat angles C4'-P-C4' energy: -19.067
flat angles P-C4'-P energy: -0.717
tors. eta vs tors. theta energy: -14.292
Dist. restrs. and SS energy: 5.945 (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: 7
=====================================
Write number: 118
Temperature: 1.221429
Total energy: -217.717730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.717730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.369141 (E_RNA)
where:
Base-Base interactions energy: -147.272
where: short stacking energy: -56.606
Base-Backbone interact. energy: -0.518
local terms energy: -75.578652
where:
bonds (distance) C4'-P energy: -20.427
bonds (distance) P-C4' energy: -20.150
flat angles C4'-P-C4' energy: -15.954
flat angles P-C4'-P energy: -9.675
tors. eta vs tors. theta energy: -9.373
Dist. restrs. and SS energy: 5.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 118
Temperature: 1.285714
Total energy: -249.522159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.522159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.630404 (E_RNA)
where:
Base-Base interactions energy: -186.165
where: short stacking energy: -72.203
Base-Backbone interact. energy: -0.761
local terms energy: -62.704060
where:
bonds (distance) C4'-P energy: -16.068
bonds (distance) P-C4' energy: -20.306
flat angles C4'-P-C4' energy: -9.430
flat angles P-C4'-P energy: -7.972
tors. eta vs tors. theta energy: -8.928
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: 8, replica: 4
=====================================
Write number: 118
Temperature: 1.350000
Total energy: -185.527262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.527262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.812287 (E_RNA)
where:
Base-Base interactions energy: -128.900
where: short stacking energy: -41.241
Base-Backbone interact. energy: -0.115
local terms energy: -59.797450
where:
bonds (distance) C4'-P energy: -16.710
bonds (distance) P-C4' energy: -18.023
flat angles C4'-P-C4' energy: -9.116
flat angles P-C4'-P energy: -7.588
tors. eta vs tors. theta energy: -8.360
Dist. restrs. and SS energy: 3.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 119
Temperature: 0.900000
Total energy: -343.766452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.766452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.919745 (E_RNA)
where:
Base-Base interactions energy: -246.310
where: short stacking energy: -100.392
Base-Backbone interact. energy: -1.279
local terms energy: -96.331395
where:
bonds (distance) C4'-P energy: -20.959
bonds (distance) P-C4' energy: -20.130
flat angles C4'-P-C4' energy: -17.713
flat angles P-C4'-P energy: -15.335
tors. eta vs tors. theta energy: -22.195
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 119
Temperature: 0.964286
Total energy: -330.208963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.208963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.590370 (E_RNA)
where:
Base-Base interactions energy: -234.843
where: short stacking energy: -87.101
Base-Backbone interact. energy: -1.403
local terms energy: -94.344170
where:
bonds (distance) C4'-P energy: -18.930
bonds (distance) P-C4' energy: -21.289
flat angles C4'-P-C4' energy: -17.286
flat angles P-C4'-P energy: -13.733
tors. eta vs tors. theta energy: -23.106
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 119
Temperature: 1.028571
Total energy: -272.862928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.862928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.030390 (E_RNA)
where:
Base-Base interactions energy: -193.351
where: short stacking energy: -70.915
Base-Backbone interact. energy: -0.562
local terms energy: -79.117902
where:
bonds (distance) C4'-P energy: -10.802
bonds (distance) P-C4' energy: -23.393
flat angles C4'-P-C4' energy: -18.612
flat angles P-C4'-P energy: -11.995
tors. eta vs tors. theta energy: -14.316
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: 1
=====================================
Write number: 119
Temperature: 1.092857
Total energy: -283.850338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.850338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.451161 (E_RNA)
where:
Base-Base interactions energy: -206.522
where: short stacking energy: -84.880
Base-Backbone interact. energy: 0.953
local terms energy: -78.882584
where:
bonds (distance) C4'-P energy: -16.441
bonds (distance) P-C4' energy: -12.284
flat angles C4'-P-C4' energy: -18.358
flat angles P-C4'-P energy: -13.479
tors. eta vs tors. theta energy: -18.321
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 119
Temperature: 1.157143
Total energy: -257.681203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.681203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.703766 (E_RNA)
where:
Base-Base interactions energy: -198.909
where: short stacking energy: -83.609
Base-Backbone interact. energy: -0.605
local terms energy: -62.189893
where:
bonds (distance) C4'-P energy: -7.370
bonds (distance) P-C4' energy: -17.106
flat angles C4'-P-C4' energy: -13.434
flat angles P-C4'-P energy: -6.621
tors. eta vs tors. theta energy: -17.659
Dist. restrs. and SS energy: 4.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 119
Temperature: 1.221429
Total energy: -236.540269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.540269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.582249 (E_RNA)
where:
Base-Base interactions energy: -176.441
where: short stacking energy: -66.392
Base-Backbone interact. energy: 1.675
local terms energy: -61.816231
where:
bonds (distance) C4'-P energy: -16.010
bonds (distance) P-C4' energy: -14.130
flat angles C4'-P-C4' energy: -12.547
flat angles P-C4'-P energy: -9.966
tors. eta vs tors. theta energy: -9.163
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: 7, replica: 7
=====================================
Write number: 119
Temperature: 1.285714
Total energy: -217.694631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.694631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.104264 (E_RNA)
where:
Base-Base interactions energy: -146.145
where: short stacking energy: -67.284
Base-Backbone interact. energy: -0.533
local terms energy: -75.426848
where:
bonds (distance) C4'-P energy: -20.076
bonds (distance) P-C4' energy: -22.377
flat angles C4'-P-C4' energy: -9.706
flat angles P-C4'-P energy: -8.879
tors. eta vs tors. theta energy: -14.389
Dist. restrs. and SS energy: 4.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 119
Temperature: 1.350000
Total energy: -185.358851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.358851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.859308 (E_RNA)
where:
Base-Base interactions energy: -120.769
where: short stacking energy: -47.231
Base-Backbone interact. energy: -0.242
local terms energy: -66.848566
where:
bonds (distance) C4'-P energy: -12.257
bonds (distance) P-C4' energy: -22.606
flat angles C4'-P-C4' energy: -10.582
flat angles P-C4'-P energy: -12.606
tors. eta vs tors. theta energy: -8.798
Dist. restrs. and SS energy: 2.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 120
Temperature: 0.900000
Total energy: -332.197649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.197649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.292724 (E_RNA)
where:
Base-Base interactions energy: -245.211
where: short stacking energy: -87.888
Base-Backbone interact. energy: -0.303
local terms energy: -86.778331
where:
bonds (distance) C4'-P energy: -19.877
bonds (distance) P-C4' energy: -17.669
flat angles C4'-P-C4' energy: -17.427
flat angles P-C4'-P energy: -12.031
tors. eta vs tors. theta energy: -19.774
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: 5
=====================================
Write number: 120
Temperature: 0.964286
Total energy: -329.369204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.369204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.537954 (E_RNA)
where:
Base-Base interactions energy: -228.552
where: short stacking energy: -90.089
Base-Backbone interact. energy: -0.283
local terms energy: -100.703383
where:
bonds (distance) C4'-P energy: -20.746
bonds (distance) P-C4' energy: -22.130
flat angles C4'-P-C4' energy: -18.380
flat angles P-C4'-P energy: -16.055
tors. eta vs tors. theta energy: -23.393
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: 1
=====================================
Write number: 120
Temperature: 1.028571
Total energy: -290.940104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.940104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.082191 (E_RNA)
where:
Base-Base interactions energy: -209.845
where: short stacking energy: -89.435
Base-Backbone interact. energy: 0.514
local terms energy: -81.750819
where:
bonds (distance) C4'-P energy: -18.756
bonds (distance) P-C4' energy: -14.040
flat angles C4'-P-C4' energy: -19.841
flat angles P-C4'-P energy: -9.581
tors. eta vs tors. theta energy: -19.533
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: 120
Temperature: 1.092857
Total energy: -266.417141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.417141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.741458 (E_RNA)
where:
Base-Base interactions energy: -187.947
where: short stacking energy: -66.061
Base-Backbone interact. energy: -1.418
local terms energy: -77.377254
where:
bonds (distance) C4'-P energy: -17.149
bonds (distance) P-C4' energy: -17.780
flat angles C4'-P-C4' energy: -14.108
flat angles P-C4'-P energy: -14.259
tors. eta vs tors. theta energy: -14.082
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: 5, replica: 2
=====================================
Write number: 120
Temperature: 1.157143
Total energy: -255.110796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.110796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.816536 (E_RNA)
where:
Base-Base interactions energy: -187.434
where: short stacking energy: -81.017
Base-Backbone interact. energy: -0.216
local terms energy: -73.167271
where:
bonds (distance) C4'-P energy: -11.212
bonds (distance) P-C4' energy: -13.281
flat angles C4'-P-C4' energy: -17.072
flat angles P-C4'-P energy: -15.554
tors. eta vs tors. theta energy: -16.048
Dist. restrs. and SS energy: 5.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 120
Temperature: 1.221429
Total energy: -231.506742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.506742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.780098 (E_RNA)
where:
Base-Base interactions energy: -171.790
where: short stacking energy: -65.063
Base-Backbone interact. energy: -0.884
local terms energy: -59.106045
where:
bonds (distance) C4'-P energy: -17.994
bonds (distance) P-C4' energy: -15.513
flat angles C4'-P-C4' energy: -11.726
flat angles P-C4'-P energy: -9.019
tors. eta vs tors. theta energy: -4.854
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: 7, replica: 7
=====================================
Write number: 120
Temperature: 1.285714
Total energy: -208.509293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.509293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.990092 (E_RNA)
where:
Base-Base interactions energy: -148.993
where: short stacking energy: -56.868
Base-Backbone interact. energy: -1.006
local terms energy: -62.991449
where:
bonds (distance) C4'-P energy: -15.145
bonds (distance) P-C4' energy: -10.604
flat angles C4'-P-C4' energy: -17.273
flat angles P-C4'-P energy: -11.963
tors. eta vs tors. theta energy: -8.008
Dist. restrs. and SS energy: 4.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -183.207253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.207253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.904784 (E_RNA)
where:
Base-Base interactions energy: -124.221
where: short stacking energy: -46.074
Base-Backbone interact. energy: 0.306
local terms energy: -64.989994
where:
bonds (distance) C4'-P energy: -10.253
bonds (distance) P-C4' energy: -14.701
flat angles C4'-P-C4' energy: -21.368
flat angles P-C4'-P energy: -10.777
tors. eta vs tors. theta energy: -7.891
Dist. restrs. and SS energy: 5.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -335.699786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.699786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.777587 (E_RNA)
where:
Base-Base interactions energy: -236.850
where: short stacking energy: -88.331
Base-Backbone interact. energy: -0.569
local terms energy: -98.358304
where:
bonds (distance) C4'-P energy: -20.258
bonds (distance) P-C4' energy: -20.559
flat angles C4'-P-C4' energy: -19.045
flat angles P-C4'-P energy: -17.699
tors. eta vs tors. theta energy: -20.797
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: 5
=====================================
Write number: 121
Temperature: 0.964286
Total energy: -329.421763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.421763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.626490 (E_RNA)
where:
Base-Base interactions energy: -235.245
where: short stacking energy: -87.229
Base-Backbone interact. energy: -0.273
local terms energy: -94.108274
where:
bonds (distance) C4'-P energy: -22.366
bonds (distance) P-C4' energy: -19.615
flat angles C4'-P-C4' energy: -18.704
flat angles P-C4'-P energy: -12.297
tors. eta vs tors. theta energy: -21.127
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: 1
=====================================
Write number: 121
Temperature: 1.028571
Total energy: -303.161323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.161323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.311199 (E_RNA)
where:
Base-Base interactions energy: -212.048
where: short stacking energy: -88.679
Base-Backbone interact. energy: 0.817
local terms energy: -92.080028
where:
bonds (distance) C4'-P energy: -20.832
bonds (distance) P-C4' energy: -19.241
flat angles C4'-P-C4' energy: -21.685
flat angles P-C4'-P energy: -8.724
tors. eta vs tors. theta energy: -21.598
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: 6
=====================================
Write number: 121
Temperature: 1.092857
Total energy: -272.244159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.244159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.412726 (E_RNA)
where:
Base-Base interactions energy: -191.914
where: short stacking energy: -69.008
Base-Backbone interact. energy: -1.262
local terms energy: -79.237156
where:
bonds (distance) C4'-P energy: -11.444
bonds (distance) P-C4' energy: -21.011
flat angles C4'-P-C4' energy: -18.493
flat angles P-C4'-P energy: -10.687
tors. eta vs tors. theta energy: -17.602
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: 2
=====================================
Write number: 121
Temperature: 1.157143
Total energy: -231.111160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.111160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.868303 (E_RNA)
where:
Base-Base interactions energy: -155.956
where: short stacking energy: -62.507
Base-Backbone interact. energy: -0.134
local terms energy: -77.777548
where:
bonds (distance) C4'-P energy: -19.024
bonds (distance) P-C4' energy: -21.091
flat angles C4'-P-C4' energy: -16.690
flat angles P-C4'-P energy: -10.641
tors. eta vs tors. theta energy: -10.331
Dist. restrs. and SS energy: 2.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 121
Temperature: 1.221429
Total energy: -230.638668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.638668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.677397 (E_RNA)
where:
Base-Base interactions energy: -172.572
where: short stacking energy: -57.965
Base-Backbone interact. energy: 1.378
local terms energy: -59.483399
where:
bonds (distance) C4'-P energy: -11.676
bonds (distance) P-C4' energy: -17.328
flat angles C4'-P-C4' energy: -17.777
flat angles P-C4'-P energy: -6.527
tors. eta vs tors. theta energy: -6.176
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: 7, replica: 7
=====================================
Write number: 121
Temperature: 1.285714
Total energy: -204.244816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.244816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.520248 (E_RNA)
where:
Base-Base interactions energy: -142.890
where: short stacking energy: -47.780
Base-Backbone interact. energy: 0.599
local terms energy: -66.229646
where:
bonds (distance) C4'-P energy: -17.919
bonds (distance) P-C4' energy: -15.941
flat angles C4'-P-C4' energy: -9.880
flat angles P-C4'-P energy: -12.881
tors. eta vs tors. theta energy: -9.609
Dist. restrs. and SS energy: 4.275 (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: 4
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -182.488328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.488328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.071638 (E_RNA)
where:
Base-Base interactions energy: -126.946
where: short stacking energy: -54.240
Base-Backbone interact. energy: -0.149
local terms energy: -61.977171
where:
bonds (distance) C4'-P energy: -13.619
bonds (distance) P-C4' energy: -11.651
flat angles C4'-P-C4' energy: -19.177
flat angles P-C4'-P energy: -12.297
tors. eta vs tors. theta energy: -5.232
Dist. restrs. and SS energy: 6.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -331.593691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.593691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.624253 (E_RNA)
where:
Base-Base interactions energy: -238.230
where: short stacking energy: -92.184
Base-Backbone interact. energy: -0.765
local terms energy: -92.629014
where:
bonds (distance) C4'-P energy: -18.115
bonds (distance) P-C4' energy: -19.330
flat angles C4'-P-C4' energy: -17.246
flat angles P-C4'-P energy: -15.001
tors. eta vs tors. theta energy: -22.937
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: 122
Temperature: 0.964286
Total energy: -327.165231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.165231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.267465 (E_RNA)
where:
Base-Base interactions energy: -234.702
where: short stacking energy: -95.104
Base-Backbone interact. energy: -0.350
local terms energy: -92.215417
where:
bonds (distance) C4'-P energy: -18.289
bonds (distance) P-C4' energy: -19.747
flat angles C4'-P-C4' energy: -16.706
flat angles P-C4'-P energy: -15.412
tors. eta vs tors. theta energy: -22.061
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: 3, replica: 6
=====================================
Write number: 122
Temperature: 1.028571
Total energy: -285.644660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.644660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.840462 (E_RNA)
where:
Base-Base interactions energy: -194.607
where: short stacking energy: -70.766
Base-Backbone interact. energy: 0.403
local terms energy: -91.635729
where:
bonds (distance) C4'-P energy: -21.248
bonds (distance) P-C4' energy: -19.801
flat angles C4'-P-C4' energy: -20.633
flat angles P-C4'-P energy: -12.463
tors. eta vs tors. theta energy: -17.491
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: 1
=====================================
Write number: 122
Temperature: 1.092857
Total energy: -302.578812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.578812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.666959 (E_RNA)
where:
Base-Base interactions energy: -220.126
where: short stacking energy: -94.005
Base-Backbone interact. energy: -0.085
local terms energy: -82.455579
where:
bonds (distance) C4'-P energy: -15.004
bonds (distance) P-C4' energy: -16.940
flat angles C4'-P-C4' energy: -18.136
flat angles P-C4'-P energy: -8.641
tors. eta vs tors. theta energy: -23.735
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: 3
=====================================
Write number: 122
Temperature: 1.157143
Total energy: -238.044453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.044453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.277959 (E_RNA)
where:
Base-Base interactions energy: -176.878
where: short stacking energy: -65.941
Base-Backbone interact. energy: -1.043
local terms energy: -60.357201
where:
bonds (distance) C4'-P energy: -7.808
bonds (distance) P-C4' energy: -16.686
flat angles C4'-P-C4' energy: -15.162
flat angles P-C4'-P energy: -12.749
tors. eta vs tors. theta energy: -7.953
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: 2
=====================================
Write number: 122
Temperature: 1.221429
Total energy: -231.540900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.540900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.118705 (E_RNA)
where:
Base-Base interactions energy: -165.075
where: short stacking energy: -63.351
Base-Backbone interact. energy: -0.476
local terms energy: -66.567906
where:
bonds (distance) C4'-P energy: -20.776
bonds (distance) P-C4' energy: -11.978
flat angles C4'-P-C4' energy: -16.187
flat angles P-C4'-P energy: -8.881
tors. eta vs tors. theta energy: -8.746
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: 7
=====================================
Write number: 122
Temperature: 1.285714
Total energy: -206.277858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.277858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.999544 (E_RNA)
where:
Base-Base interactions energy: -145.547
where: short stacking energy: -50.130
Base-Backbone interact. energy: -0.977
local terms energy: -64.475991
where:
bonds (distance) C4'-P energy: -16.951
bonds (distance) P-C4' energy: -18.759
flat angles C4'-P-C4' energy: -15.358
flat angles P-C4'-P energy: -5.398
tors. eta vs tors. theta energy: -8.010
Dist. restrs. and SS energy: 4.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 122
Temperature: 1.350000
Total energy: -208.893073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.893073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.931044 (E_RNA)
where:
Base-Base interactions energy: -143.456
where: short stacking energy: -55.853
Base-Backbone interact. energy: 0.250
local terms energy: -70.725390
where:
bonds (distance) C4'-P energy: -20.603
bonds (distance) P-C4' energy: -13.338
flat angles C4'-P-C4' energy: -18.656
flat angles P-C4'-P energy: -13.405
tors. eta vs tors. theta energy: -4.724
Dist. restrs. and SS energy: 5.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -334.816195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.816195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.839099 (E_RNA)
where:
Base-Base interactions energy: -236.424
where: short stacking energy: -85.785
Base-Backbone interact. energy: -0.296
local terms energy: -98.118985
where:
bonds (distance) C4'-P energy: -19.133
bonds (distance) P-C4' energy: -19.946
flat angles C4'-P-C4' energy: -21.529
flat angles P-C4'-P energy: -13.243
tors. eta vs tors. theta energy: -24.268
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: 123
Temperature: 0.964286
Total energy: -320.710816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.710816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.910196 (E_RNA)
where:
Base-Base interactions energy: -234.543
where: short stacking energy: -90.913
Base-Backbone interact. energy: -0.989
local terms energy: -85.378774
where:
bonds (distance) C4'-P energy: -16.660
bonds (distance) P-C4' energy: -16.375
flat angles C4'-P-C4' energy: -16.959
flat angles P-C4'-P energy: -13.422
tors. eta vs tors. theta energy: -21.963
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 123
Temperature: 1.028571
Total energy: -290.156651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.156651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.472477 (E_RNA)
where:
Base-Base interactions energy: -210.043
where: short stacking energy: -77.514
Base-Backbone interact. energy: -1.293
local terms energy: -79.137186
where:
bonds (distance) C4'-P energy: -18.992
bonds (distance) P-C4' energy: -15.618
flat angles C4'-P-C4' energy: -15.383
flat angles P-C4'-P energy: -10.417
tors. eta vs tors. theta energy: -18.727
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: 4, replica: 1
=====================================
Write number: 123
Temperature: 1.092857
Total energy: -295.764515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.764515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.931902 (E_RNA)
where:
Base-Base interactions energy: -206.765
where: short stacking energy: -80.528
Base-Backbone interact. energy: -0.496
local terms energy: -88.670968
where:
bonds (distance) C4'-P energy: -19.460
bonds (distance) P-C4' energy: -18.441
flat angles C4'-P-C4' energy: -19.756
flat angles P-C4'-P energy: -12.361
tors. eta vs tors. theta energy: -18.654
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: 3
=====================================
Write number: 123
Temperature: 1.157143
Total energy: -252.838582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.838582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.997884 (E_RNA)
where:
Base-Base interactions energy: -162.358
where: short stacking energy: -60.446
Base-Backbone interact. energy: -1.690
local terms energy: -88.949882
where:
bonds (distance) C4'-P energy: -22.669
bonds (distance) P-C4' energy: -20.893
flat angles C4'-P-C4' energy: -18.936
flat angles P-C4'-P energy: -10.911
tors. eta vs tors. theta energy: -15.541
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: 2
=====================================
Write number: 123
Temperature: 1.221429
Total energy: -251.367853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.367853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.635224 (E_RNA)
where:
Base-Base interactions energy: -181.717
where: short stacking energy: -66.296
Base-Backbone interact. energy: -0.112
local terms energy: -69.806203
where:
bonds (distance) C4'-P energy: -15.455
bonds (distance) P-C4' energy: -16.520
flat angles C4'-P-C4' energy: -12.838
flat angles P-C4'-P energy: -11.129
tors. eta vs tors. theta energy: -13.864
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: 7
=====================================
Write number: 123
Temperature: 1.285714
Total energy: -202.357390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.357390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.036157 (E_RNA)
where:
Base-Base interactions energy: -136.535
where: short stacking energy: -53.025
Base-Backbone interact. energy: 0.202
local terms energy: -72.703520
where:
bonds (distance) C4'-P energy: -16.043
bonds (distance) P-C4' energy: -20.503
flat angles C4'-P-C4' energy: -16.680
flat angles P-C4'-P energy: -9.071
tors. eta vs tors. theta energy: -10.406
Dist. restrs. and SS energy: 6.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -210.936978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.936978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.624715 (E_RNA)
where:
Base-Base interactions energy: -141.586
where: short stacking energy: -55.175
Base-Backbone interact. energy: -0.603
local terms energy: -70.435803
where:
bonds (distance) C4'-P energy: -18.141
bonds (distance) P-C4' energy: -13.852
flat angles C4'-P-C4' energy: -17.273
flat angles P-C4'-P energy: -12.935
tors. eta vs tors. theta energy: -8.234
Dist. restrs. and SS energy: 1.688 (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: 124
Temperature: 0.900000
Total energy: -330.193327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.193327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.197364 (E_RNA)
where:
Base-Base interactions energy: -238.397
where: short stacking energy: -90.415
Base-Backbone interact. energy: -0.320
local terms energy: -91.480090
where:
bonds (distance) C4'-P energy: -16.831
bonds (distance) P-C4' energy: -22.133
flat angles C4'-P-C4' energy: -16.428
flat angles P-C4'-P energy: -15.606
tors. eta vs tors. theta energy: -20.483
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: 5
=====================================
Write number: 124
Temperature: 0.964286
Total energy: -322.949068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.949068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.979712 (E_RNA)
where:
Base-Base interactions energy: -240.166
where: short stacking energy: -92.892
Base-Backbone interact. energy: 3.298
local terms energy: -86.111691
where:
bonds (distance) C4'-P energy: -14.200
bonds (distance) P-C4' energy: -18.140
flat angles C4'-P-C4' energy: -20.448
flat angles P-C4'-P energy: -12.506
tors. eta vs tors. theta energy: -20.817
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: 1
=====================================
Write number: 124
Temperature: 1.028571
Total energy: -301.327465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.327465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.615588 (E_RNA)
where:
Base-Base interactions energy: -217.674
where: short stacking energy: -78.645
Base-Backbone interact. energy: 0.052
local terms energy: -83.993166
where:
bonds (distance) C4'-P energy: -18.672
bonds (distance) P-C4' energy: -17.672
flat angles C4'-P-C4' energy: -18.331
flat angles P-C4'-P energy: -11.813
tors. eta vs tors. theta energy: -17.505
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: 6
=====================================
Write number: 124
Temperature: 1.092857
Total energy: -283.200317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.200317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.712413 (E_RNA)
where:
Base-Base interactions energy: -201.685
where: short stacking energy: -71.062
Base-Backbone interact. energy: 1.604
local terms energy: -83.630970
where:
bonds (distance) C4'-P energy: -20.047
bonds (distance) P-C4' energy: -21.045
flat angles C4'-P-C4' energy: -22.784
flat angles P-C4'-P energy: -8.811
tors. eta vs tors. theta energy: -10.944
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 124
Temperature: 1.157143
Total energy: -244.504284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.504284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.652003 (E_RNA)
where:
Base-Base interactions energy: -175.638
where: short stacking energy: -64.704
Base-Backbone interact. energy: -1.476
local terms energy: -67.538537
where:
bonds (distance) C4'-P energy: -10.716
bonds (distance) P-C4' energy: -14.272
flat angles C4'-P-C4' energy: -16.819
flat angles P-C4'-P energy: -14.235
tors. eta vs tors. theta energy: -11.497
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: 6, replica: 2
=====================================
Write number: 124
Temperature: 1.221429
Total energy: -239.313989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.313989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.653387 (E_RNA)
where:
Base-Base interactions energy: -169.868
where: short stacking energy: -64.941
Base-Backbone interact. energy: 1.262
local terms energy: -71.047634
where:
bonds (distance) C4'-P energy: -13.250
bonds (distance) P-C4' energy: -20.630
flat angles C4'-P-C4' energy: -11.920
flat angles P-C4'-P energy: -10.667
tors. eta vs tors. theta energy: -14.580
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: 7, replica: 4
=====================================
Write number: 124
Temperature: 1.285714
Total energy: -182.841118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.841118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.195765 (E_RNA)
where:
Base-Base interactions energy: -121.951
where: short stacking energy: -43.958
Base-Backbone interact. energy: 0.870
local terms energy: -64.115167
where:
bonds (distance) C4'-P energy: -17.596
bonds (distance) P-C4' energy: -17.047
flat angles C4'-P-C4' energy: -12.486
flat angles P-C4'-P energy: -12.427
tors. eta vs tors. theta energy: -4.560
Dist. restrs. and SS energy: 2.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -182.183680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.183680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.813590 (E_RNA)
where:
Base-Base interactions energy: -143.436
where: short stacking energy: -58.570
Base-Backbone interact. energy: -0.027
local terms energy: -48.350520
where:
bonds (distance) C4'-P energy: -12.157
bonds (distance) P-C4' energy: -16.051
flat angles C4'-P-C4' energy: -17.027
flat angles P-C4'-P energy: -1.392
tors. eta vs tors. theta energy: -1.723
Dist. restrs. and SS energy: 9.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 125
Temperature: 0.900000
Total energy: -327.007275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.007275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.084544 (E_RNA)
where:
Base-Base interactions energy: -246.763
where: short stacking energy: -98.930
Base-Backbone interact. energy: -0.294
local terms energy: -80.028171
where:
bonds (distance) C4'-P energy: -16.888
bonds (distance) P-C4' energy: -9.736
flat angles C4'-P-C4' energy: -19.691
flat angles P-C4'-P energy: -11.811
tors. eta vs tors. theta energy: -21.901
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: 125
Temperature: 0.964286
Total energy: -328.065896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.065896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.092286 (E_RNA)
where:
Base-Base interactions energy: -241.174
where: short stacking energy: -88.830
Base-Backbone interact. energy: 0.156
local terms energy: -87.074268
where:
bonds (distance) C4'-P energy: -20.415
bonds (distance) P-C4' energy: -13.798
flat angles C4'-P-C4' energy: -21.584
flat angles P-C4'-P energy: -9.232
tors. eta vs tors. theta energy: -22.045
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: 125
Temperature: 1.028571
Total energy: -313.784418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.784418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.939054 (E_RNA)
where:
Base-Base interactions energy: -230.830
where: short stacking energy: -94.083
Base-Backbone interact. energy: -0.480
local terms energy: -82.628675
where:
bonds (distance) C4'-P energy: -18.126
bonds (distance) P-C4' energy: -14.676
flat angles C4'-P-C4' energy: -16.301
flat angles P-C4'-P energy: -8.168
tors. eta vs tors. theta energy: -25.359
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: 125
Temperature: 1.092857
Total energy: -259.348350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.348350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.570599 (E_RNA)
where:
Base-Base interactions energy: -189.680
where: short stacking energy: -66.236
Base-Backbone interact. energy: -0.256
local terms energy: -69.634227
where:
bonds (distance) C4'-P energy: -14.830
bonds (distance) P-C4' energy: -15.927
flat angles C4'-P-C4' energy: -20.364
flat angles P-C4'-P energy: -6.714
tors. eta vs tors. theta energy: -11.799
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: 5, replica: 3
=====================================
Write number: 125
Temperature: 1.157143
Total energy: -233.353893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.353893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.432487 (E_RNA)
where:
Base-Base interactions energy: -168.355
where: short stacking energy: -55.720
Base-Backbone interact. energy: -0.312
local terms energy: -64.766309
where:
bonds (distance) C4'-P energy: -16.272
bonds (distance) P-C4' energy: -14.312
flat angles C4'-P-C4' energy: -14.717
flat angles P-C4'-P energy: -12.094
tors. eta vs tors. theta energy: -7.372
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: 6, replica: 2
=====================================
Write number: 125
Temperature: 1.221429
Total energy: -217.359685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.359685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.927662 (E_RNA)
where:
Base-Base interactions energy: -150.983
where: short stacking energy: -58.868
Base-Backbone interact. energy: 1.212
local terms energy: -73.156488
where:
bonds (distance) C4'-P energy: -21.869
bonds (distance) P-C4' energy: -20.296
flat angles C4'-P-C4' energy: -13.629
flat angles P-C4'-P energy: -10.811
tors. eta vs tors. theta energy: -6.551
Dist. restrs. and SS energy: 5.568 (S_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: 125
Temperature: 1.285714
Total energy: -181.656778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.656778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.167492 (E_RNA)
where:
Base-Base interactions energy: -129.193
where: short stacking energy: -40.112
Base-Backbone interact. energy: -0.334
local terms energy: -53.640230
where:
bonds (distance) C4'-P energy: -9.789
bonds (distance) P-C4' energy: -22.081
flat angles C4'-P-C4' energy: -13.112
flat angles P-C4'-P energy: -6.673
tors. eta vs tors. theta energy: -1.985
Dist. restrs. and SS energy: 1.511 (S_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: 125
Temperature: 1.350000
Total energy: -176.403899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.403899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.810067 (E_RNA)
where:
Base-Base interactions energy: -135.730
where: short stacking energy: -52.124
Base-Backbone interact. energy: -0.329
local terms energy: -49.750666
where:
bonds (distance) C4'-P energy: -13.199
bonds (distance) P-C4' energy: -11.533
flat angles C4'-P-C4' energy: -13.291
flat angles P-C4'-P energy: -8.620
tors. eta vs tors. theta energy: -3.107
Dist. restrs. and SS energy: 9.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -329.956132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.956132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.244602 (E_RNA)
where:
Base-Base interactions energy: -228.059
where: short stacking energy: -85.304
Base-Backbone interact. energy: -0.821
local terms energy: -101.365029
where:
bonds (distance) C4'-P energy: -20.582
bonds (distance) P-C4' energy: -21.464
flat angles C4'-P-C4' energy: -20.183
flat angles P-C4'-P energy: -16.236
tors. eta vs tors. theta energy: -22.899
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 126
Temperature: 0.964286
Total energy: -314.704825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.704825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.750193 (E_RNA)
where:
Base-Base interactions energy: -235.644
where: short stacking energy: -86.083
Base-Backbone interact. energy: -0.426
local terms energy: -78.680416
where:
bonds (distance) C4'-P energy: -15.170
bonds (distance) P-C4' energy: -11.535
flat angles C4'-P-C4' energy: -20.715
flat angles P-C4'-P energy: -11.038
tors. eta vs tors. theta energy: -20.222
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: 1
=====================================
Write number: 126
Temperature: 1.028571
Total energy: -304.044964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.044964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.076869 (E_RNA)
where:
Base-Base interactions energy: -211.336
where: short stacking energy: -86.487
Base-Backbone interact. energy: -0.078
local terms energy: -92.663152
where:
bonds (distance) C4'-P energy: -17.657
bonds (distance) P-C4' energy: -21.740
flat angles C4'-P-C4' energy: -19.965
flat angles P-C4'-P energy: -5.325
tors. eta vs tors. theta energy: -27.976
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: 4, replica: 6
=====================================
Write number: 126
Temperature: 1.092857
Total energy: -265.026652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.026652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.067920 (E_RNA)
where:
Base-Base interactions energy: -195.475
where: short stacking energy: -65.023
Base-Backbone interact. energy: 1.974
local terms energy: -71.566900
where:
bonds (distance) C4'-P energy: -11.754
bonds (distance) P-C4' energy: -14.894
flat angles C4'-P-C4' energy: -15.228
flat angles P-C4'-P energy: -15.805
tors. eta vs tors. theta energy: -13.886
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: 2
=====================================
Write number: 126
Temperature: 1.157143
Total energy: -237.123962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.123962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.665719 (E_RNA)
where:
Base-Base interactions energy: -166.813
where: short stacking energy: -66.383
Base-Backbone interact. energy: -0.705
local terms energy: -77.147415
where:
bonds (distance) C4'-P energy: -11.311
bonds (distance) P-C4' energy: -22.867
flat angles C4'-P-C4' energy: -19.393
flat angles P-C4'-P energy: -13.284
tors. eta vs tors. theta energy: -10.292
Dist. restrs. and SS energy: 7.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 126
Temperature: 1.221429
Total energy: -232.560691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.560691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.159085 (E_RNA)
where:
Base-Base interactions energy: -171.098
where: short stacking energy: -57.938
Base-Backbone interact. energy: -1.206
local terms energy: -60.855382
where:
bonds (distance) C4'-P energy: -11.348
bonds (distance) P-C4' energy: -18.634
flat angles C4'-P-C4' energy: -13.839
flat angles P-C4'-P energy: -9.301
tors. eta vs tors. theta energy: -7.732
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 126
Temperature: 1.285714
Total energy: -194.135741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.135741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.888614 (E_RNA)
where:
Base-Base interactions energy: -124.231
where: short stacking energy: -49.977
Base-Backbone interact. energy: -1.175
local terms energy: -72.482461
where:
bonds (distance) C4'-P energy: -16.426
bonds (distance) P-C4' energy: -17.565
flat angles C4'-P-C4' energy: -20.029
flat angles P-C4'-P energy: -10.713
tors. eta vs tors. theta energy: -7.750
Dist. restrs. and SS energy: 3.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 126
Temperature: 1.350000
Total energy: -180.152229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.152229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.811253 (E_RNA)
where:
Base-Base interactions energy: -124.475
where: short stacking energy: -51.595
Base-Backbone interact. energy: -1.045
local terms energy: -62.291331
where:
bonds (distance) C4'-P energy: -11.806
bonds (distance) P-C4' energy: -18.623
flat angles C4'-P-C4' energy: -14.796
flat angles P-C4'-P energy: -10.791
tors. eta vs tors. theta energy: -6.274
Dist. restrs. and SS energy: 7.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -340.462470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.462470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.777457 (E_RNA)
where:
Base-Base interactions energy: -245.931
where: short stacking energy: -94.176
Base-Backbone interact. energy: -0.968
local terms energy: -93.878852
where:
bonds (distance) C4'-P energy: -15.995
bonds (distance) P-C4' energy: -23.541
flat angles C4'-P-C4' energy: -18.969
flat angles P-C4'-P energy: -10.855
tors. eta vs tors. theta energy: -24.519
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 127
Temperature: 0.964286
Total energy: -306.530634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.530634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.754889 (E_RNA)
where:
Base-Base interactions energy: -213.979
where: short stacking energy: -84.769
Base-Backbone interact. energy: -0.371
local terms energy: -92.404895
where:
bonds (distance) C4'-P energy: -17.096
bonds (distance) P-C4' energy: -18.160
flat angles C4'-P-C4' energy: -21.997
flat angles P-C4'-P energy: -12.365
tors. eta vs tors. theta energy: -22.787
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: 8
=====================================
Write number: 127
Temperature: 1.028571
Total energy: -295.653327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.653327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.963556 (E_RNA)
where:
Base-Base interactions energy: -208.397
where: short stacking energy: -86.937
Base-Backbone interact. energy: -0.410
local terms energy: -87.157240
where:
bonds (distance) C4'-P energy: -18.047
bonds (distance) P-C4' energy: -16.358
flat angles C4'-P-C4' energy: -18.654
flat angles P-C4'-P energy: -11.312
tors. eta vs tors. theta energy: -22.787
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: 6
=====================================
Write number: 127
Temperature: 1.092857
Total energy: -287.422906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.422906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.762874 (E_RNA)
where:
Base-Base interactions energy: -202.244
where: short stacking energy: -77.635
Base-Backbone interact. energy: 1.291
local terms energy: -86.810319
where:
bonds (distance) C4'-P energy: -20.714
bonds (distance) P-C4' energy: -15.296
flat angles C4'-P-C4' energy: -19.640
flat angles P-C4'-P energy: -11.459
tors. eta vs tors. theta energy: -19.701
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 127
Temperature: 1.157143
Total energy: -227.031456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.031456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.200238 (E_RNA)
where:
Base-Base interactions energy: -157.209
where: short stacking energy: -55.645
Base-Backbone interact. energy: -0.267
local terms energy: -75.723859
where:
bonds (distance) C4'-P energy: -20.440
bonds (distance) P-C4' energy: -18.615
flat angles C4'-P-C4' energy: -16.836
flat angles P-C4'-P energy: -12.591
tors. eta vs tors. theta energy: -7.242
Dist. restrs. and SS energy: 6.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 127
Temperature: 1.221429
Total energy: -238.590953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.590953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.620984 (E_RNA)
where:
Base-Base interactions energy: -172.344
where: short stacking energy: -57.713
Base-Backbone interact. energy: -0.591
local terms energy: -65.686094
where:
bonds (distance) C4'-P energy: -12.565
bonds (distance) P-C4' energy: -17.407
flat angles C4'-P-C4' energy: -16.503
flat angles P-C4'-P energy: -8.006
tors. eta vs tors. theta energy: -11.205
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: 4
=====================================
Write number: 127
Temperature: 1.285714
Total energy: -186.644554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.644554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.585963 (E_RNA)
where:
Base-Base interactions energy: -136.594
where: short stacking energy: -49.107
Base-Backbone interact. energy: -0.924
local terms energy: -54.067603
where:
bonds (distance) C4'-P energy: -11.914
bonds (distance) P-C4' energy: -15.346
flat angles C4'-P-C4' energy: -18.359
flat angles P-C4'-P energy: -1.659
tors. eta vs tors. theta energy: -6.789
Dist. restrs. and SS energy: 4.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 127
Temperature: 1.350000
Total energy: -178.469813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.469813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.294235 (E_RNA)
where:
Base-Base interactions energy: -122.039
where: short stacking energy: -43.346
Base-Backbone interact. energy: -1.180
local terms energy: -61.075755
where:
bonds (distance) C4'-P energy: -14.326
bonds (distance) P-C4' energy: -17.375
flat angles C4'-P-C4' energy: -14.613
flat angles P-C4'-P energy: -10.714
tors. eta vs tors. theta energy: -4.047
Dist. restrs. and SS energy: 5.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -342.500666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.500666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.684424 (E_RNA)
where:
Base-Base interactions energy: -249.189
where: short stacking energy: -99.779
Base-Backbone interact. energy: -0.073
local terms energy: -93.422679
where:
bonds (distance) C4'-P energy: -18.062
bonds (distance) P-C4' energy: -17.883
flat angles C4'-P-C4' energy: -20.066
flat angles P-C4'-P energy: -11.998
tors. eta vs tors. theta energy: -25.414
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: 1
=====================================
Write number: 128
Temperature: 0.964286
Total energy: -308.394351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.394351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.487960 (E_RNA)
where:
Base-Base interactions energy: -214.821
where: short stacking energy: -85.060
Base-Backbone interact. energy: 0.348
local terms energy: -94.015313
where:
bonds (distance) C4'-P energy: -17.378
bonds (distance) P-C4' energy: -22.857
flat angles C4'-P-C4' energy: -19.166
flat angles P-C4'-P energy: -13.231
tors. eta vs tors. theta energy: -21.383
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: 128
Temperature: 1.028571
Total energy: -300.636823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.636823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.638425 (E_RNA)
where:
Base-Base interactions energy: -216.364
where: short stacking energy: -70.794
Base-Backbone interact. energy: -1.033
local terms energy: -83.241433
where:
bonds (distance) C4'-P energy: -14.760
bonds (distance) P-C4' energy: -13.322
flat angles C4'-P-C4' energy: -22.649
flat angles P-C4'-P energy: -16.016
tors. eta vs tors. theta energy: -16.495
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: 6
=====================================
Write number: 128
Temperature: 1.092857
Total energy: -272.333185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.333185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.333185 (E_RNA)
where:
Base-Base interactions energy: -193.730
where: short stacking energy: -68.601
Base-Backbone interact. energy: 3.030
local terms energy: -81.632748
where:
bonds (distance) C4'-P energy: -17.340
bonds (distance) P-C4' energy: -16.921
flat angles C4'-P-C4' energy: -15.156
flat angles P-C4'-P energy: -14.534
tors. eta vs tors. theta energy: -17.682
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: 128
Temperature: 1.157143
Total energy: -250.130345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.130345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.169454 (E_RNA)
where:
Base-Base interactions energy: -176.697
where: short stacking energy: -66.157
Base-Backbone interact. energy: -0.487
local terms energy: -72.985409
where:
bonds (distance) C4'-P energy: -19.790
bonds (distance) P-C4' energy: -16.699
flat angles C4'-P-C4' energy: -17.521
flat angles P-C4'-P energy: -8.434
tors. eta vs tors. theta energy: -10.541
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: 2
=====================================
Write number: 128
Temperature: 1.221429
Total energy: -259.720156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.720156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.178558 (E_RNA)
where:
Base-Base interactions energy: -179.368
where: short stacking energy: -67.437
Base-Backbone interact. energy: 0.516
local terms energy: -81.326692
where:
bonds (distance) C4'-P energy: -14.064
bonds (distance) P-C4' energy: -22.691
flat angles C4'-P-C4' energy: -16.498
flat angles P-C4'-P energy: -12.342
tors. eta vs tors. theta energy: -15.732
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: 7, replica: 4
=====================================
Write number: 128
Temperature: 1.285714
Total energy: -194.873803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.873803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.423266 (E_RNA)
where:
Base-Base interactions energy: -140.343
where: short stacking energy: -52.149
Base-Backbone interact. energy: -0.515
local terms energy: -57.565452
where:
bonds (distance) C4'-P energy: -15.604
bonds (distance) P-C4' energy: -18.186
flat angles C4'-P-C4' energy: -15.858
flat angles P-C4'-P energy: -3.280
tors. eta vs tors. theta energy: -4.638
Dist. restrs. and SS energy: 3.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -188.855567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.855567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.685328 (E_RNA)
where:
Base-Base interactions energy: -141.286
where: short stacking energy: -51.770
Base-Backbone interact. energy: -0.216
local terms energy: -59.184040
where:
bonds (distance) C4'-P energy: -20.006
bonds (distance) P-C4' energy: -7.740
flat angles C4'-P-C4' energy: -16.080
flat angles P-C4'-P energy: -6.096
tors. eta vs tors. theta energy: -9.262
Dist. restrs. and SS energy: 11.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -327.461766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.461766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.773388 (E_RNA)
where:
Base-Base interactions energy: -233.064
where: short stacking energy: -86.680
Base-Backbone interact. energy: -0.954
local terms energy: -93.755692
where:
bonds (distance) C4'-P energy: -16.266
bonds (distance) P-C4' energy: -20.554
flat angles C4'-P-C4' energy: -20.627
flat angles P-C4'-P energy: -12.881
tors. eta vs tors. theta energy: -23.428
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 129
Temperature: 0.964286
Total energy: -310.988066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.988066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.990613 (E_RNA)
where:
Base-Base interactions energy: -218.707
where: short stacking energy: -78.935
Base-Backbone interact. energy: -0.480
local terms energy: -91.803579
where:
bonds (distance) C4'-P energy: -20.097
bonds (distance) P-C4' energy: -20.636
flat angles C4'-P-C4' energy: -17.554
flat angles P-C4'-P energy: -16.383
tors. eta vs tors. theta energy: -17.133
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: 3, replica: 1
=====================================
Write number: 129
Temperature: 1.028571
Total energy: -304.450601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.450601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.495592 (E_RNA)
where:
Base-Base interactions energy: -216.508
where: short stacking energy: -85.583
Base-Backbone interact. energy: 0.153
local terms energy: -88.139960
where:
bonds (distance) C4'-P energy: -19.856
bonds (distance) P-C4' energy: -16.494
flat angles C4'-P-C4' energy: -19.673
flat angles P-C4'-P energy: -12.007
tors. eta vs tors. theta energy: -20.110
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: 3
=====================================
Write number: 129
Temperature: 1.092857
Total energy: -254.030609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.030609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.115045 (E_RNA)
where:
Base-Base interactions energy: -180.214
where: short stacking energy: -62.310
Base-Backbone interact. energy: -0.706
local terms energy: -73.194655
where:
bonds (distance) C4'-P energy: -16.999
bonds (distance) P-C4' energy: -15.781
flat angles C4'-P-C4' energy: -12.626
flat angles P-C4'-P energy: -15.160
tors. eta vs tors. theta energy: -12.628
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: 6
=====================================
Write number: 129
Temperature: 1.157143
Total energy: -266.497691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.497691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.574152 (E_RNA)
where:
Base-Base interactions energy: -199.683
where: short stacking energy: -71.049
Base-Backbone interact. energy: 0.025
local terms energy: -66.916141
where:
bonds (distance) C4'-P energy: -12.660
bonds (distance) P-C4' energy: -15.093
flat angles C4'-P-C4' energy: -10.706
flat angles P-C4'-P energy: -14.581
tors. eta vs tors. theta energy: -13.875
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: 6, replica: 2
=====================================
Write number: 129
Temperature: 1.221429
Total energy: -258.162150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.162150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.543094 (E_RNA)
where:
Base-Base interactions energy: -181.358
where: short stacking energy: -65.644
Base-Backbone interact. energy: -0.430
local terms energy: -76.754870
where:
bonds (distance) C4'-P energy: -19.062
bonds (distance) P-C4' energy: -13.987
flat angles C4'-P-C4' energy: -17.007
flat angles P-C4'-P energy: -8.900
tors. eta vs tors. theta energy: -17.800
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: 4
=====================================
Write number: 129
Temperature: 1.285714
Total energy: -223.998290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.998290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.395275 (E_RNA)
where:
Base-Base interactions energy: -153.877
where: short stacking energy: -54.890
Base-Backbone interact. energy: 0.075
local terms energy: -70.593006
where:
bonds (distance) C4'-P energy: -9.837
bonds (distance) P-C4' energy: -16.899
flat angles C4'-P-C4' energy: -17.587
flat angles P-C4'-P energy: -16.866
tors. eta vs tors. theta energy: -9.403
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 129
Temperature: 1.350000
Total energy: -188.945603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.945603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.926947 (E_RNA)
where:
Base-Base interactions energy: -127.591
where: short stacking energy: -55.541
Base-Backbone interact. energy: 1.324
local terms energy: -67.659362
where:
bonds (distance) C4'-P energy: -13.521
bonds (distance) P-C4' energy: -15.347
flat angles C4'-P-C4' energy: -17.211
flat angles P-C4'-P energy: -10.320
tors. eta vs tors. theta energy: -11.260
Dist. restrs. and SS energy: 4.981 (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: 130
Temperature: 0.900000
Total energy: -339.074636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.074636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.377080 (E_RNA)
where:
Base-Base interactions energy: -240.891
where: short stacking energy: -94.029
Base-Backbone interact. energy: -0.037
local terms energy: -98.448568
where:
bonds (distance) C4'-P energy: -19.745
bonds (distance) P-C4' energy: -21.817
flat angles C4'-P-C4' energy: -18.311
flat angles P-C4'-P energy: -15.153
tors. eta vs tors. theta energy: -23.423
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: 8
=====================================
Write number: 130
Temperature: 0.964286
Total energy: -318.454795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.454795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.492801 (E_RNA)
where:
Base-Base interactions energy: -230.446
where: short stacking energy: -88.624
Base-Backbone interact. energy: 2.184
local terms energy: -90.231371
where:
bonds (distance) C4'-P energy: -19.248
bonds (distance) P-C4' energy: -20.125
flat angles C4'-P-C4' energy: -17.448
flat angles P-C4'-P energy: -15.799
tors. eta vs tors. theta energy: -17.612
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: 1
=====================================
Write number: 130
Temperature: 1.028571
Total energy: -311.105315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.105315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.269088 (E_RNA)
where:
Base-Base interactions energy: -225.837
where: short stacking energy: -88.865
Base-Backbone interact. energy: 3.306
local terms energy: -88.738436
where:
bonds (distance) C4'-P energy: -20.730
bonds (distance) P-C4' energy: -12.262
flat angles C4'-P-C4' energy: -20.662
flat angles P-C4'-P energy: -14.114
tors. eta vs tors. theta energy: -20.970
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: 3
=====================================
Write number: 130
Temperature: 1.092857
Total energy: -243.163811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.163811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.299233 (E_RNA)
where:
Base-Base interactions energy: -181.948
where: short stacking energy: -66.834
Base-Backbone interact. energy: 1.767
local terms energy: -63.118552
where:
bonds (distance) C4'-P energy: -18.047
bonds (distance) P-C4' energy: -17.050
flat angles C4'-P-C4' energy: -7.727
flat angles P-C4'-P energy: -12.090
tors. eta vs tors. theta energy: -8.204
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: 130
Temperature: 1.157143
Total energy: -283.531633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.531633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.637985 (E_RNA)
where:
Base-Base interactions energy: -197.487
where: short stacking energy: -68.117
Base-Backbone interact. energy: 0.563
local terms energy: -86.713922
where:
bonds (distance) C4'-P energy: -17.774
bonds (distance) P-C4' energy: -18.786
flat angles C4'-P-C4' energy: -17.695
flat angles P-C4'-P energy: -13.300
tors. eta vs tors. theta energy: -19.159
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: 2
=====================================
Write number: 130
Temperature: 1.221429
Total energy: -247.202879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.202879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.129708 (E_RNA)
where:
Base-Base interactions energy: -168.450
where: short stacking energy: -58.343
Base-Backbone interact. energy: -0.279
local terms energy: -79.401501
where:
bonds (distance) C4'-P energy: -19.351
bonds (distance) P-C4' energy: -17.725
flat angles C4'-P-C4' energy: -16.811
flat angles P-C4'-P energy: -11.787
tors. eta vs tors. theta energy: -13.728
Dist. restrs. and SS energy: 0.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 130
Temperature: 1.285714
Total energy: -197.684908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.684908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.593698 (E_RNA)
where:
Base-Base interactions energy: -143.117
where: short stacking energy: -55.924
Base-Backbone interact. energy: 1.991
local terms energy: -66.467859
where:
bonds (distance) C4'-P energy: -14.080
bonds (distance) P-C4' energy: -17.351
flat angles C4'-P-C4' energy: -14.001
flat angles P-C4'-P energy: -10.142
tors. eta vs tors. theta energy: -10.894
Dist. restrs. and SS energy: 9.909 (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: 4
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -198.857382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.857382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.342957 (E_RNA)
where:
Base-Base interactions energy: -139.816
where: short stacking energy: -51.424
Base-Backbone interact. energy: -0.814
local terms energy: -63.713518
where:
bonds (distance) C4'-P energy: -10.786
bonds (distance) P-C4' energy: -20.147
flat angles C4'-P-C4' energy: -14.593
flat angles P-C4'-P energy: -11.919
tors. eta vs tors. theta energy: -6.269
Dist. restrs. and SS energy: 5.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -341.287864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.287864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.455923 (E_RNA)
where:
Base-Base interactions energy: -243.241
where: short stacking energy: -94.366
Base-Backbone interact. energy: -1.195
local terms energy: -97.019946
where:
bonds (distance) C4'-P energy: -20.304
bonds (distance) P-C4' energy: -19.525
flat angles C4'-P-C4' energy: -21.078
flat angles P-C4'-P energy: -13.174
tors. eta vs tors. theta energy: -22.940
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: 1
=====================================
Write number: 131
Temperature: 0.964286
Total energy: -303.696992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.696992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.884981 (E_RNA)
where:
Base-Base interactions energy: -211.090
where: short stacking energy: -85.456
Base-Backbone interact. energy: -0.142
local terms energy: -92.652785
where:
bonds (distance) C4'-P energy: -20.986
bonds (distance) P-C4' energy: -17.396
flat angles C4'-P-C4' energy: -16.737
flat angles P-C4'-P energy: -16.379
tors. eta vs tors. theta energy: -21.154
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: 131
Temperature: 1.028571
Total energy: -307.227872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.227872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.352668 (E_RNA)
where:
Base-Base interactions energy: -216.864
where: short stacking energy: -81.013
Base-Backbone interact. energy: -0.623
local terms energy: -89.866297
where:
bonds (distance) C4'-P energy: -20.159
bonds (distance) P-C4' energy: -16.962
flat angles C4'-P-C4' energy: -18.446
flat angles P-C4'-P energy: -12.972
tors. eta vs tors. theta energy: -21.328
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: 6
=====================================
Write number: 131
Temperature: 1.092857
Total energy: -285.004401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.004401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.114304 (E_RNA)
where:
Base-Base interactions energy: -200.794
where: short stacking energy: -79.277
Base-Backbone interact. energy: -0.191
local terms energy: -84.130130
where:
bonds (distance) C4'-P energy: -18.220
bonds (distance) P-C4' energy: -21.461
flat angles C4'-P-C4' energy: -16.405
flat angles P-C4'-P energy: -14.225
tors. eta vs tors. theta energy: -13.817
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: 5, replica: 3
=====================================
Write number: 131
Temperature: 1.157143
Total energy: -242.582731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.582731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.810041 (E_RNA)
where:
Base-Base interactions energy: -176.644
where: short stacking energy: -59.658
Base-Backbone interact. energy: -1.263
local terms energy: -64.903612
where:
bonds (distance) C4'-P energy: -19.058
bonds (distance) P-C4' energy: -15.074
flat angles C4'-P-C4' energy: -13.250
flat angles P-C4'-P energy: -11.646
tors. eta vs tors. theta energy: -5.877
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: 131
Temperature: 1.221429
Total energy: -260.900864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.900864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.616758 (E_RNA)
where:
Base-Base interactions energy: -171.428
where: short stacking energy: -68.164
Base-Backbone interact. energy: -0.735
local terms energy: -89.453546
where:
bonds (distance) C4'-P energy: -17.632
bonds (distance) P-C4' energy: -22.603
flat angles C4'-P-C4' energy: -17.620
flat angles P-C4'-P energy: -11.511
tors. eta vs tors. theta energy: -20.089
Dist. restrs. and SS energy: 0.716 (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: 7
=====================================
Write number: 131
Temperature: 1.285714
Total energy: -199.816521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.816521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.465874 (E_RNA)
where:
Base-Base interactions energy: -145.658
where: short stacking energy: -56.491
Base-Backbone interact. energy: -0.852
local terms energy: -59.955231
where:
bonds (distance) C4'-P energy: -12.603
bonds (distance) P-C4' energy: -17.337
flat angles C4'-P-C4' energy: -9.282
flat angles P-C4'-P energy: -9.137
tors. eta vs tors. theta energy: -11.596
Dist. restrs. and SS energy: 6.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -224.159354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.159354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.462788 (E_RNA)
where:
Base-Base interactions energy: -158.527
where: short stacking energy: -61.144
Base-Backbone interact. energy: -0.245
local terms energy: -68.690834
where:
bonds (distance) C4'-P energy: -12.958
bonds (distance) P-C4' energy: -16.752
flat angles C4'-P-C4' energy: -18.925
flat angles P-C4'-P energy: -11.821
tors. eta vs tors. theta energy: -8.234
Dist. restrs. and SS energy: 3.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -330.432343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.432343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.603256 (E_RNA)
where:
Base-Base interactions energy: -233.959
where: short stacking energy: -87.073
Base-Backbone interact. energy: -0.050
local terms energy: -96.594552
where:
bonds (distance) C4'-P energy: -17.001
bonds (distance) P-C4' energy: -19.904
flat angles C4'-P-C4' energy: -21.981
flat angles P-C4'-P energy: -13.880
tors. eta vs tors. theta energy: -23.829
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 132
Temperature: 0.964286
Total energy: -308.422812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.422812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.678291 (E_RNA)
where:
Base-Base interactions energy: -216.296
where: short stacking energy: -93.434
Base-Backbone interact. energy: -0.221
local terms energy: -92.161115
where:
bonds (distance) C4'-P energy: -16.548
bonds (distance) P-C4' energy: -19.113
flat angles C4'-P-C4' energy: -21.090
flat angles P-C4'-P energy: -15.115
tors. eta vs tors. theta energy: -20.295
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: 3, replica: 6
=====================================
Write number: 132
Temperature: 1.028571
Total energy: -284.528999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.528999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.931611 (E_RNA)
where:
Base-Base interactions energy: -207.491
where: short stacking energy: -75.813
Base-Backbone interact. energy: 1.191
local terms energy: -78.632030
where:
bonds (distance) C4'-P energy: -14.786
bonds (distance) P-C4' energy: -15.590
flat angles C4'-P-C4' energy: -15.960
flat angles P-C4'-P energy: -13.017
tors. eta vs tors. theta energy: -19.280
Dist. restrs. and SS energy: 0.403 (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: 8
=====================================
Write number: 132
Temperature: 1.092857
Total energy: -300.634069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.634069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.715595 (E_RNA)
where:
Base-Base interactions energy: -210.738
where: short stacking energy: -80.498
Base-Backbone interact. energy: -0.499
local terms energy: -89.478733
where:
bonds (distance) C4'-P energy: -19.455
bonds (distance) P-C4' energy: -20.802
flat angles C4'-P-C4' energy: -19.122
flat angles P-C4'-P energy: -10.623
tors. eta vs tors. theta energy: -19.477
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: 3
=====================================
Write number: 132
Temperature: 1.157143
Total energy: -238.434795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.434795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.723480 (E_RNA)
where:
Base-Base interactions energy: -162.209
where: short stacking energy: -56.981
Base-Backbone interact. energy: -0.487
local terms energy: -76.027429
where:
bonds (distance) C4'-P energy: -17.653
bonds (distance) P-C4' energy: -20.267
flat angles C4'-P-C4' energy: -15.631
flat angles P-C4'-P energy: -13.392
tors. eta vs tors. theta energy: -9.084
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: 6, replica: 2
=====================================
Write number: 132
Temperature: 1.221429
Total energy: -250.365560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.365560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.027887 (E_RNA)
where:
Base-Base interactions energy: -171.543
where: short stacking energy: -64.683
Base-Backbone interact. energy: -0.727
local terms energy: -78.758479
where:
bonds (distance) C4'-P energy: -17.248
bonds (distance) P-C4' energy: -19.811
flat angles C4'-P-C4' energy: -14.910
flat angles P-C4'-P energy: -12.091
tors. eta vs tors. theta energy: -14.699
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 132
Temperature: 1.285714
Total energy: -191.459303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.459303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.160611 (E_RNA)
where:
Base-Base interactions energy: -139.110
where: short stacking energy: -55.626
Base-Backbone interact. energy: 0.057
local terms energy: -62.107419
where:
bonds (distance) C4'-P energy: -13.141
bonds (distance) P-C4' energy: -16.840
flat angles C4'-P-C4' energy: -12.178
flat angles P-C4'-P energy: -10.882
tors. eta vs tors. theta energy: -9.066
Dist. restrs. and SS energy: 9.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 132
Temperature: 1.350000
Total energy: -227.191987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.191987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.090539 (E_RNA)
where:
Base-Base interactions energy: -173.012
where: short stacking energy: -57.743
Base-Backbone interact. energy: 0.090
local terms energy: -55.168721
where:
bonds (distance) C4'-P energy: -13.543
bonds (distance) P-C4' energy: -13.094
flat angles C4'-P-C4' energy: -15.360
flat angles P-C4'-P energy: -5.136
tors. eta vs tors. theta energy: -8.036
Dist. restrs. and SS energy: 0.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 133
Temperature: 0.900000
Total energy: -334.440194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.440194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.446080 (E_RNA)
where:
Base-Base interactions energy: -235.498
where: short stacking energy: -98.433
Base-Backbone interact. energy: -1.778
local terms energy: -97.170337
where:
bonds (distance) C4'-P energy: -14.175
bonds (distance) P-C4' energy: -22.412
flat angles C4'-P-C4' energy: -23.093
flat angles P-C4'-P energy: -16.481
tors. eta vs tors. theta energy: -21.010
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: 6
=====================================
Write number: 133
Temperature: 0.964286
Total energy: -290.453533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.453533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.576325 (E_RNA)
where:
Base-Base interactions energy: -211.585
where: short stacking energy: -82.392
Base-Backbone interact. energy: -0.119
local terms energy: -78.872157
where:
bonds (distance) C4'-P energy: -16.234
bonds (distance) P-C4' energy: -18.697
flat angles C4'-P-C4' energy: -14.095
flat angles P-C4'-P energy: -14.491
tors. eta vs tors. theta energy: -15.356
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: 1
=====================================
Write number: 133
Temperature: 1.028571
Total energy: -289.725499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.725499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.977087 (E_RNA)
where:
Base-Base interactions energy: -203.603
where: short stacking energy: -78.151
Base-Backbone interact. energy: 2.579
local terms energy: -88.952790
where:
bonds (distance) C4'-P energy: -18.079
bonds (distance) P-C4' energy: -20.778
flat angles C4'-P-C4' energy: -20.233
flat angles P-C4'-P energy: -12.217
tors. eta vs tors. theta energy: -17.646
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 133
Temperature: 1.092857
Total energy: -318.021969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.021969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.021969 (E_RNA)
where:
Base-Base interactions energy: -227.183
where: short stacking energy: -83.635
Base-Backbone interact. energy: -0.241
local terms energy: -90.597892
where:
bonds (distance) C4'-P energy: -19.476
bonds (distance) P-C4' energy: -15.238
flat angles C4'-P-C4' energy: -18.955
flat angles P-C4'-P energy: -14.803
tors. eta vs tors. theta energy: -22.126
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: 133
Temperature: 1.157143
Total energy: -230.864596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.864596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.030430 (E_RNA)
where:
Base-Base interactions energy: -172.486
where: short stacking energy: -60.081
Base-Backbone interact. energy: -0.933
local terms energy: -57.611869
where:
bonds (distance) C4'-P energy: -15.916
bonds (distance) P-C4' energy: -12.621
flat angles C4'-P-C4' energy: -12.193
flat angles P-C4'-P energy: -4.634
tors. eta vs tors. theta energy: -12.248
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: 2
=====================================
Write number: 133
Temperature: 1.221429
Total energy: -245.146178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.146178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.831012 (E_RNA)
where:
Base-Base interactions energy: -169.679
where: short stacking energy: -64.902
Base-Backbone interact. energy: -0.644
local terms energy: -75.507976
where:
bonds (distance) C4'-P energy: -15.628
bonds (distance) P-C4' energy: -17.510
flat angles C4'-P-C4' energy: -16.254
flat angles P-C4'-P energy: -11.315
tors. eta vs tors. theta energy: -14.802
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 133
Temperature: 1.285714
Total energy: -174.000380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.000380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.537449 (E_RNA)
where:
Base-Base interactions energy: -124.009
where: short stacking energy: -45.872
Base-Backbone interact. energy: 2.150
local terms energy: -64.678735
where:
bonds (distance) C4'-P energy: -14.182
bonds (distance) P-C4' energy: -16.249
flat angles C4'-P-C4' energy: -17.413
flat angles P-C4'-P energy: -9.494
tors. eta vs tors. theta energy: -7.341
Dist. restrs. and SS energy: 12.537 (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: 4
=====================================
Write number: 133
Temperature: 1.350000
Total energy: -211.348756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.348756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.681677 (E_RNA)
where:
Base-Base interactions energy: -156.688
where: short stacking energy: -56.734
Base-Backbone interact. energy: 1.297
local terms energy: -60.290603
where:
bonds (distance) C4'-P energy: -13.571
bonds (distance) P-C4' energy: -15.823
flat angles C4'-P-C4' energy: -15.644
flat angles P-C4'-P energy: -13.632
tors. eta vs tors. theta energy: -1.620
Dist. restrs. and SS energy: 4.333 (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: 5
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -331.032824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.032824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.037167 (E_RNA)
where:
Base-Base interactions energy: -233.028
where: short stacking energy: -99.407
Base-Backbone interact. energy: -1.018
local terms energy: -96.991644
where:
bonds (distance) C4'-P energy: -22.759
bonds (distance) P-C4' energy: -16.054
flat angles C4'-P-C4' energy: -19.942
flat angles P-C4'-P energy: -14.423
tors. eta vs tors. theta energy: -23.814
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: 6
=====================================
Write number: 134
Temperature: 0.964286
Total energy: -277.727422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.727422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.778433 (E_RNA)
where:
Base-Base interactions energy: -201.017
where: short stacking energy: -74.039
Base-Backbone interact. energy: -0.114
local terms energy: -76.646778
where:
bonds (distance) C4'-P energy: -16.436
bonds (distance) P-C4' energy: -20.024
flat angles C4'-P-C4' energy: -14.270
flat angles P-C4'-P energy: -10.908
tors. eta vs tors. theta energy: -15.010
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: 8
=====================================
Write number: 134
Temperature: 1.028571
Total energy: -320.403484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.403484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.456210 (E_RNA)
where:
Base-Base interactions energy: -227.495
where: short stacking energy: -92.438
Base-Backbone interact. energy: -0.437
local terms energy: -92.523970
where:
bonds (distance) C4'-P energy: -16.197
bonds (distance) P-C4' energy: -18.491
flat angles C4'-P-C4' energy: -20.962
flat angles P-C4'-P energy: -14.682
tors. eta vs tors. theta energy: -22.192
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: 1
=====================================
Write number: 134
Temperature: 1.092857
Total energy: -298.919013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.919013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.105431 (E_RNA)
where:
Base-Base interactions energy: -210.724
where: short stacking energy: -89.432
Base-Backbone interact. energy: -0.059
local terms energy: -88.321623
where:
bonds (distance) C4'-P energy: -12.957
bonds (distance) P-C4' energy: -20.112
flat angles C4'-P-C4' energy: -20.190
flat angles P-C4'-P energy: -13.032
tors. eta vs tors. theta energy: -22.031
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: 3
=====================================
Write number: 134
Temperature: 1.157143
Total energy: -247.822546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.822546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.067863 (E_RNA)
where:
Base-Base interactions energy: -168.622
where: short stacking energy: -63.068
Base-Backbone interact. energy: -0.456
local terms energy: -78.989709
where:
bonds (distance) C4'-P energy: -21.128
bonds (distance) P-C4' energy: -15.893
flat angles C4'-P-C4' energy: -16.421
flat angles P-C4'-P energy: -13.763
tors. eta vs tors. theta energy: -11.785
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: 6, replica: 2
=====================================
Write number: 134
Temperature: 1.221429
Total energy: -242.269731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.269731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.751716 (E_RNA)
where:
Base-Base interactions energy: -173.931
where: short stacking energy: -61.454
Base-Backbone interact. energy: -0.247
local terms energy: -68.573577
where:
bonds (distance) C4'-P energy: -18.146
bonds (distance) P-C4' energy: -12.334
flat angles C4'-P-C4' energy: -17.288
flat angles P-C4'-P energy: -7.259
tors. eta vs tors. theta energy: -13.547
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 134
Temperature: 1.285714
Total energy: -236.262861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.262861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.880699 (E_RNA)
where:
Base-Base interactions energy: -164.771
where: short stacking energy: -60.796
Base-Backbone interact. energy: 2.913
local terms energy: -75.022551
where:
bonds (distance) C4'-P energy: -12.317
bonds (distance) P-C4' energy: -20.602
flat angles C4'-P-C4' energy: -17.490
flat angles P-C4'-P energy: -8.999
tors. eta vs tors. theta energy: -15.615
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: 8, replica: 7
=====================================
Write number: 134
Temperature: 1.350000
Total energy: -177.754056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.754056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.673174 (E_RNA)
where:
Base-Base interactions energy: -125.293
where: short stacking energy: -55.310
Base-Backbone interact. energy: 0.086
local terms energy: -66.466264
where:
bonds (distance) C4'-P energy: -17.703
bonds (distance) P-C4' energy: -12.570
flat angles C4'-P-C4' energy: -20.718
flat angles P-C4'-P energy: -2.740
tors. eta vs tors. theta energy: -12.736
Dist. restrs. and SS energy: 13.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -327.655339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.655339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.896277 (E_RNA)
where:
Base-Base interactions energy: -226.041
where: short stacking energy: -93.938
Base-Backbone interact. energy: -0.417
local terms energy: -101.438271
where:
bonds (distance) C4'-P energy: -20.051
bonds (distance) P-C4' energy: -18.822
flat angles C4'-P-C4' energy: -22.041
flat angles P-C4'-P energy: -15.544
tors. eta vs tors. theta energy: -24.981
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: 2, replica: 8
=====================================
Write number: 135
Temperature: 0.964286
Total energy: -315.023628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.023628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.166532 (E_RNA)
where:
Base-Base interactions energy: -224.018
where: short stacking energy: -84.971
Base-Backbone interact. energy: -0.767
local terms energy: -90.381058
where:
bonds (distance) C4'-P energy: -17.551
bonds (distance) P-C4' energy: -18.670
flat angles C4'-P-C4' energy: -20.291
flat angles P-C4'-P energy: -15.601
tors. eta vs tors. theta energy: -18.268
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 135
Temperature: 1.028571
Total energy: -277.629318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.629318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.734099 (E_RNA)
where:
Base-Base interactions energy: -201.521
where: short stacking energy: -73.769
Base-Backbone interact. energy: -0.384
local terms energy: -75.829091
where:
bonds (distance) C4'-P energy: -11.022
bonds (distance) P-C4' energy: -18.645
flat angles C4'-P-C4' energy: -17.854
flat angles P-C4'-P energy: -14.981
tors. eta vs tors. theta energy: -13.328
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 135
Temperature: 1.092857
Total energy: -295.897373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.897373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.897373 (E_RNA)
where:
Base-Base interactions energy: -206.268
where: short stacking energy: -82.652
Base-Backbone interact. energy: -0.286
local terms energy: -89.343441
where:
bonds (distance) C4'-P energy: -18.909
bonds (distance) P-C4' energy: -19.562
flat angles C4'-P-C4' energy: -19.071
flat angles P-C4'-P energy: -11.756
tors. eta vs tors. theta energy: -20.045
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: 135
Temperature: 1.157143
Total energy: -243.293183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.293183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.515513 (E_RNA)
where:
Base-Base interactions energy: -175.025
where: short stacking energy: -65.080
Base-Backbone interact. energy: -0.383
local terms energy: -68.107581
where:
bonds (distance) C4'-P energy: -7.272
bonds (distance) P-C4' energy: -20.293
flat angles C4'-P-C4' energy: -17.230
flat angles P-C4'-P energy: -14.086
tors. eta vs tors. theta energy: -9.226
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: 6, replica: 4
=====================================
Write number: 135
Temperature: 1.221429
Total energy: -239.982684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.982684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.631278 (E_RNA)
where:
Base-Base interactions energy: -167.874
where: short stacking energy: -73.427
Base-Backbone interact. energy: 0.594
local terms energy: -74.350688
where:
bonds (distance) C4'-P energy: -18.283
bonds (distance) P-C4' energy: -13.972
flat angles C4'-P-C4' energy: -17.354
flat angles P-C4'-P energy: -9.001
tors. eta vs tors. theta energy: -15.740
Dist. restrs. and SS energy: 1.649 (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: 135
Temperature: 1.285714
Total energy: -248.273303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.273303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.529706 (E_RNA)
where:
Base-Base interactions energy: -178.531
where: short stacking energy: -67.488
Base-Backbone interact. energy: -0.780
local terms energy: -69.218973
where:
bonds (distance) C4'-P energy: -15.849
bonds (distance) P-C4' energy: -14.279
flat angles C4'-P-C4' energy: -15.662
flat angles P-C4'-P energy: -9.467
tors. eta vs tors. theta energy: -13.963
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: 8, replica: 7
=====================================
Write number: 135
Temperature: 1.350000
Total energy: -195.849918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.849918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.526603 (E_RNA)
where:
Base-Base interactions energy: -141.904
where: short stacking energy: -61.720
Base-Backbone interact. energy: -0.521
local terms energy: -60.100981
where:
bonds (distance) C4'-P energy: -16.917
bonds (distance) P-C4' energy: -7.669
flat angles C4'-P-C4' energy: -15.541
flat angles P-C4'-P energy: -5.220
tors. eta vs tors. theta energy: -14.755
Dist. restrs. and SS energy: 6.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -341.254293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.254293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.271766 (E_RNA)
where:
Base-Base interactions energy: -243.058
where: short stacking energy: -93.997
Base-Backbone interact. energy: 0.258
local terms energy: -98.471403
where:
bonds (distance) C4'-P energy: -18.486
bonds (distance) P-C4' energy: -20.504
flat angles C4'-P-C4' energy: -20.015
flat angles P-C4'-P energy: -16.621
tors. eta vs tors. theta energy: -22.846
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: 136
Temperature: 0.964286
Total energy: -322.630740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.630740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.754981 (E_RNA)
where:
Base-Base interactions energy: -247.912
where: short stacking energy: -95.973
Base-Backbone interact. energy: -0.604
local terms energy: -74.239581
where:
bonds (distance) C4'-P energy: -11.581
bonds (distance) P-C4' energy: -12.928
flat angles C4'-P-C4' energy: -16.671
flat angles P-C4'-P energy: -11.165
tors. eta vs tors. theta energy: -21.894
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: 1
=====================================
Write number: 136
Temperature: 1.028571
Total energy: -294.336543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.336543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.379014 (E_RNA)
where:
Base-Base interactions energy: -207.028
where: short stacking energy: -82.128
Base-Backbone interact. energy: -0.122
local terms energy: -87.229260
where:
bonds (distance) C4'-P energy: -17.500
bonds (distance) P-C4' energy: -14.426
flat angles C4'-P-C4' energy: -19.033
flat angles P-C4'-P energy: -17.324
tors. eta vs tors. theta energy: -18.945
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: 136
Temperature: 1.092857
Total energy: -282.823995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.823995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.828835 (E_RNA)
where:
Base-Base interactions energy: -198.166
where: short stacking energy: -70.487
Base-Backbone interact. energy: 2.973
local terms energy: -87.636142
where:
bonds (distance) C4'-P energy: -21.943
bonds (distance) P-C4' energy: -22.433
flat angles C4'-P-C4' energy: -15.467
flat angles P-C4'-P energy: -11.278
tors. eta vs tors. theta energy: -16.514
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: 4
=====================================
Write number: 136
Temperature: 1.157143
Total energy: -236.790745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.790745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.410661 (E_RNA)
where:
Base-Base interactions energy: -162.331
where: short stacking energy: -65.313
Base-Backbone interact. energy: -0.613
local terms energy: -74.466819
where:
bonds (distance) C4'-P energy: -16.648
bonds (distance) P-C4' energy: -20.729
flat angles C4'-P-C4' energy: -12.624
flat angles P-C4'-P energy: -8.877
tors. eta vs tors. theta energy: -15.589
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 136
Temperature: 1.221429
Total energy: -224.198868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.198868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.609150 (E_RNA)
where:
Base-Base interactions energy: -161.286
where: short stacking energy: -58.997
Base-Backbone interact. energy: 2.046
local terms energy: -65.369137
where:
bonds (distance) C4'-P energy: -15.087
bonds (distance) P-C4' energy: -15.925
flat angles C4'-P-C4' energy: -15.082
flat angles P-C4'-P energy: -12.624
tors. eta vs tors. theta energy: -6.651
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: 7, replica: 7
=====================================
Write number: 136
Temperature: 1.285714
Total energy: -192.614863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.614863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.618739 (E_RNA)
where:
Base-Base interactions energy: -128.801
where: short stacking energy: -52.809
Base-Backbone interact. energy: -0.297
local terms energy: -71.520801
where:
bonds (distance) C4'-P energy: -16.416
bonds (distance) P-C4' energy: -15.565
flat angles C4'-P-C4' energy: -19.182
flat angles P-C4'-P energy: -6.658
tors. eta vs tors. theta energy: -13.700
Dist. restrs. and SS energy: 8.004 (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: 2
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -234.993442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.993442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.039612 (E_RNA)
where:
Base-Base interactions energy: -163.159
where: short stacking energy: -60.798
Base-Backbone interact. energy: -1.017
local terms energy: -70.863581
where:
bonds (distance) C4'-P energy: -13.102
bonds (distance) P-C4' energy: -18.436
flat angles C4'-P-C4' energy: -11.711
flat angles P-C4'-P energy: -12.238
tors. eta vs tors. theta energy: -15.377
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: 1, replica: 5
=====================================
Write number: 137
Temperature: 0.900000
Total energy: -332.415699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.415699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.461710 (E_RNA)
where:
Base-Base interactions energy: -238.720
where: short stacking energy: -95.815
Base-Backbone interact. energy: -0.068
local terms energy: -93.673469
where:
bonds (distance) C4'-P energy: -20.722
bonds (distance) P-C4' energy: -16.253
flat angles C4'-P-C4' energy: -18.536
flat angles P-C4'-P energy: -14.489
tors. eta vs tors. theta energy: -23.673
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: 137
Temperature: 0.964286
Total energy: -335.650705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.650705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.737156 (E_RNA)
where:
Base-Base interactions energy: -244.752
where: short stacking energy: -93.818
Base-Backbone interact. energy: -0.907
local terms energy: -90.078312
where:
bonds (distance) C4'-P energy: -19.534
bonds (distance) P-C4' energy: -17.554
flat angles C4'-P-C4' energy: -20.544
flat angles P-C4'-P energy: -10.491
tors. eta vs tors. theta energy: -21.955
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: 137
Temperature: 1.028571
Total energy: -301.007315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.007315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.129343 (E_RNA)
where:
Base-Base interactions energy: -204.209
where: short stacking energy: -82.187
Base-Backbone interact. energy: -0.240
local terms energy: -96.680395
where:
bonds (distance) C4'-P energy: -20.005
bonds (distance) P-C4' energy: -20.365
flat angles C4'-P-C4' energy: -20.139
flat angles P-C4'-P energy: -16.353
tors. eta vs tors. theta energy: -19.818
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: 6
=====================================
Write number: 137
Temperature: 1.092857
Total energy: -278.803845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.803845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.902159 (E_RNA)
where:
Base-Base interactions energy: -200.041
where: short stacking energy: -73.856
Base-Backbone interact. energy: -0.351
local terms energy: -78.509543
where:
bonds (distance) C4'-P energy: -12.017
bonds (distance) P-C4' energy: -19.887
flat angles C4'-P-C4' energy: -16.600
flat angles P-C4'-P energy: -16.224
tors. eta vs tors. theta energy: -13.782
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: 137
Temperature: 1.157143
Total energy: -254.667190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.667190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.521412 (E_RNA)
where:
Base-Base interactions energy: -169.723
where: short stacking energy: -65.739
Base-Backbone interact. energy: -1.823
local terms energy: -83.975133
where:
bonds (distance) C4'-P energy: -18.992
bonds (distance) P-C4' energy: -19.856
flat angles C4'-P-C4' energy: -13.931
flat angles P-C4'-P energy: -14.938
tors. eta vs tors. theta energy: -16.258
Dist. restrs. and SS energy: 0.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 137
Temperature: 1.221429
Total energy: -234.905597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.905597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.253263 (E_RNA)
where:
Base-Base interactions energy: -167.550
where: short stacking energy: -61.495
Base-Backbone interact. energy: 1.937
local terms energy: -69.639817
where:
bonds (distance) C4'-P energy: -19.322
bonds (distance) P-C4' energy: -15.658
flat angles C4'-P-C4' energy: -11.594
flat angles P-C4'-P energy: -13.841
tors. eta vs tors. theta energy: -9.225
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: 7
=====================================
Write number: 137
Temperature: 1.285714
Total energy: -196.198963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.198963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.300579 (E_RNA)
where:
Base-Base interactions energy: -139.655
where: short stacking energy: -60.446
Base-Backbone interact. energy: -0.191
local terms energy: -62.454098
where:
bonds (distance) C4'-P energy: -9.105
bonds (distance) P-C4' energy: -15.240
flat angles C4'-P-C4' energy: -13.846
flat angles P-C4'-P energy: -13.542
tors. eta vs tors. theta energy: -10.721
Dist. restrs. and SS energy: 6.102 (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: 2
=====================================
Write number: 137
Temperature: 1.350000
Total energy: -237.142713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.142713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.346731 (E_RNA)
where:
Base-Base interactions energy: -164.758
where: short stacking energy: -68.453
Base-Backbone interact. energy: -0.246
local terms energy: -72.342156
where:
bonds (distance) C4'-P energy: -11.895
bonds (distance) P-C4' energy: -13.734
flat angles C4'-P-C4' energy: -18.062
flat angles P-C4'-P energy: -13.216
tors. eta vs tors. theta energy: -15.435
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: 1, replica: 5
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -334.634242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.634242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.634242 (E_RNA)
where:
Base-Base interactions energy: -242.450
where: short stacking energy: -99.889
Base-Backbone interact. energy: -0.566
local terms energy: -91.618174
where:
bonds (distance) C4'-P energy: -19.588
bonds (distance) P-C4' energy: -22.388
flat angles C4'-P-C4' energy: -16.189
flat angles P-C4'-P energy: -10.382
tors. eta vs tors. theta energy: -23.070
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: 138
Temperature: 0.964286
Total energy: -328.323675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.323675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.354684 (E_RNA)
where:
Base-Base interactions energy: -241.868
where: short stacking energy: -97.052
Base-Backbone interact. energy: -0.682
local terms energy: -85.805108
where:
bonds (distance) C4'-P energy: -11.192
bonds (distance) P-C4' energy: -15.065
flat angles C4'-P-C4' energy: -22.051
flat angles P-C4'-P energy: -14.102
tors. eta vs tors. theta energy: -23.395
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: 1
=====================================
Write number: 138
Temperature: 1.028571
Total energy: -289.755577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.755577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.762516 (E_RNA)
where:
Base-Base interactions energy: -194.887
where: short stacking energy: -73.087
Base-Backbone interact. energy: 0.745
local terms energy: -95.620499
where:
bonds (distance) C4'-P energy: -20.623
bonds (distance) P-C4' energy: -21.060
flat angles C4'-P-C4' energy: -20.097
flat angles P-C4'-P energy: -10.532
tors. eta vs tors. theta energy: -23.309
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: 6
=====================================
Write number: 138
Temperature: 1.092857
Total energy: -284.817830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.817830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.908542 (E_RNA)
where:
Base-Base interactions energy: -205.837
where: short stacking energy: -74.189
Base-Backbone interact. energy: -0.767
local terms energy: -78.304883
where:
bonds (distance) C4'-P energy: -20.000
bonds (distance) P-C4' energy: -19.746
flat angles C4'-P-C4' energy: -12.768
flat angles P-C4'-P energy: -10.811
tors. eta vs tors. theta energy: -14.979
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 138
Temperature: 1.157143
Total energy: -268.843060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.843060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.240655 (E_RNA)
where:
Base-Base interactions energy: -191.659
where: short stacking energy: -71.219
Base-Backbone interact. energy: -0.335
local terms energy: -79.245981
where:
bonds (distance) C4'-P energy: -22.576
bonds (distance) P-C4' energy: -15.429
flat angles C4'-P-C4' energy: -14.840
flat angles P-C4'-P energy: -10.573
tors. eta vs tors. theta energy: -15.828
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: 6, replica: 3
=====================================
Write number: 138
Temperature: 1.221429
Total energy: -255.322154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.322154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.599259 (E_RNA)
where:
Base-Base interactions energy: -185.409
where: short stacking energy: -66.416
Base-Backbone interact. energy: -0.640
local terms energy: -69.550539
where:
bonds (distance) C4'-P energy: -14.421
bonds (distance) P-C4' energy: -17.046
flat angles C4'-P-C4' energy: -17.519
flat angles P-C4'-P energy: -7.785
tors. eta vs tors. theta energy: -12.779
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: 2
=====================================
Write number: 138
Temperature: 1.285714
Total energy: -252.834824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.834824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.049299 (E_RNA)
where:
Base-Base interactions energy: -174.358
where: short stacking energy: -71.755
Base-Backbone interact. energy: -0.309
local terms energy: -78.382200
where:
bonds (distance) C4'-P energy: -15.327
bonds (distance) P-C4' energy: -14.007
flat angles C4'-P-C4' energy: -17.480
flat angles P-C4'-P energy: -14.421
tors. eta vs tors. theta energy: -17.146
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: 8, replica: 7
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -200.019748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.019748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.879977 (E_RNA)
where:
Base-Base interactions energy: -142.006
where: short stacking energy: -62.415
Base-Backbone interact. energy: -0.031
local terms energy: -63.843493
where:
bonds (distance) C4'-P energy: -14.027
bonds (distance) P-C4' energy: -15.753
flat angles C4'-P-C4' energy: -14.188
flat angles P-C4'-P energy: -8.899
tors. eta vs tors. theta energy: -10.976
Dist. restrs. and SS energy: 5.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -344.460862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.460862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.529273 (E_RNA)
where:
Base-Base interactions energy: -244.513
where: short stacking energy: -101.435
Base-Backbone interact. energy: -0.499
local terms energy: -99.517348
where:
bonds (distance) C4'-P energy: -20.841
bonds (distance) P-C4' energy: -17.451
flat angles C4'-P-C4' energy: -22.790
flat angles P-C4'-P energy: -13.945
tors. eta vs tors. theta energy: -24.491
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 139
Temperature: 0.964286
Total energy: -327.647968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.647968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.667544 (E_RNA)
where:
Base-Base interactions energy: -240.154
where: short stacking energy: -98.649
Base-Backbone interact. energy: -0.985
local terms energy: -86.528566
where:
bonds (distance) C4'-P energy: -17.207
bonds (distance) P-C4' energy: -20.968
flat angles C4'-P-C4' energy: -14.278
flat angles P-C4'-P energy: -11.985
tors. eta vs tors. theta energy: -22.090
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: 1
=====================================
Write number: 139
Temperature: 1.028571
Total energy: -298.588614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.588614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.688291 (E_RNA)
where:
Base-Base interactions energy: -209.656
where: short stacking energy: -78.574
Base-Backbone interact. energy: -0.237
local terms energy: -88.795774
where:
bonds (distance) C4'-P energy: -20.448
bonds (distance) P-C4' energy: -16.864
flat angles C4'-P-C4' energy: -19.341
flat angles P-C4'-P energy: -13.359
tors. eta vs tors. theta energy: -18.783
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: 139
Temperature: 1.092857
Total energy: -263.386693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.386693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.574869 (E_RNA)
where:
Base-Base interactions energy: -183.063
where: short stacking energy: -75.527
Base-Backbone interact. energy: -0.807
local terms energy: -82.704277
where:
bonds (distance) C4'-P energy: -19.607
bonds (distance) P-C4' energy: -15.552
flat angles C4'-P-C4' energy: -21.078
flat angles P-C4'-P energy: -13.249
tors. eta vs tors. theta energy: -13.219
Dist. restrs. and SS energy: 3.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 139
Temperature: 1.157143
Total energy: -267.811832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.811832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.028123 (E_RNA)
where:
Base-Base interactions energy: -187.152
where: short stacking energy: -65.688
Base-Backbone interact. energy: -0.250
local terms energy: -80.625800
where:
bonds (distance) C4'-P energy: -14.172
bonds (distance) P-C4' energy: -22.600
flat angles C4'-P-C4' energy: -14.905
flat angles P-C4'-P energy: -16.297
tors. eta vs tors. theta energy: -12.652
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: 6, replica: 2
=====================================
Write number: 139
Temperature: 1.221429
Total energy: -247.152626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.152626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.219029 (E_RNA)
where:
Base-Base interactions energy: -179.675
where: short stacking energy: -59.655
Base-Backbone interact. energy: 0.170
local terms energy: -67.713952
where:
bonds (distance) C4'-P energy: -10.466
bonds (distance) P-C4' energy: -18.294
flat angles C4'-P-C4' energy: -17.530
flat angles P-C4'-P energy: -6.135
tors. eta vs tors. theta energy: -15.288
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: 3
=====================================
Write number: 139
Temperature: 1.285714
Total energy: -215.803281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.803281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.942491 (E_RNA)
where:
Base-Base interactions energy: -157.596
where: short stacking energy: -52.990
Base-Backbone interact. energy: -0.018
local terms energy: -62.328752
where:
bonds (distance) C4'-P energy: -15.323
bonds (distance) P-C4' energy: -13.246
flat angles C4'-P-C4' energy: -18.996
flat angles P-C4'-P energy: -9.477
tors. eta vs tors. theta energy: -5.286
Dist. restrs. and SS energy: 4.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -206.093261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.093261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.698809 (E_RNA)
where:
Base-Base interactions energy: -143.530
where: short stacking energy: -64.284
Base-Backbone interact. energy: -0.046
local terms energy: -68.123497
where:
bonds (distance) C4'-P energy: -15.413
bonds (distance) P-C4' energy: -20.774
flat angles C4'-P-C4' energy: -12.943
flat angles P-C4'-P energy: -7.370
tors. eta vs tors. theta energy: -11.623
Dist. restrs. and SS energy: 5.606 (S_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: 140
Temperature: 0.900000
Total energy: -335.076609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.076609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.162517 (E_RNA)
where:
Base-Base interactions energy: -237.939
where: short stacking energy: -94.265
Base-Backbone interact. energy: -0.372
local terms energy: -96.851549
where:
bonds (distance) C4'-P energy: -19.588
bonds (distance) P-C4' energy: -19.422
flat angles C4'-P-C4' energy: -22.280
flat angles P-C4'-P energy: -13.326
tors. eta vs tors. theta energy: -22.236
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: 140
Temperature: 0.964286
Total energy: -338.747920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.747920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.747920 (E_RNA)
where:
Base-Base interactions energy: -250.693
where: short stacking energy: -95.806
Base-Backbone interact. energy: -0.041
local terms energy: -88.013627
where:
bonds (distance) C4'-P energy: -18.354
bonds (distance) P-C4' energy: -19.873
flat angles C4'-P-C4' energy: -17.149
flat angles P-C4'-P energy: -7.549
tors. eta vs tors. theta energy: -25.089
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: 1
=====================================
Write number: 140
Temperature: 1.028571
Total energy: -291.863296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.863296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.127274 (E_RNA)
where:
Base-Base interactions energy: -202.115
where: short stacking energy: -72.610
Base-Backbone interact. energy: 0.527
local terms energy: -90.539592
where:
bonds (distance) C4'-P energy: -14.968
bonds (distance) P-C4' energy: -20.439
flat angles C4'-P-C4' energy: -22.761
flat angles P-C4'-P energy: -14.713
tors. eta vs tors. theta energy: -17.659
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 140
Temperature: 1.092857
Total energy: -275.486712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.486712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.145258 (E_RNA)
where:
Base-Base interactions energy: -194.877
where: short stacking energy: -72.887
Base-Backbone interact. energy: -0.613
local terms energy: -81.654868
where:
bonds (distance) C4'-P energy: -16.466
bonds (distance) P-C4' energy: -18.778
flat angles C4'-P-C4' energy: -21.541
flat angles P-C4'-P energy: -12.603
tors. eta vs tors. theta energy: -12.266
Dist. restrs. and SS energy: 1.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 140
Temperature: 1.157143
Total energy: -262.876242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.876242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.032696 (E_RNA)
where:
Base-Base interactions energy: -177.192
where: short stacking energy: -69.569
Base-Backbone interact. energy: -0.333
local terms energy: -85.507676
where:
bonds (distance) C4'-P energy: -18.892
bonds (distance) P-C4' energy: -19.415
flat angles C4'-P-C4' energy: -17.842
flat angles P-C4'-P energy: -15.755
tors. eta vs tors. theta energy: -13.603
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: 140
Temperature: 1.221429
Total energy: -243.824549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.824549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.969955 (E_RNA)
where:
Base-Base interactions energy: -186.818
where: short stacking energy: -59.476
Base-Backbone interact. energy: 0.916
local terms energy: -58.067309
where:
bonds (distance) C4'-P energy: -12.531
bonds (distance) P-C4' energy: -17.424
flat angles C4'-P-C4' energy: -10.067
flat angles P-C4'-P energy: -7.414
tors. eta vs tors. theta energy: -10.631
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: 7, replica: 7
=====================================
Write number: 140
Temperature: 1.285714
Total energy: -219.085016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.085016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.337241 (E_RNA)
where:
Base-Base interactions energy: -162.684
where: short stacking energy: -62.597
Base-Backbone interact. energy: 0.167
local terms energy: -61.820426
where:
bonds (distance) C4'-P energy: -11.012
bonds (distance) P-C4' energy: -15.584
flat angles C4'-P-C4' energy: -14.619
flat angles P-C4'-P energy: -9.038
tors. eta vs tors. theta energy: -11.568
Dist. restrs. and SS energy: 5.252 (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: 140
Temperature: 1.350000
Total energy: -211.255114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.255114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.405140 (E_RNA)
where:
Base-Base interactions energy: -165.428
where: short stacking energy: -59.231
Base-Backbone interact. energy: -0.129
local terms energy: -45.848234
where:
bonds (distance) C4'-P energy: -11.458
bonds (distance) P-C4' energy: -13.953
flat angles C4'-P-C4' energy: -7.341
flat angles P-C4'-P energy: -5.358
tors. eta vs tors. theta energy: -7.738
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: 1, replica: 8
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -322.020075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.020075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.025085 (E_RNA)
where:
Base-Base interactions energy: -232.674
where: short stacking energy: -91.314
Base-Backbone interact. energy: -0.609
local terms energy: -88.742678
where:
bonds (distance) C4'-P energy: -16.318
bonds (distance) P-C4' energy: -20.855
flat angles C4'-P-C4' energy: -17.761
flat angles P-C4'-P energy: -12.922
tors. eta vs tors. theta energy: -20.887
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: 141
Temperature: 0.964286
Total energy: -332.830261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.830261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.028177 (E_RNA)
where:
Base-Base interactions energy: -237.038
where: short stacking energy: -94.428
Base-Backbone interact. energy: -0.423
local terms energy: -95.567600
where:
bonds (distance) C4'-P energy: -21.505
bonds (distance) P-C4' energy: -20.696
flat angles C4'-P-C4' energy: -18.322
flat angles P-C4'-P energy: -12.816
tors. eta vs tors. theta energy: -22.228
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 141
Temperature: 1.028571
Total energy: -277.482457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.482457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.578271 (E_RNA)
where:
Base-Base interactions energy: -204.564
where: short stacking energy: -80.790
Base-Backbone interact. energy: -0.033
local terms energy: -72.980792
where:
bonds (distance) C4'-P energy: -19.571
bonds (distance) P-C4' energy: -12.580
flat angles C4'-P-C4' energy: -16.546
flat angles P-C4'-P energy: -10.032
tors. eta vs tors. theta energy: -14.251
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: 4, replica: 2
=====================================
Write number: 141
Temperature: 1.092857
Total energy: -270.672436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.672436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.993942 (E_RNA)
where:
Base-Base interactions energy: -186.513
where: short stacking energy: -68.355
Base-Backbone interact. energy: -1.006
local terms energy: -83.474952
where:
bonds (distance) C4'-P energy: -17.530
bonds (distance) P-C4' energy: -18.629
flat angles C4'-P-C4' energy: -16.696
flat angles P-C4'-P energy: -14.999
tors. eta vs tors. theta energy: -15.620
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: 4
=====================================
Write number: 141
Temperature: 1.157143
Total energy: -256.858631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.858631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.151579 (E_RNA)
where:
Base-Base interactions energy: -191.357
where: short stacking energy: -75.006
Base-Backbone interact. energy: 1.296
local terms energy: -69.091155
where:
bonds (distance) C4'-P energy: -5.783
bonds (distance) P-C4' energy: -22.332
flat angles C4'-P-C4' energy: -17.741
flat angles P-C4'-P energy: -11.200
tors. eta vs tors. theta energy: -12.035
Dist. restrs. and SS energy: 2.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 141
Temperature: 1.221429
Total energy: -261.866650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.866650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.314075 (E_RNA)
where:
Base-Base interactions energy: -187.678
where: short stacking energy: -68.471
Base-Backbone interact. energy: -0.083
local terms energy: -74.553062
where:
bonds (distance) C4'-P energy: -17.428
bonds (distance) P-C4' energy: -19.651
flat angles C4'-P-C4' energy: -15.379
flat angles P-C4'-P energy: -9.272
tors. eta vs tors. theta energy: -12.823
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: 7, replica: 7
=====================================
Write number: 141
Temperature: 1.285714
Total energy: -224.380695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.380695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.841723 (E_RNA)
where:
Base-Base interactions energy: -164.886
where: short stacking energy: -71.652
Base-Backbone interact. energy: 0.854
local terms energy: -65.810621
where:
bonds (distance) C4'-P energy: -13.574
bonds (distance) P-C4' energy: -8.936
flat angles C4'-P-C4' energy: -14.201
flat angles P-C4'-P energy: -11.946
tors. eta vs tors. theta energy: -17.152
Dist. restrs. and SS energy: 5.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -219.475099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.475099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.139942 (E_RNA)
where:
Base-Base interactions energy: -157.748
where: short stacking energy: -63.521
Base-Backbone interact. energy: 4.325
local terms energy: -69.716470
where:
bonds (distance) C4'-P energy: -14.379
bonds (distance) P-C4' energy: -18.456
flat angles C4'-P-C4' energy: -14.863
flat angles P-C4'-P energy: -11.031
tors. eta vs tors. theta energy: -10.987
Dist. restrs. and SS energy: 3.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -318.447427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.447427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.447427 (E_RNA)
where:
Base-Base interactions energy: -227.090
where: short stacking energy: -74.560
Base-Backbone interact. energy: -0.531
local terms energy: -90.826443
where:
bonds (distance) C4'-P energy: -18.957
bonds (distance) P-C4' energy: -19.290
flat angles C4'-P-C4' energy: -20.921
flat angles P-C4'-P energy: -10.823
tors. eta vs tors. theta energy: -20.835
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: 142
Temperature: 0.964286
Total energy: -324.181760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.181760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.395236 (E_RNA)
where:
Base-Base interactions energy: -223.791
where: short stacking energy: -84.202
Base-Backbone interact. energy: -0.659
local terms energy: -99.945500
where:
bonds (distance) C4'-P energy: -19.797
bonds (distance) P-C4' energy: -19.511
flat angles C4'-P-C4' energy: -23.769
flat angles P-C4'-P energy: -13.207
tors. eta vs tors. theta energy: -23.662
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: 1
=====================================
Write number: 142
Temperature: 1.028571
Total energy: -288.428209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.428209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.690798 (E_RNA)
where:
Base-Base interactions energy: -200.238
where: short stacking energy: -78.145
Base-Backbone interact. energy: 0.693
local terms energy: -89.145733
where:
bonds (distance) C4'-P energy: -15.958
bonds (distance) P-C4' energy: -21.145
flat angles C4'-P-C4' energy: -19.972
flat angles P-C4'-P energy: -13.992
tors. eta vs tors. theta energy: -18.079
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: 2
=====================================
Write number: 142
Temperature: 1.092857
Total energy: -257.165966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.165966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.463597 (E_RNA)
where:
Base-Base interactions energy: -172.313
where: short stacking energy: -58.598
Base-Backbone interact. energy: -0.562
local terms energy: -84.588634
where:
bonds (distance) C4'-P energy: -18.365
bonds (distance) P-C4' energy: -16.114
flat angles C4'-P-C4' energy: -16.251
flat angles P-C4'-P energy: -18.583
tors. eta vs tors. theta energy: -15.275
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: 5, replica: 4
=====================================
Write number: 142
Temperature: 1.157143
Total energy: -265.272591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.272591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.620808 (E_RNA)
where:
Base-Base interactions energy: -189.547
where: short stacking energy: -67.739
Base-Backbone interact. energy: -0.197
local terms energy: -77.875931
where:
bonds (distance) C4'-P energy: -17.082
bonds (distance) P-C4' energy: -17.561
flat angles C4'-P-C4' energy: -19.268
flat angles P-C4'-P energy: -12.863
tors. eta vs tors. theta energy: -11.101
Dist. restrs. and SS energy: 2.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 142
Temperature: 1.221429
Total energy: -260.554724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.554724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.995552 (E_RNA)
where:
Base-Base interactions energy: -177.701
where: short stacking energy: -63.366
Base-Backbone interact. energy: 2.827
local terms energy: -86.122078
where:
bonds (distance) C4'-P energy: -17.099
bonds (distance) P-C4' energy: -20.456
flat angles C4'-P-C4' energy: -20.220
flat angles P-C4'-P energy: -12.199
tors. eta vs tors. theta energy: -16.148
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: 142
Temperature: 1.285714
Total energy: -230.103691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.103691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.791235 (E_RNA)
where:
Base-Base interactions energy: -162.726
where: short stacking energy: -61.184
Base-Backbone interact. energy: -0.069
local terms energy: -70.995593
where:
bonds (distance) C4'-P energy: -16.453
bonds (distance) P-C4' energy: -14.888
flat angles C4'-P-C4' energy: -16.717
flat angles P-C4'-P energy: -14.972
tors. eta vs tors. theta energy: -7.965
Dist. restrs. and SS energy: 3.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 142
Temperature: 1.350000
Total energy: -216.039370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.039370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.435322 (E_RNA)
where:
Base-Base interactions energy: -161.630
where: short stacking energy: -62.437
Base-Backbone interact. energy: 0.537
local terms energy: -61.342749
where:
bonds (distance) C4'-P energy: -13.964
bonds (distance) P-C4' energy: -16.605
flat angles C4'-P-C4' energy: -12.715
flat angles P-C4'-P energy: -4.490
tors. eta vs tors. theta energy: -13.568
Dist. restrs. and SS energy: 6.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -317.679474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.679474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.831356 (E_RNA)
where:
Base-Base interactions energy: -226.825
where: short stacking energy: -96.482
Base-Backbone interact. energy: -0.298
local terms energy: -90.708006
where:
bonds (distance) C4'-P energy: -18.027
bonds (distance) P-C4' energy: -17.871
flat angles C4'-P-C4' energy: -20.346
flat angles P-C4'-P energy: -14.511
tors. eta vs tors. theta energy: -19.953
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: 143
Temperature: 0.964286
Total energy: -332.882607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.882607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.987687 (E_RNA)
where:
Base-Base interactions energy: -236.434
where: short stacking energy: -94.833
Base-Backbone interact. energy: -0.854
local terms energy: -95.700217
where:
bonds (distance) C4'-P energy: -17.595
bonds (distance) P-C4' energy: -20.146
flat angles C4'-P-C4' energy: -19.470
flat angles P-C4'-P energy: -13.289
tors. eta vs tors. theta energy: -25.200
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: 1
=====================================
Write number: 143
Temperature: 1.028571
Total energy: -302.698339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.698339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.722891 (E_RNA)
where:
Base-Base interactions energy: -213.095
where: short stacking energy: -86.807
Base-Backbone interact. energy: 1.349
local terms energy: -90.977333
where:
bonds (distance) C4'-P energy: -17.021
bonds (distance) P-C4' energy: -21.810
flat angles C4'-P-C4' energy: -16.356
flat angles P-C4'-P energy: -14.248
tors. eta vs tors. theta energy: -21.542
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: 143
Temperature: 1.092857
Total energy: -266.383546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.383546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.437547 (E_RNA)
where:
Base-Base interactions energy: -186.539
where: short stacking energy: -74.449
Base-Backbone interact. energy: 3.702
local terms energy: -83.601238
where:
bonds (distance) C4'-P energy: -15.448
bonds (distance) P-C4' energy: -18.693
flat angles C4'-P-C4' energy: -20.695
flat angles P-C4'-P energy: -10.848
tors. eta vs tors. theta energy: -17.918
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: 4
=====================================
Write number: 143
Temperature: 1.157143
Total energy: -266.501002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.501002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.380194 (E_RNA)
where:
Base-Base interactions energy: -188.652
where: short stacking energy: -73.225
Base-Backbone interact. energy: -1.163
local terms energy: -77.565358
where:
bonds (distance) C4'-P energy: -12.009
bonds (distance) P-C4' energy: -22.162
flat angles C4'-P-C4' energy: -11.565
flat angles P-C4'-P energy: -11.772
tors. eta vs tors. theta energy: -20.057
Dist. restrs. and SS energy: 0.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 143
Temperature: 1.221429
Total energy: -261.570862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.570862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.746034 (E_RNA)
where:
Base-Base interactions energy: -189.151
where: short stacking energy: -69.971
Base-Backbone interact. energy: 0.634
local terms energy: -73.229438
where:
bonds (distance) C4'-P energy: -15.618
bonds (distance) P-C4' energy: -14.691
flat angles C4'-P-C4' energy: -21.587
flat angles P-C4'-P energy: -4.998
tors. eta vs tors. theta energy: -16.336
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: 3
=====================================
Write number: 143
Temperature: 1.285714
Total energy: -239.964564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.964564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.971405 (E_RNA)
where:
Base-Base interactions energy: -172.224
where: short stacking energy: -61.007
Base-Backbone interact. energy: -0.326
local terms energy: -68.421016
where:
bonds (distance) C4'-P energy: -16.765
bonds (distance) P-C4' energy: -17.945
flat angles C4'-P-C4' energy: -13.814
flat angles P-C4'-P energy: -12.251
tors. eta vs tors. theta energy: -7.646
Dist. restrs. and SS energy: 1.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -207.709846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.709846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.796081 (E_RNA)
where:
Base-Base interactions energy: -148.364
where: short stacking energy: -52.299
Base-Backbone interact. energy: -1.364
local terms energy: -64.068488
where:
bonds (distance) C4'-P energy: -15.221
bonds (distance) P-C4' energy: -16.543
flat angles C4'-P-C4' energy: -9.881
flat angles P-C4'-P energy: -11.222
tors. eta vs tors. theta energy: -11.201
Dist. restrs. and SS energy: 6.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -333.108889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.108889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.133042 (E_RNA)
where:
Base-Base interactions energy: -241.351
where: short stacking energy: -96.625
Base-Backbone interact. energy: -0.968
local terms energy: -90.813826
where:
bonds (distance) C4'-P energy: -18.895
bonds (distance) P-C4' energy: -18.946
flat angles C4'-P-C4' energy: -21.625
flat angles P-C4'-P energy: -12.156
tors. eta vs tors. theta energy: -19.192
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 144
Temperature: 0.964286
Total energy: -323.825983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.825983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.895759 (E_RNA)
where:
Base-Base interactions energy: -231.885
where: short stacking energy: -85.670
Base-Backbone interact. energy: -1.637
local terms energy: -90.373983
where:
bonds (distance) C4'-P energy: -20.209
bonds (distance) P-C4' energy: -17.696
flat angles C4'-P-C4' energy: -22.654
flat angles P-C4'-P energy: -10.752
tors. eta vs tors. theta energy: -19.063
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 144
Temperature: 1.028571
Total energy: -307.525264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.525264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.735640 (E_RNA)
where:
Base-Base interactions energy: -226.160
where: short stacking energy: -86.911
Base-Backbone interact. energy: 1.090
local terms energy: -82.665543
where:
bonds (distance) C4'-P energy: -8.682
bonds (distance) P-C4' energy: -18.409
flat angles C4'-P-C4' energy: -22.159
flat angles P-C4'-P energy: -10.899
tors. eta vs tors. theta energy: -22.517
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: 2
=====================================
Write number: 144
Temperature: 1.092857
Total energy: -265.222729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.222729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.311048 (E_RNA)
where:
Base-Base interactions energy: -185.600
where: short stacking energy: -74.835
Base-Backbone interact. energy: 2.226
local terms energy: -81.936974
where:
bonds (distance) C4'-P energy: -14.991
bonds (distance) P-C4' energy: -19.787
flat angles C4'-P-C4' energy: -17.801
flat angles P-C4'-P energy: -13.419
tors. eta vs tors. theta energy: -15.940
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: 4
=====================================
Write number: 144
Temperature: 1.157143
Total energy: -255.152046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.152046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.357960 (E_RNA)
where:
Base-Base interactions energy: -177.312
where: short stacking energy: -72.637
Base-Backbone interact. energy: 0.364
local terms energy: -78.409338
where:
bonds (distance) C4'-P energy: -18.233
bonds (distance) P-C4' energy: -16.991
flat angles C4'-P-C4' energy: -12.154
flat angles P-C4'-P energy: -14.866
tors. eta vs tors. theta energy: -16.165
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: 6
=====================================
Write number: 144
Temperature: 1.221429
Total energy: -275.136293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.136293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.514490 (E_RNA)
where:
Base-Base interactions energy: -197.092
where: short stacking energy: -73.198
Base-Backbone interact. energy: 2.722
local terms energy: -81.144728
where:
bonds (distance) C4'-P energy: -17.935
bonds (distance) P-C4' energy: -13.692
flat angles C4'-P-C4' energy: -20.820
flat angles P-C4'-P energy: -14.084
tors. eta vs tors. theta energy: -14.614
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 144
Temperature: 1.285714
Total energy: -231.882139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.882139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.870848 (E_RNA)
where:
Base-Base interactions energy: -172.887
where: short stacking energy: -68.211
Base-Backbone interact. energy: -1.497
local terms energy: -64.486437
where:
bonds (distance) C4'-P energy: -10.482
bonds (distance) P-C4' energy: -18.011
flat angles C4'-P-C4' energy: -17.848
flat angles P-C4'-P energy: -7.236
tors. eta vs tors. theta energy: -10.909
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: 8, replica: 3
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -222.054066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.054066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.688502 (E_RNA)
where:
Base-Base interactions energy: -169.252
where: short stacking energy: -57.929
Base-Backbone interact. energy: 1.892
local terms energy: -56.328381
where:
bonds (distance) C4'-P energy: -15.609
bonds (distance) P-C4' energy: -11.977
flat angles C4'-P-C4' energy: -6.756
flat angles P-C4'-P energy: -9.944
tors. eta vs tors. theta energy: -12.042
Dist. restrs. and SS energy: 1.634 (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: 145
Temperature: 0.900000
Total energy: -339.723771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.723771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.749514 (E_RNA)
where:
Base-Base interactions energy: -235.885
where: short stacking energy: -98.089
Base-Backbone interact. energy: -1.097
local terms energy: -102.767275
where:
bonds (distance) C4'-P energy: -22.834
bonds (distance) P-C4' energy: -18.098
flat angles C4'-P-C4' energy: -24.518
flat angles P-C4'-P energy: -15.821
tors. eta vs tors. theta energy: -21.495
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: 1
=====================================
Write number: 145
Temperature: 0.964286
Total energy: -314.406445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.406445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.453519 (E_RNA)
where:
Base-Base interactions energy: -225.212
where: short stacking energy: -84.535
Base-Backbone interact. energy: 0.998
local terms energy: -90.239622
where:
bonds (distance) C4'-P energy: -13.435
bonds (distance) P-C4' energy: -21.510
flat angles C4'-P-C4' energy: -18.007
flat angles P-C4'-P energy: -16.162
tors. eta vs tors. theta energy: -21.126
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: 145
Temperature: 1.028571
Total energy: -305.968835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.968835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.234265 (E_RNA)
where:
Base-Base interactions energy: -223.611
where: short stacking energy: -85.535
Base-Backbone interact. energy: 0.731
local terms energy: -83.353907
where:
bonds (distance) C4'-P energy: -15.107
bonds (distance) P-C4' energy: -15.529
flat angles C4'-P-C4' energy: -20.816
flat angles P-C4'-P energy: -10.627
tors. eta vs tors. theta energy: -21.274
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: 2
=====================================
Write number: 145
Temperature: 1.092857
Total energy: -260.231259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.231259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.454081 (E_RNA)
where:
Base-Base interactions energy: -183.632
where: short stacking energy: -71.139
Base-Backbone interact. energy: 1.787
local terms energy: -78.609638
where:
bonds (distance) C4'-P energy: -18.427
bonds (distance) P-C4' energy: -18.816
flat angles C4'-P-C4' energy: -17.213
flat angles P-C4'-P energy: -9.827
tors. eta vs tors. theta energy: -14.327
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: 4
=====================================
Write number: 145
Temperature: 1.157143
Total energy: -251.381798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.381798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.281305 (E_RNA)
where:
Base-Base interactions energy: -167.362
where: short stacking energy: -65.414
Base-Backbone interact. energy: 1.507
local terms energy: -86.426074
where:
bonds (distance) C4'-P energy: -16.821
bonds (distance) P-C4' energy: -21.038
flat angles C4'-P-C4' energy: -16.198
flat angles P-C4'-P energy: -15.561
tors. eta vs tors. theta energy: -16.807
Dist. restrs. and SS energy: 0.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 145
Temperature: 1.221429
Total energy: -254.222543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.222543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.447816 (E_RNA)
where:
Base-Base interactions energy: -178.416
where: short stacking energy: -70.864
Base-Backbone interact. energy: 0.854
local terms energy: -76.885963
where:
bonds (distance) C4'-P energy: -13.695
bonds (distance) P-C4' energy: -17.885
flat angles C4'-P-C4' energy: -21.610
flat angles P-C4'-P energy: -8.839
tors. eta vs tors. theta energy: -14.856
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: 7
=====================================
Write number: 145
Temperature: 1.285714
Total energy: -224.045729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.045729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.054789 (E_RNA)
where:
Base-Base interactions energy: -165.364
where: short stacking energy: -70.346
Base-Backbone interact. energy: -0.110
local terms energy: -65.580757
where:
bonds (distance) C4'-P energy: -11.720
bonds (distance) P-C4' energy: -17.236
flat angles C4'-P-C4' energy: -13.511
flat angles P-C4'-P energy: -9.605
tors. eta vs tors. theta energy: -13.509
Dist. restrs. and SS energy: 7.009 (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: 145
Temperature: 1.350000
Total energy: -213.855845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.855845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.213252 (E_RNA)
where:
Base-Base interactions energy: -157.617
where: short stacking energy: -62.697
Base-Backbone interact. energy: -0.505
local terms energy: -59.091596
where:
bonds (distance) C4'-P energy: -13.285
bonds (distance) P-C4' energy: -15.210
flat angles C4'-P-C4' energy: -17.187
flat angles P-C4'-P energy: -1.037
tors. eta vs tors. theta energy: -12.373
Dist. restrs. and SS energy: 3.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -337.518740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.518740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.774864 (E_RNA)
where:
Base-Base interactions energy: -245.415
where: short stacking energy: -98.872
Base-Backbone interact. energy: -0.515
local terms energy: -91.845117
where:
bonds (distance) C4'-P energy: -12.875
bonds (distance) P-C4' energy: -21.382
flat angles C4'-P-C4' energy: -20.956
flat angles P-C4'-P energy: -14.075
tors. eta vs tors. theta energy: -22.557
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: 1
=====================================
Write number: 146
Temperature: 0.964286
Total energy: -316.813223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.813223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.953050 (E_RNA)
where:
Base-Base interactions energy: -224.710
where: short stacking energy: -92.076
Base-Backbone interact. energy: -0.107
local terms energy: -92.136437
where:
bonds (distance) C4'-P energy: -21.049
bonds (distance) P-C4' energy: -18.701
flat angles C4'-P-C4' energy: -19.123
flat angles P-C4'-P energy: -11.001
tors. eta vs tors. theta energy: -22.261
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: 2
=====================================
Write number: 146
Temperature: 1.028571
Total energy: -265.693869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.693869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.827773 (E_RNA)
where:
Base-Base interactions energy: -181.161
where: short stacking energy: -72.682
Base-Backbone interact. energy: -0.232
local terms energy: -84.435351
where:
bonds (distance) C4'-P energy: -16.966
bonds (distance) P-C4' energy: -17.410
flat angles C4'-P-C4' energy: -18.819
flat angles P-C4'-P energy: -14.811
tors. eta vs tors. theta energy: -16.429
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: 5
=====================================
Write number: 146
Temperature: 1.092857
Total energy: -295.140379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.140379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.216806 (E_RNA)
where:
Base-Base interactions energy: -217.102
where: short stacking energy: -80.327
Base-Backbone interact. energy: -1.307
local terms energy: -76.807111
where:
bonds (distance) C4'-P energy: -14.077
bonds (distance) P-C4' energy: -14.040
flat angles C4'-P-C4' energy: -20.610
flat angles P-C4'-P energy: -8.081
tors. eta vs tors. theta energy: -20.000
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: 6
=====================================
Write number: 146
Temperature: 1.157143
Total energy: -258.581496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.581496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.768782 (E_RNA)
where:
Base-Base interactions energy: -195.142
where: short stacking energy: -79.543
Base-Backbone interact. energy: 5.831
local terms energy: -69.458241
where:
bonds (distance) C4'-P energy: -16.763
bonds (distance) P-C4' energy: -17.858
flat angles C4'-P-C4' energy: -10.687
flat angles P-C4'-P energy: -11.181
tors. eta vs tors. theta energy: -12.969
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: 6, replica: 4
=====================================
Write number: 146
Temperature: 1.221429
Total energy: -258.119420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.119420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.386661 (E_RNA)
where:
Base-Base interactions energy: -184.120
where: short stacking energy: -75.030
Base-Backbone interact. energy: 0.329
local terms energy: -74.596364
where:
bonds (distance) C4'-P energy: -18.437
bonds (distance) P-C4' energy: -15.354
flat angles C4'-P-C4' energy: -18.714
flat angles P-C4'-P energy: -8.512
tors. eta vs tors. theta energy: -13.581
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: 3
=====================================
Write number: 146
Temperature: 1.285714
Total energy: -198.004539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.004539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.367211 (E_RNA)
where:
Base-Base interactions energy: -130.431
where: short stacking energy: -43.597
Base-Backbone interact. energy: 1.914
local terms energy: -70.850824
where:
bonds (distance) C4'-P energy: -17.346
bonds (distance) P-C4' energy: -19.771
flat angles C4'-P-C4' energy: -12.517
flat angles P-C4'-P energy: -13.329
tors. eta vs tors. theta energy: -7.888
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: 8, replica: 7
=====================================
Write number: 146
Temperature: 1.350000
Total energy: -234.954184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.954184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.853238 (E_RNA)
where:
Base-Base interactions energy: -164.032
where: short stacking energy: -63.913
Base-Backbone interact. energy: 1.150
local terms energy: -80.971893
where:
bonds (distance) C4'-P energy: -19.760
bonds (distance) P-C4' energy: -18.453
flat angles C4'-P-C4' energy: -17.143
flat angles P-C4'-P energy: -14.396
tors. eta vs tors. theta energy: -11.220
Dist. restrs. and SS energy: 8.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -336.505211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.505211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.512771 (E_RNA)
where:
Base-Base interactions energy: -235.260
where: short stacking energy: -97.045
Base-Backbone interact. energy: -0.451
local terms energy: -100.802405
where:
bonds (distance) C4'-P energy: -18.862
bonds (distance) P-C4' energy: -20.362
flat angles C4'-P-C4' energy: -21.474
flat angles P-C4'-P energy: -18.407
tors. eta vs tors. theta energy: -21.698
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: 2
=====================================
Write number: 147
Temperature: 0.964286
Total energy: -266.109311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.109311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.866673 (E_RNA)
where:
Base-Base interactions energy: -179.058
where: short stacking energy: -70.606
Base-Backbone interact. energy: -0.778
local terms energy: -87.030785
where:
bonds (distance) C4'-P energy: -21.690
bonds (distance) P-C4' energy: -19.269
flat angles C4'-P-C4' energy: -19.278
flat angles P-C4'-P energy: -12.429
tors. eta vs tors. theta energy: -14.365
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 147
Temperature: 1.028571
Total energy: -306.033854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.033854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.458152 (E_RNA)
where:
Base-Base interactions energy: -211.363
where: short stacking energy: -81.508
Base-Backbone interact. energy: -0.704
local terms energy: -94.391755
where:
bonds (distance) C4'-P energy: -16.801
bonds (distance) P-C4' energy: -21.852
flat angles C4'-P-C4' energy: -20.588
flat angles P-C4'-P energy: -12.700
tors. eta vs tors. theta energy: -22.450
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: 4, replica: 5
=====================================
Write number: 147
Temperature: 1.092857
Total energy: -304.193665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.193665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.425284 (E_RNA)
where:
Base-Base interactions energy: -217.982
where: short stacking energy: -74.609
Base-Backbone interact. energy: -0.353
local terms energy: -86.090953
where:
bonds (distance) C4'-P energy: -14.304
bonds (distance) P-C4' energy: -21.113
flat angles C4'-P-C4' energy: -17.285
flat angles P-C4'-P energy: -10.961
tors. eta vs tors. theta energy: -22.427
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: 147
Temperature: 1.157143
Total energy: -268.327768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.327768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.435607 (E_RNA)
where:
Base-Base interactions energy: -195.391
where: short stacking energy: -62.584
Base-Backbone interact. energy: -0.170
local terms energy: -72.874705
where:
bonds (distance) C4'-P energy: -16.917
bonds (distance) P-C4' energy: -16.015
flat angles C4'-P-C4' energy: -14.464
flat angles P-C4'-P energy: -13.088
tors. eta vs tors. theta energy: -12.391
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: 4
=====================================
Write number: 147
Temperature: 1.221429
Total energy: -256.421978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.421978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.978758 (E_RNA)
where:
Base-Base interactions energy: -178.893
where: short stacking energy: -75.022
Base-Backbone interact. energy: -0.716
local terms energy: -77.370125
where:
bonds (distance) C4'-P energy: -16.520
bonds (distance) P-C4' energy: -18.193
flat angles C4'-P-C4' energy: -15.622
flat angles P-C4'-P energy: -11.014
tors. eta vs tors. theta energy: -16.022
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 147
Temperature: 1.285714
Total energy: -221.630159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.630159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.766730 (E_RNA)
where:
Base-Base interactions energy: -150.667
where: short stacking energy: -58.068
Base-Backbone interact. energy: -0.214
local terms energy: -71.885716
where:
bonds (distance) C4'-P energy: -17.915
bonds (distance) P-C4' energy: -20.487
flat angles C4'-P-C4' energy: -14.366
flat angles P-C4'-P energy: -9.296
tors. eta vs tors. theta energy: -9.822
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: 8, replica: 7
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -236.860534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.860534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.381934 (E_RNA)
where:
Base-Base interactions energy: -170.550
where: short stacking energy: -72.207
Base-Backbone interact. energy: 1.320
local terms energy: -75.151600
where:
bonds (distance) C4'-P energy: -13.551
bonds (distance) P-C4' energy: -18.965
flat angles C4'-P-C4' energy: -17.362
flat angles P-C4'-P energy: -12.690
tors. eta vs tors. theta energy: -12.583
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: 1, replica: 8
=====================================
Write number: 148
Temperature: 0.900000
Total energy: -326.200841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.200841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.204853 (E_RNA)
where:
Base-Base interactions energy: -231.121
where: short stacking energy: -94.758
Base-Backbone interact. energy: -0.218
local terms energy: -94.865444
where:
bonds (distance) C4'-P energy: -16.872
bonds (distance) P-C4' energy: -22.849
flat angles C4'-P-C4' energy: -18.918
flat angles P-C4'-P energy: -15.534
tors. eta vs tors. theta energy: -20.693
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: 2
=====================================
Write number: 148
Temperature: 0.964286
Total energy: -276.795446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.795446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.974710 (E_RNA)
where:
Base-Base interactions energy: -187.542
where: short stacking energy: -68.816
Base-Backbone interact. energy: -1.288
local terms energy: -88.145355
where:
bonds (distance) C4'-P energy: -19.782
bonds (distance) P-C4' energy: -12.769
flat angles C4'-P-C4' energy: -22.095
flat angles P-C4'-P energy: -15.464
tors. eta vs tors. theta energy: -18.036
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: 1
=====================================
Write number: 148
Temperature: 1.028571
Total energy: -291.162434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.162434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.224769 (E_RNA)
where:
Base-Base interactions energy: -198.725
where: short stacking energy: -82.263
Base-Backbone interact. energy: -0.424
local terms energy: -92.075933
where:
bonds (distance) C4'-P energy: -18.424
bonds (distance) P-C4' energy: -17.989
flat angles C4'-P-C4' energy: -17.822
flat angles P-C4'-P energy: -18.427
tors. eta vs tors. theta energy: -19.413
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: 5
=====================================
Write number: 148
Temperature: 1.092857
Total energy: -310.585447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.585447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.721982 (E_RNA)
where:
Base-Base interactions energy: -218.492
where: short stacking energy: -80.186
Base-Backbone interact. energy: -0.923
local terms energy: -91.307046
where:
bonds (distance) C4'-P energy: -20.477
bonds (distance) P-C4' energy: -15.829
flat angles C4'-P-C4' energy: -19.469
flat angles P-C4'-P energy: -14.374
tors. eta vs tors. theta energy: -21.157
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 148
Temperature: 1.157143
Total energy: -265.719200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.719200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.938009 (E_RNA)
where:
Base-Base interactions energy: -191.133
where: short stacking energy: -75.845
Base-Backbone interact. energy: 3.275
local terms energy: -78.079525
where:
bonds (distance) C4'-P energy: -17.090
bonds (distance) P-C4' energy: -16.777
flat angles C4'-P-C4' energy: -18.714
flat angles P-C4'-P energy: -5.987
tors. eta vs tors. theta energy: -19.511
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: 4
=====================================
Write number: 148
Temperature: 1.221429
Total energy: -251.027555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.027555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.394926 (E_RNA)
where:
Base-Base interactions energy: -177.232
where: short stacking energy: -69.630
Base-Backbone interact. energy: -0.119
local terms energy: -74.043908
where:
bonds (distance) C4'-P energy: -15.396
bonds (distance) P-C4' energy: -15.935
flat angles C4'-P-C4' energy: -13.292
flat angles P-C4'-P energy: -14.094
tors. eta vs tors. theta energy: -15.327
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: 7, replica: 7
=====================================
Write number: 148
Temperature: 1.285714
Total energy: -217.489398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.489398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.538054 (E_RNA)
where:
Base-Base interactions energy: -159.996
where: short stacking energy: -60.966
Base-Backbone interact. energy: -0.221
local terms energy: -65.321307
where:
bonds (distance) C4'-P energy: -13.156
bonds (distance) P-C4' energy: -17.250
flat angles C4'-P-C4' energy: -19.988
flat angles P-C4'-P energy: -6.019
tors. eta vs tors. theta energy: -8.909
Dist. restrs. and SS energy: 8.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -211.474903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.474903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.232431 (E_RNA)
where:
Base-Base interactions energy: -138.749
where: short stacking energy: -65.225
Base-Backbone interact. energy: 0.437
local terms energy: -77.920393
where:
bonds (distance) C4'-P energy: -12.154
bonds (distance) P-C4' energy: -19.362
flat angles C4'-P-C4' energy: -19.044
flat angles P-C4'-P energy: -9.940
tors. eta vs tors. theta energy: -17.421
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: 8
=====================================
Write number: 149
Temperature: 0.900000
Total energy: -328.948276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.948276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.012704 (E_RNA)
where:
Base-Base interactions energy: -241.325
where: short stacking energy: -92.086
Base-Backbone interact. energy: -0.886
local terms energy: -86.801978
where:
bonds (distance) C4'-P energy: -10.245
bonds (distance) P-C4' energy: -18.088
flat angles C4'-P-C4' energy: -23.194
flat angles P-C4'-P energy: -13.668
tors. eta vs tors. theta energy: -21.606
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: 1
=====================================
Write number: 149
Temperature: 0.964286
Total energy: -296.289616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.289616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.455790 (E_RNA)
where:
Base-Base interactions energy: -208.833
where: short stacking energy: -89.764
Base-Backbone interact. energy: -0.227
local terms energy: -87.396136
where:
bonds (distance) C4'-P energy: -19.570
bonds (distance) P-C4' energy: -20.404
flat angles C4'-P-C4' energy: -21.766
flat angles P-C4'-P energy: -7.100
tors. eta vs tors. theta energy: -18.555
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 149
Temperature: 1.028571
Total energy: -277.403607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.403607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.641947 (E_RNA)
where:
Base-Base interactions energy: -196.301
where: short stacking energy: -69.689
Base-Backbone interact. energy: -0.797
local terms energy: -80.544337
where:
bonds (distance) C4'-P energy: -20.641
bonds (distance) P-C4' energy: -20.753
flat angles C4'-P-C4' energy: -14.497
flat angles P-C4'-P energy: -9.433
tors. eta vs tors. theta energy: -15.220
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: 5
=====================================
Write number: 149
Temperature: 1.092857
Total energy: -306.132457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.132457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.146036 (E_RNA)
where:
Base-Base interactions energy: -224.983
where: short stacking energy: -84.249
Base-Backbone interact. energy: -0.429
local terms energy: -80.733797
where:
bonds (distance) C4'-P energy: -12.719
bonds (distance) P-C4' energy: -21.691
flat angles C4'-P-C4' energy: -19.096
flat angles P-C4'-P energy: -9.553
tors. eta vs tors. theta energy: -17.675
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 149
Temperature: 1.157143
Total energy: -279.167863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.167863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.496311 (E_RNA)
where:
Base-Base interactions energy: -196.920
where: short stacking energy: -80.244
Base-Backbone interact. energy: 0.551
local terms energy: -83.126511
where:
bonds (distance) C4'-P energy: -19.309
bonds (distance) P-C4' energy: -18.397
flat angles C4'-P-C4' energy: -19.003
flat angles P-C4'-P energy: -8.237
tors. eta vs tors. theta energy: -18.180
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: 6, replica: 7
=====================================
Write number: 149
Temperature: 1.221429
Total energy: -219.551756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.551756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.602975 (E_RNA)
where:
Base-Base interactions energy: -143.240
where: short stacking energy: -51.819
Base-Backbone interact. energy: 1.030
local terms energy: -81.392596
where:
bonds (distance) C4'-P energy: -16.939
bonds (distance) P-C4' energy: -20.650
flat angles C4'-P-C4' energy: -16.669
flat angles P-C4'-P energy: -13.141
tors. eta vs tors. theta energy: -13.994
Dist. restrs. and SS energy: 4.051 (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: 4
=====================================
Write number: 149
Temperature: 1.285714
Total energy: -233.015471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.015471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.053190 (E_RNA)
where:
Base-Base interactions energy: -164.925
where: short stacking energy: -60.181
Base-Backbone interact. energy: -0.870
local terms energy: -67.258727
where:
bonds (distance) C4'-P energy: -13.979
bonds (distance) P-C4' energy: -14.518
flat angles C4'-P-C4' energy: -13.681
flat angles P-C4'-P energy: -7.812
tors. eta vs tors. theta energy: -17.269
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: 8, replica: 3
=====================================
Write number: 149
Temperature: 1.350000
Total energy: -193.650839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.650839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.722525 (E_RNA)
where:
Base-Base interactions energy: -126.278
where: short stacking energy: -55.280
Base-Backbone interact. energy: 0.538
local terms energy: -71.983180
where:
bonds (distance) C4'-P energy: -17.535
bonds (distance) P-C4' energy: -17.899
flat angles C4'-P-C4' energy: -13.543
flat angles P-C4'-P energy: -11.347
tors. eta vs tors. theta energy: -11.659
Dist. restrs. and SS energy: 4.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -343.164703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.164703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.250577 (E_RNA)
where:
Base-Base interactions energy: -249.151
where: short stacking energy: -99.872
Base-Backbone interact. energy: -0.975
local terms energy: -93.124758
where:
bonds (distance) C4'-P energy: -16.457
bonds (distance) P-C4' energy: -16.891
flat angles C4'-P-C4' energy: -20.912
flat angles P-C4'-P energy: -17.738
tors. eta vs tors. theta energy: -21.126
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: 1
=====================================
Write number: 150
Temperature: 0.964286
Total energy: -297.143899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.143899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.207745 (E_RNA)
where:
Base-Base interactions energy: -203.020
where: short stacking energy: -80.982
Base-Backbone interact. energy: -1.300
local terms energy: -92.888310
where:
bonds (distance) C4'-P energy: -19.082
bonds (distance) P-C4' energy: -21.747
flat angles C4'-P-C4' energy: -20.874
flat angles P-C4'-P energy: -13.291
tors. eta vs tors. theta energy: -17.895
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: 150
Temperature: 1.028571
Total energy: -290.512386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.512386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.730998 (E_RNA)
where:
Base-Base interactions energy: -210.284
where: short stacking energy: -81.304
Base-Backbone interact. energy: -0.982
local terms energy: -79.464787
where:
bonds (distance) C4'-P energy: -14.019
bonds (distance) P-C4' energy: -19.985
flat angles C4'-P-C4' energy: -16.467
flat angles P-C4'-P energy: -14.050
tors. eta vs tors. theta energy: -14.945
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: 2
=====================================
Write number: 150
Temperature: 1.092857
Total energy: -265.519131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.519131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.808281 (E_RNA)
where:
Base-Base interactions energy: -190.965
where: short stacking energy: -67.412
Base-Backbone interact. energy: -0.352
local terms energy: -74.491179
where:
bonds (distance) C4'-P energy: -16.228
bonds (distance) P-C4' energy: -16.400
flat angles C4'-P-C4' energy: -17.110
flat angles P-C4'-P energy: -12.480
tors. eta vs tors. theta energy: -12.274
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 150
Temperature: 1.157143
Total energy: -260.257550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.257550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.283697 (E_RNA)
where:
Base-Base interactions energy: -185.067
where: short stacking energy: -66.476
Base-Backbone interact. energy: -1.401
local terms energy: -73.816387
where:
bonds (distance) C4'-P energy: -10.301
bonds (distance) P-C4' energy: -18.867
flat angles C4'-P-C4' energy: -19.985
flat angles P-C4'-P energy: -6.649
tors. eta vs tors. theta energy: -18.014
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 150
Temperature: 1.221429
Total energy: -206.728121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.728121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.201872 (E_RNA)
where:
Base-Base interactions energy: -144.845
where: short stacking energy: -54.610
Base-Backbone interact. energy: -0.233
local terms energy: -71.123723
where:
bonds (distance) C4'-P energy: -17.034
bonds (distance) P-C4' energy: -15.846
flat angles C4'-P-C4' energy: -20.851
flat angles P-C4'-P energy: -5.168
tors. eta vs tors. theta energy: -12.224
Dist. restrs. and SS energy: 9.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 150
Temperature: 1.285714
Total energy: -246.685390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.685390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.727495 (E_RNA)
where:
Base-Base interactions energy: -165.565
where: short stacking energy: -60.885
Base-Backbone interact. energy: -1.040
local terms energy: -80.122038
where:
bonds (distance) C4'-P energy: -14.986
bonds (distance) P-C4' energy: -22.204
flat angles C4'-P-C4' energy: -14.139
flat angles P-C4'-P energy: -15.613
tors. eta vs tors. theta energy: -13.180
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: 8, replica: 3
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -184.827040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.827040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.442751 (E_RNA)
where:
Base-Base interactions energy: -115.021
where: short stacking energy: -50.710
Base-Backbone interact. energy: -0.820
local terms energy: -72.601166
where:
bonds (distance) C4'-P energy: -18.171
bonds (distance) P-C4' energy: -18.179
flat angles C4'-P-C4' energy: -18.451
flat angles P-C4'-P energy: -9.672
tors. eta vs tors. theta energy: -8.128
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: 151
Temperature: 0.900000
Total energy: -341.572255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.572255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.744683 (E_RNA)
where:
Base-Base interactions energy: -246.709
where: short stacking energy: -94.898
Base-Backbone interact. energy: 0.164
local terms energy: -95.199797
where:
bonds (distance) C4'-P energy: -18.744
bonds (distance) P-C4' energy: -22.240
flat angles C4'-P-C4' energy: -16.997
flat angles P-C4'-P energy: -13.533
tors. eta vs tors. theta energy: -23.686
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: 2, replica: 1
=====================================
Write number: 151
Temperature: 0.964286
Total energy: -305.060008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.060008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.078731 (E_RNA)
where:
Base-Base interactions energy: -210.929
where: short stacking energy: -85.218
Base-Backbone interact. energy: -0.381
local terms energy: -93.768741
where:
bonds (distance) C4'-P energy: -22.855
bonds (distance) P-C4' energy: -17.691
flat angles C4'-P-C4' energy: -20.212
flat angles P-C4'-P energy: -10.954
tors. eta vs tors. theta energy: -22.057
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: 151
Temperature: 1.028571
Total energy: -315.786717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.786717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.837085 (E_RNA)
where:
Base-Base interactions energy: -226.698
where: short stacking energy: -93.327
Base-Backbone interact. energy: -1.677
local terms energy: -87.462004
where:
bonds (distance) C4'-P energy: -17.857
bonds (distance) P-C4' energy: -17.762
flat angles C4'-P-C4' energy: -16.206
flat angles P-C4'-P energy: -16.224
tors. eta vs tors. theta energy: -19.413
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: 2
=====================================
Write number: 151
Temperature: 1.092857
Total energy: -264.942972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.942972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.983070 (E_RNA)
where:
Base-Base interactions energy: -184.205
where: short stacking energy: -71.430
Base-Backbone interact. energy: 0.782
local terms energy: -81.560166
where:
bonds (distance) C4'-P energy: -18.361
bonds (distance) P-C4' energy: -21.020
flat angles C4'-P-C4' energy: -13.372
flat angles P-C4'-P energy: -15.584
tors. eta vs tors. theta energy: -13.222
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 151
Temperature: 1.157143
Total energy: -270.838941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.838941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.838941 (E_RNA)
where:
Base-Base interactions energy: -197.723
where: short stacking energy: -71.737
Base-Backbone interact. energy: 0.279
local terms energy: -73.394363
where:
bonds (distance) C4'-P energy: -14.270
bonds (distance) P-C4' energy: -19.982
flat angles C4'-P-C4' energy: -15.353
flat angles P-C4'-P energy: -6.594
tors. eta vs tors. theta energy: -17.195
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: 4
=====================================
Write number: 151
Temperature: 1.221429
Total energy: -248.253315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.253315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.291502 (E_RNA)
where:
Base-Base interactions energy: -169.761
where: short stacking energy: -59.593
Base-Backbone interact. energy: -0.005
local terms energy: -78.525185
where:
bonds (distance) C4'-P energy: -17.427
bonds (distance) P-C4' energy: -21.589
flat angles C4'-P-C4' energy: -18.413
flat angles P-C4'-P energy: -8.493
tors. eta vs tors. theta energy: -12.604
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: 7
=====================================
Write number: 151
Temperature: 1.285714
Total energy: -217.504153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.504153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.007844 (E_RNA)
where:
Base-Base interactions energy: -161.691
where: short stacking energy: -62.834
Base-Backbone interact. energy: -0.372
local terms energy: -64.944983
where:
bonds (distance) C4'-P energy: -11.817
bonds (distance) P-C4' energy: -16.829
flat angles C4'-P-C4' energy: -14.241
flat angles P-C4'-P energy: -8.169
tors. eta vs tors. theta energy: -13.889
Dist. restrs. and SS energy: 9.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -205.190305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.190305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.586350 (E_RNA)
where:
Base-Base interactions energy: -137.177
where: short stacking energy: -58.657
Base-Backbone interact. energy: -0.806
local terms energy: -70.602964
where:
bonds (distance) C4'-P energy: -11.115
bonds (distance) P-C4' energy: -20.726
flat angles C4'-P-C4' energy: -17.608
flat angles P-C4'-P energy: -11.349
tors. eta vs tors. theta energy: -9.805
Dist. restrs. and SS energy: 3.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 152
Temperature: 0.900000
Total energy: -338.672385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.672385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.916467 (E_RNA)
where:
Base-Base interactions energy: -240.542
where: short stacking energy: -98.635
Base-Backbone interact. energy: -0.151
local terms energy: -98.222789
where:
bonds (distance) C4'-P energy: -23.607
bonds (distance) P-C4' energy: -18.626
flat angles C4'-P-C4' energy: -17.326
flat angles P-C4'-P energy: -14.632
tors. eta vs tors. theta energy: -24.032
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: 2, replica: 1
=====================================
Write number: 152
Temperature: 0.964286
Total energy: -288.652476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.652476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.793685 (E_RNA)
where:
Base-Base interactions energy: -208.823
where: short stacking energy: -83.509
Base-Backbone interact. energy: -0.698
local terms energy: -79.273176
where:
bonds (distance) C4'-P energy: -13.341
bonds (distance) P-C4' energy: -19.062
flat angles C4'-P-C4' energy: -19.039
flat angles P-C4'-P energy: -11.833
tors. eta vs tors. theta energy: -15.999
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 152
Temperature: 1.028571
Total energy: -317.148963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.148963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.342748 (E_RNA)
where:
Base-Base interactions energy: -234.667
where: short stacking energy: -95.338
Base-Backbone interact. energy: -2.349
local terms energy: -80.326762
where:
bonds (distance) C4'-P energy: -14.402
bonds (distance) P-C4' energy: -15.840
flat angles C4'-P-C4' energy: -17.402
flat angles P-C4'-P energy: -12.595
tors. eta vs tors. theta energy: -20.088
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 152
Temperature: 1.092857
Total energy: -252.445269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.445269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.461157 (E_RNA)
where:
Base-Base interactions energy: -181.395
where: short stacking energy: -64.991
Base-Backbone interact. energy: 5.289
local terms energy: -76.355090
where:
bonds (distance) C4'-P energy: -15.572
bonds (distance) P-C4' energy: -22.148
flat angles C4'-P-C4' energy: -16.170
flat angles P-C4'-P energy: -8.368
tors. eta vs tors. theta energy: -14.097
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: 152
Temperature: 1.157143
Total energy: -247.324896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.324896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.641686 (E_RNA)
where:
Base-Base interactions energy: -172.016
where: short stacking energy: -73.110
Base-Backbone interact. energy: 0.127
local terms energy: -75.752985
where:
bonds (distance) C4'-P energy: -16.082
bonds (distance) P-C4' energy: -14.980
flat angles C4'-P-C4' energy: -14.509
flat angles P-C4'-P energy: -16.469
tors. eta vs tors. theta energy: -13.714
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: 6
=====================================
Write number: 152
Temperature: 1.221429
Total energy: -251.490954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.490954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.205663 (E_RNA)
where:
Base-Base interactions energy: -180.418
where: short stacking energy: -69.850
Base-Backbone interact. energy: 3.932
local terms energy: -75.719372
where:
bonds (distance) C4'-P energy: -17.328
bonds (distance) P-C4' energy: -13.837
flat angles C4'-P-C4' energy: -16.621
flat angles P-C4'-P energy: -13.355
tors. eta vs tors. theta energy: -14.578
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 152
Temperature: 1.285714
Total energy: -222.568794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.568794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.750675 (E_RNA)
where:
Base-Base interactions energy: -158.633
where: short stacking energy: -50.702
Base-Backbone interact. energy: -0.560
local terms energy: -68.557922
where:
bonds (distance) C4'-P energy: -11.995
bonds (distance) P-C4' energy: -19.865
flat angles C4'-P-C4' energy: -15.296
flat angles P-C4'-P energy: -9.813
tors. eta vs tors. theta energy: -11.589
Dist. restrs. and SS energy: 5.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 152
Temperature: 1.350000
Total energy: -187.421047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.421047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.399509 (E_RNA)
where:
Base-Base interactions energy: -137.092
where: short stacking energy: -43.762
Base-Backbone interact. energy: 4.544
local terms energy: -59.851308
where:
bonds (distance) C4'-P energy: -17.706
bonds (distance) P-C4' energy: -19.548
flat angles C4'-P-C4' energy: -12.990
flat angles P-C4'-P energy: -4.829
tors. eta vs tors. theta energy: -4.778
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: 1, replica: 8
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -340.781401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.781401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.920043 (E_RNA)
where:
Base-Base interactions energy: -238.308
where: short stacking energy: -101.968
Base-Backbone interact. energy: -0.624
local terms energy: -101.987716
where:
bonds (distance) C4'-P energy: -20.101
bonds (distance) P-C4' energy: -20.756
flat angles C4'-P-C4' energy: -19.242
flat angles P-C4'-P energy: -18.434
tors. eta vs tors. theta energy: -23.455
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 153
Temperature: 0.964286
Total energy: -321.005744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.005744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.143077 (E_RNA)
where:
Base-Base interactions energy: -229.320
where: short stacking energy: -90.432
Base-Backbone interact. energy: -0.871
local terms energy: -90.951680
where:
bonds (distance) C4'-P energy: -19.265
bonds (distance) P-C4' energy: -16.835
flat angles C4'-P-C4' energy: -19.200
flat angles P-C4'-P energy: -12.573
tors. eta vs tors. theta energy: -23.079
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: 1
=====================================
Write number: 153
Temperature: 1.028571
Total energy: -293.771948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.771948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.865685 (E_RNA)
where:
Base-Base interactions energy: -214.959
where: short stacking energy: -81.110
Base-Backbone interact. energy: -0.339
local terms energy: -78.567758
where:
bonds (distance) C4'-P energy: -6.134
bonds (distance) P-C4' energy: -23.315
flat angles C4'-P-C4' energy: -18.267
flat angles P-C4'-P energy: -12.471
tors. eta vs tors. theta energy: -18.381
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: 153
Temperature: 1.092857
Total energy: -283.528746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.528746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.610028 (E_RNA)
where:
Base-Base interactions energy: -203.776
where: short stacking energy: -84.382
Base-Backbone interact. energy: -0.869
local terms energy: -78.965838
where:
bonds (distance) C4'-P energy: -13.432
bonds (distance) P-C4' energy: -16.796
flat angles C4'-P-C4' energy: -15.622
flat angles P-C4'-P energy: -13.902
tors. eta vs tors. theta energy: -19.214
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: 2
=====================================
Write number: 153
Temperature: 1.157143
Total energy: -244.205642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.205642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.282682 (E_RNA)
where:
Base-Base interactions energy: -171.766
where: short stacking energy: -64.372
Base-Backbone interact. energy: -0.784
local terms energy: -71.733160
where:
bonds (distance) C4'-P energy: -10.495
bonds (distance) P-C4' energy: -18.401
flat angles C4'-P-C4' energy: -17.759
flat angles P-C4'-P energy: -12.140
tors. eta vs tors. theta energy: -12.938
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: 6, replica: 7
=====================================
Write number: 153
Temperature: 1.221429
Total energy: -220.191129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.191129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.359114 (E_RNA)
where:
Base-Base interactions energy: -157.913
where: short stacking energy: -58.219
Base-Backbone interact. energy: 0.251
local terms energy: -67.696684
where:
bonds (distance) C4'-P energy: -13.215
bonds (distance) P-C4' energy: -17.607
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -7.961
tors. eta vs tors. theta energy: -11.293
Dist. restrs. and SS energy: 5.168 (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: 6
=====================================
Write number: 153
Temperature: 1.285714
Total energy: -241.483028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.483028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.428504 (E_RNA)
where:
Base-Base interactions energy: -164.301
where: short stacking energy: -58.571
Base-Backbone interact. energy: 0.481
local terms energy: -82.608656
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -19.827
flat angles C4'-P-C4' energy: -18.560
flat angles P-C4'-P energy: -10.200
tors. eta vs tors. theta energy: -10.704
Dist. restrs. and SS energy: 4.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -198.831258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.831258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.483124 (E_RNA)
where:
Base-Base interactions energy: -137.990
where: short stacking energy: -52.140
Base-Backbone interact. energy: -0.347
local terms energy: -63.146568
where:
bonds (distance) C4'-P energy: -13.291
bonds (distance) P-C4' energy: -13.313
flat angles C4'-P-C4' energy: -15.381
flat angles P-C4'-P energy: -12.754
tors. eta vs tors. theta energy: -8.408
Dist. restrs. and SS energy: 2.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -326.704346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.704346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.893140 (E_RNA)
where:
Base-Base interactions energy: -225.112
where: short stacking energy: -97.069
Base-Backbone interact. energy: 0.506
local terms energy: -102.286502
where:
bonds (distance) C4'-P energy: -20.486
bonds (distance) P-C4' energy: -22.237
flat angles C4'-P-C4' energy: -23.634
flat angles P-C4'-P energy: -14.870
tors. eta vs tors. theta energy: -21.060
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: 8
=====================================
Write number: 154
Temperature: 0.964286
Total energy: -336.569832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.569832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.636221 (E_RNA)
where:
Base-Base interactions energy: -236.592
where: short stacking energy: -97.854
Base-Backbone interact. energy: -0.648
local terms energy: -99.395966
where:
bonds (distance) C4'-P energy: -18.685
bonds (distance) P-C4' energy: -17.787
flat angles C4'-P-C4' energy: -21.596
flat angles P-C4'-P energy: -16.574
tors. eta vs tors. theta energy: -24.754
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 154
Temperature: 1.028571
Total energy: -291.239384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.239384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.365189 (E_RNA)
where:
Base-Base interactions energy: -207.251
where: short stacking energy: -77.034
Base-Backbone interact. energy: 0.673
local terms energy: -84.786376
where:
bonds (distance) C4'-P energy: -17.533
bonds (distance) P-C4' energy: -18.775
flat angles C4'-P-C4' energy: -17.655
flat angles P-C4'-P energy: -9.588
tors. eta vs tors. theta energy: -21.235
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: 1
=====================================
Write number: 154
Temperature: 1.092857
Total energy: -288.643571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.643571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.706844 (E_RNA)
where:
Base-Base interactions energy: -199.698
where: short stacking energy: -68.561
Base-Backbone interact. energy: -0.703
local terms energy: -88.305315
where:
bonds (distance) C4'-P energy: -18.755
bonds (distance) P-C4' energy: -18.773
flat angles C4'-P-C4' energy: -17.988
flat angles P-C4'-P energy: -11.881
tors. eta vs tors. theta energy: -20.908
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: 5, replica: 7
=====================================
Write number: 154
Temperature: 1.157143
Total energy: -246.012784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.012784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.817994 (E_RNA)
where:
Base-Base interactions energy: -178.992
where: short stacking energy: -65.107
Base-Backbone interact. energy: -0.497
local terms energy: -72.329184
where:
bonds (distance) C4'-P energy: -16.078
bonds (distance) P-C4' energy: -18.572
flat angles C4'-P-C4' energy: -13.818
flat angles P-C4'-P energy: -11.362
tors. eta vs tors. theta energy: -12.499
Dist. restrs. and SS energy: 5.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 154
Temperature: 1.221429
Total energy: -245.476385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.476385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.587419 (E_RNA)
where:
Base-Base interactions energy: -174.685
where: short stacking energy: -65.376
Base-Backbone interact. energy: -0.501
local terms energy: -70.401112
where:
bonds (distance) C4'-P energy: -15.644
bonds (distance) P-C4' energy: -12.145
flat angles C4'-P-C4' energy: -18.427
flat angles P-C4'-P energy: -12.073
tors. eta vs tors. theta energy: -12.112
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: 6
=====================================
Write number: 154
Temperature: 1.285714
Total energy: -230.423387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.423387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.188663 (E_RNA)
where:
Base-Base interactions energy: -166.726
where: short stacking energy: -57.985
Base-Backbone interact. energy: -1.563
local terms energy: -62.899488
where:
bonds (distance) C4'-P energy: -16.383
bonds (distance) P-C4' energy: -15.653
flat angles C4'-P-C4' energy: -11.187
flat angles P-C4'-P energy: -8.716
tors. eta vs tors. theta energy: -10.961
Dist. restrs. and SS energy: 0.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -190.928086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.928086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.702362 (E_RNA)
where:
Base-Base interactions energy: -125.337
where: short stacking energy: -51.771
Base-Backbone interact. energy: 0.198
local terms energy: -74.563980
where:
bonds (distance) C4'-P energy: -17.650
bonds (distance) P-C4' energy: -16.724
flat angles C4'-P-C4' energy: -20.294
flat angles P-C4'-P energy: -10.746
tors. eta vs tors. theta energy: -9.150
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: 1, replica: 5
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -337.011500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.011500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.139264 (E_RNA)
where:
Base-Base interactions energy: -234.848
where: short stacking energy: -95.506
Base-Backbone interact. energy: -0.311
local terms energy: -101.980182
where:
bonds (distance) C4'-P energy: -22.212
bonds (distance) P-C4' energy: -21.199
flat angles C4'-P-C4' energy: -22.318
flat angles P-C4'-P energy: -13.723
tors. eta vs tors. theta energy: -22.528
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 155
Temperature: 0.964286
Total energy: -332.793628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.793628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.339682 (E_RNA)
where:
Base-Base interactions energy: -236.179
where: short stacking energy: -95.708
Base-Backbone interact. energy: -0.933
local terms energy: -96.227427
where:
bonds (distance) C4'-P energy: -15.701
bonds (distance) P-C4' energy: -21.601
flat angles C4'-P-C4' energy: -19.987
flat angles P-C4'-P energy: -15.189
tors. eta vs tors. theta energy: -23.751
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 155
Temperature: 1.028571
Total energy: -279.889706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.889706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.929327 (E_RNA)
where:
Base-Base interactions energy: -196.670
where: short stacking energy: -74.599
Base-Backbone interact. energy: -0.219
local terms energy: -83.040138
where:
bonds (distance) C4'-P energy: -19.649
bonds (distance) P-C4' energy: -18.616
flat angles C4'-P-C4' energy: -19.873
flat angles P-C4'-P energy: -6.691
tors. eta vs tors. theta energy: -18.211
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 155
Temperature: 1.092857
Total energy: -275.227508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.227508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.338543 (E_RNA)
where:
Base-Base interactions energy: -193.013
where: short stacking energy: -74.083
Base-Backbone interact. energy: -1.253
local terms energy: -81.072902
where:
bonds (distance) C4'-P energy: -17.260
bonds (distance) P-C4' energy: -17.366
flat angles C4'-P-C4' energy: -16.946
flat angles P-C4'-P energy: -14.199
tors. eta vs tors. theta energy: -15.301
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: 5, replica: 7
=====================================
Write number: 155
Temperature: 1.157143
Total energy: -242.541807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.541807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.368109 (E_RNA)
where:
Base-Base interactions energy: -173.720
where: short stacking energy: -71.099
Base-Backbone interact. energy: -1.458
local terms energy: -73.189479
where:
bonds (distance) C4'-P energy: -17.234
bonds (distance) P-C4' energy: -15.436
flat angles C4'-P-C4' energy: -12.770
flat angles P-C4'-P energy: -13.643
tors. eta vs tors. theta energy: -14.106
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: 6, replica: 6
=====================================
Write number: 155
Temperature: 1.221429
Total energy: -245.233527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.233527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.539671 (E_RNA)
where:
Base-Base interactions energy: -170.323
where: short stacking energy: -60.117
Base-Backbone interact. energy: 0.037
local terms energy: -76.253531
where:
bonds (distance) C4'-P energy: -18.834
bonds (distance) P-C4' energy: -19.023
flat angles C4'-P-C4' energy: -13.651
flat angles P-C4'-P energy: -11.607
tors. eta vs tors. theta energy: -13.139
Dist. restrs. and SS energy: 1.306 (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: 155
Temperature: 1.285714
Total energy: -251.038277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.038277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.112673 (E_RNA)
where:
Base-Base interactions energy: -184.130
where: short stacking energy: -63.904
Base-Backbone interact. energy: -0.878
local terms energy: -66.105158
where:
bonds (distance) C4'-P energy: -17.022
bonds (distance) P-C4' energy: -18.753
flat angles C4'-P-C4' energy: -10.157
flat angles P-C4'-P energy: -7.402
tors. eta vs tors. theta energy: -12.771
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: 8, replica: 3
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -171.412905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.412905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.183028 (E_RNA)
where:
Base-Base interactions energy: -115.577
where: short stacking energy: -43.103
Base-Backbone interact. energy: -1.728
local terms energy: -61.877726
where:
bonds (distance) C4'-P energy: -16.408
bonds (distance) P-C4' energy: -17.505
flat angles C4'-P-C4' energy: -16.454
flat angles P-C4'-P energy: -3.437
tors. eta vs tors. theta energy: -8.073
Dist. restrs. and SS energy: 7.770 (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: 8
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -346.857642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.857642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.858472 (E_RNA)
where:
Base-Base interactions energy: -250.359
where: short stacking energy: -96.971
Base-Backbone interact. energy: -0.406
local terms energy: -96.093601
where:
bonds (distance) C4'-P energy: -15.527
bonds (distance) P-C4' energy: -21.896
flat angles C4'-P-C4' energy: -20.950
flat angles P-C4'-P energy: -14.505
tors. eta vs tors. theta energy: -23.216
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: 5
=====================================
Write number: 156
Temperature: 0.964286
Total energy: -315.759457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.759457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.940294 (E_RNA)
where:
Base-Base interactions energy: -223.978
where: short stacking energy: -88.010
Base-Backbone interact. energy: -0.352
local terms energy: -91.610644
where:
bonds (distance) C4'-P energy: -18.672
bonds (distance) P-C4' energy: -21.492
flat angles C4'-P-C4' energy: -19.557
flat angles P-C4'-P energy: -12.053
tors. eta vs tors. theta energy: -19.837
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: 156
Temperature: 1.028571
Total energy: -276.339336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.339336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.494408 (E_RNA)
where:
Base-Base interactions energy: -189.826
where: short stacking energy: -68.296
Base-Backbone interact. energy: -0.047
local terms energy: -86.621290
where:
bonds (distance) C4'-P energy: -19.381
bonds (distance) P-C4' energy: -20.894
flat angles C4'-P-C4' energy: -16.316
flat angles P-C4'-P energy: -13.365
tors. eta vs tors. theta energy: -16.667
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: 1
=====================================
Write number: 156
Temperature: 1.092857
Total energy: -267.337159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.337159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.453288 (E_RNA)
where:
Base-Base interactions energy: -183.820
where: short stacking energy: -61.021
Base-Backbone interact. energy: -0.169
local terms energy: -83.464692
where:
bonds (distance) C4'-P energy: -19.956
bonds (distance) P-C4' energy: -16.977
flat angles C4'-P-C4' energy: -17.984
flat angles P-C4'-P energy: -13.473
tors. eta vs tors. theta energy: -15.073
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: 156
Temperature: 1.157143
Total energy: -224.878516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.878516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.126881 (E_RNA)
where:
Base-Base interactions energy: -162.269
where: short stacking energy: -49.155
Base-Backbone interact. energy: -0.455
local terms energy: -62.402183
where:
bonds (distance) C4'-P energy: -15.411
bonds (distance) P-C4' energy: -21.290
flat angles C4'-P-C4' energy: -13.988
flat angles P-C4'-P energy: -4.341
tors. eta vs tors. theta energy: -7.371
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: 156
Temperature: 1.221429
Total energy: -236.847330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.847330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.464283 (E_RNA)
where:
Base-Base interactions energy: -173.080
where: short stacking energy: -61.149
Base-Backbone interact. energy: -0.088
local terms energy: -68.296823
where:
bonds (distance) C4'-P energy: -12.979
bonds (distance) P-C4' energy: -13.989
flat angles C4'-P-C4' energy: -17.012
flat angles P-C4'-P energy: -12.339
tors. eta vs tors. theta energy: -11.979
Dist. restrs. and SS energy: 4.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 156
Temperature: 1.285714
Total energy: -241.097172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.097172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.338447 (E_RNA)
where:
Base-Base interactions energy: -172.875
where: short stacking energy: -65.849
Base-Backbone interact. energy: 0.661
local terms energy: -69.124120
where:
bonds (distance) C4'-P energy: -17.079
bonds (distance) P-C4' energy: -17.458
flat angles C4'-P-C4' energy: -14.919
flat angles P-C4'-P energy: -13.347
tors. eta vs tors. theta energy: -6.322
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: 8, replica: 3
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -189.667511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.667511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.263067 (E_RNA)
where:
Base-Base interactions energy: -130.037
where: short stacking energy: -53.029
Base-Backbone interact. energy: -0.163
local terms energy: -64.062601
where:
bonds (distance) C4'-P energy: -11.128
bonds (distance) P-C4' energy: -18.594
flat angles C4'-P-C4' energy: -16.301
flat angles P-C4'-P energy: -7.475
tors. eta vs tors. theta energy: -10.565
Dist. restrs. and SS energy: 4.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -343.712826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.712826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.747727 (E_RNA)
where:
Base-Base interactions energy: -252.625
where: short stacking energy: -97.124
Base-Backbone interact. energy: -0.268
local terms energy: -90.854843
where:
bonds (distance) C4'-P energy: -21.123
bonds (distance) P-C4' energy: -16.949
flat angles C4'-P-C4' energy: -19.413
flat angles P-C4'-P energy: -11.704
tors. eta vs tors. theta energy: -21.666
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 157
Temperature: 0.964286
Total energy: -303.397319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.397319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.459536 (E_RNA)
where:
Base-Base interactions energy: -222.142
where: short stacking energy: -86.502
Base-Backbone interact. energy: 0.215
local terms energy: -81.532585
where:
bonds (distance) C4'-P energy: -12.745
bonds (distance) P-C4' energy: -15.899
flat angles C4'-P-C4' energy: -22.451
flat angles P-C4'-P energy: -11.093
tors. eta vs tors. theta energy: -19.345
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 157
Temperature: 1.028571
Total energy: -326.233752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.233752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.371787 (E_RNA)
where:
Base-Base interactions energy: -231.448
where: short stacking energy: -91.394
Base-Backbone interact. energy: -0.884
local terms energy: -94.040486
where:
bonds (distance) C4'-P energy: -21.041
bonds (distance) P-C4' energy: -18.024
flat angles C4'-P-C4' energy: -20.807
flat angles P-C4'-P energy: -12.284
tors. eta vs tors. theta energy: -21.884
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: 6
=====================================
Write number: 157
Temperature: 1.092857
Total energy: -245.522182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.522182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.701403 (E_RNA)
where:
Base-Base interactions energy: -162.449
where: short stacking energy: -53.957
Base-Backbone interact. energy: -1.320
local terms energy: -81.932601
where:
bonds (distance) C4'-P energy: -16.988
bonds (distance) P-C4' energy: -16.892
flat angles C4'-P-C4' energy: -14.890
flat angles P-C4'-P energy: -18.986
tors. eta vs tors. theta energy: -14.176
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: 1
=====================================
Write number: 157
Temperature: 1.157143
Total energy: -269.841265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.841265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.000609 (E_RNA)
where:
Base-Base interactions energy: -186.644
where: short stacking energy: -74.386
Base-Backbone interact. energy: -0.194
local terms energy: -83.162640
where:
bonds (distance) C4'-P energy: -7.396
bonds (distance) P-C4' energy: -19.392
flat angles C4'-P-C4' energy: -17.664
flat angles P-C4'-P energy: -14.245
tors. eta vs tors. theta energy: -24.465
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: 2
=====================================
Write number: 157
Temperature: 1.221429
Total energy: -246.223110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.223110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.269201 (E_RNA)
where:
Base-Base interactions energy: -181.002
where: short stacking energy: -70.914
Base-Backbone interact. energy: -0.366
local terms energy: -64.901911
where:
bonds (distance) C4'-P energy: -15.295
bonds (distance) P-C4' energy: -15.775
flat angles C4'-P-C4' energy: -13.174
flat angles P-C4'-P energy: -9.908
tors. eta vs tors. theta energy: -10.749
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: 7
=====================================
Write number: 157
Temperature: 1.285714
Total energy: -243.172887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.172887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.757717 (E_RNA)
where:
Base-Base interactions energy: -182.975
where: short stacking energy: -66.615
Base-Backbone interact. energy: 0.256
local terms energy: -65.038761
where:
bonds (distance) C4'-P energy: -12.896
bonds (distance) P-C4' energy: -18.887
flat angles C4'-P-C4' energy: -15.471
flat angles P-C4'-P energy: -8.906
tors. eta vs tors. theta energy: -8.878
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: 8, replica: 3
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -202.412676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.412676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.204303 (E_RNA)
where:
Base-Base interactions energy: -145.938
where: short stacking energy: -67.748
Base-Backbone interact. energy: -0.150
local terms energy: -59.116747
where:
bonds (distance) C4'-P energy: -13.797
bonds (distance) P-C4' energy: -15.864
flat angles C4'-P-C4' energy: -12.664
flat angles P-C4'-P energy: -5.202
tors. eta vs tors. theta energy: -11.591
Dist. restrs. and SS energy: 2.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -338.277554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.277554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.302861 (E_RNA)
where:
Base-Base interactions energy: -241.151
where: short stacking energy: -103.482
Base-Backbone interact. energy: -0.272
local terms energy: -96.879389
where:
bonds (distance) C4'-P energy: -18.207
bonds (distance) P-C4' energy: -19.272
flat angles C4'-P-C4' energy: -21.319
flat angles P-C4'-P energy: -14.264
tors. eta vs tors. theta energy: -23.817
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: 158
Temperature: 0.964286
Total energy: -310.624144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.624144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.761695 (E_RNA)
where:
Base-Base interactions energy: -216.191
where: short stacking energy: -79.985
Base-Backbone interact. energy: -0.737
local terms energy: -93.833358
where:
bonds (distance) C4'-P energy: -20.217
bonds (distance) P-C4' energy: -18.312
flat angles C4'-P-C4' energy: -22.330
flat angles P-C4'-P energy: -12.535
tors. eta vs tors. theta energy: -20.440
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: 5
=====================================
Write number: 158
Temperature: 1.028571
Total energy: -310.722553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.722553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.839156 (E_RNA)
where:
Base-Base interactions energy: -219.395
where: short stacking energy: -80.493
Base-Backbone interact. energy: -0.798
local terms energy: -90.646176
where:
bonds (distance) C4'-P energy: -18.685
bonds (distance) P-C4' energy: -16.767
flat angles C4'-P-C4' energy: -18.812
flat angles P-C4'-P energy: -13.439
tors. eta vs tors. theta energy: -22.943
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: 4, replica: 6
=====================================
Write number: 158
Temperature: 1.092857
Total energy: -257.717578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.717578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.887344 (E_RNA)
where:
Base-Base interactions energy: -186.451
where: short stacking energy: -68.550
Base-Backbone interact. energy: 0.630
local terms energy: -72.066226
where:
bonds (distance) C4'-P energy: -13.767
bonds (distance) P-C4' energy: -15.822
flat angles C4'-P-C4' energy: -18.615
flat angles P-C4'-P energy: -8.334
tors. eta vs tors. theta energy: -15.528
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: 5, replica: 2
=====================================
Write number: 158
Temperature: 1.157143
Total energy: -258.577181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.577181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.758385 (E_RNA)
where:
Base-Base interactions energy: -181.986
where: short stacking energy: -72.990
Base-Backbone interact. energy: -0.266
local terms energy: -76.505810
where:
bonds (distance) C4'-P energy: -18.215
bonds (distance) P-C4' energy: -16.945
flat angles C4'-P-C4' energy: -17.123
flat angles P-C4'-P energy: -7.092
tors. eta vs tors. theta energy: -17.131
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: 1
=====================================
Write number: 158
Temperature: 1.221429
Total energy: -269.387398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.387398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.602442 (E_RNA)
where:
Base-Base interactions energy: -191.873
where: short stacking energy: -67.050
Base-Backbone interact. energy: -0.228
local terms energy: -77.501970
where:
bonds (distance) C4'-P energy: -22.999
bonds (distance) P-C4' energy: -12.224
flat angles C4'-P-C4' energy: -17.118
flat angles P-C4'-P energy: -12.128
tors. eta vs tors. theta energy: -13.032
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: 7, replica: 7
=====================================
Write number: 158
Temperature: 1.285714
Total energy: -233.428581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.428581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.787045 (E_RNA)
where:
Base-Base interactions energy: -173.360
where: short stacking energy: -61.225
Base-Backbone interact. energy: 0.075
local terms energy: -64.502397
where:
bonds (distance) C4'-P energy: -6.765
bonds (distance) P-C4' energy: -16.201
flat angles C4'-P-C4' energy: -18.597
flat angles P-C4'-P energy: -8.388
tors. eta vs tors. theta energy: -14.551
Dist. restrs. and SS energy: 4.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 158
Temperature: 1.350000
Total energy: -196.246668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.246668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.247747 (E_RNA)
where:
Base-Base interactions energy: -121.647
where: short stacking energy: -55.071
Base-Backbone interact. energy: -0.128
local terms energy: -76.473255
where:
bonds (distance) C4'-P energy: -19.687
bonds (distance) P-C4' energy: -17.493
flat angles C4'-P-C4' energy: -15.337
flat angles P-C4'-P energy: -7.919
tors. eta vs tors. theta energy: -16.037
Dist. restrs. and SS energy: 2.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 159
Temperature: 0.900000
Total energy: -341.388171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.388171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.466884 (E_RNA)
where:
Base-Base interactions energy: -241.364
where: short stacking energy: -90.383
Base-Backbone interact. energy: -0.382
local terms energy: -99.721124
where:
bonds (distance) C4'-P energy: -21.621
bonds (distance) P-C4' energy: -20.220
flat angles C4'-P-C4' energy: -18.025
flat angles P-C4'-P energy: -16.741
tors. eta vs tors. theta energy: -23.115
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: 159
Temperature: 0.964286
Total energy: -331.176473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.176473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.328223 (E_RNA)
where:
Base-Base interactions energy: -227.857
where: short stacking energy: -91.092
Base-Backbone interact. energy: -0.228
local terms energy: -103.242701
where:
bonds (distance) C4'-P energy: -20.618
bonds (distance) P-C4' energy: -23.283
flat angles C4'-P-C4' energy: -22.823
flat angles P-C4'-P energy: -14.128
tors. eta vs tors. theta energy: -22.391
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: 3, replica: 4
=====================================
Write number: 159
Temperature: 1.028571
Total energy: -289.312197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.312197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.508530 (E_RNA)
where:
Base-Base interactions energy: -199.779
where: short stacking energy: -76.184
Base-Backbone interact. energy: -1.038
local terms energy: -88.691686
where:
bonds (distance) C4'-P energy: -13.482
bonds (distance) P-C4' energy: -18.529
flat angles C4'-P-C4' energy: -20.343
flat angles P-C4'-P energy: -13.218
tors. eta vs tors. theta energy: -23.120
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 159
Temperature: 1.092857
Total energy: -269.465851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.465851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.510980 (E_RNA)
where:
Base-Base interactions energy: -191.915
where: short stacking energy: -75.051
Base-Backbone interact. energy: 1.159
local terms energy: -78.754805
where:
bonds (distance) C4'-P energy: -17.849
bonds (distance) P-C4' energy: -18.244
flat angles C4'-P-C4' energy: -14.958
flat angles P-C4'-P energy: -13.225
tors. eta vs tors. theta energy: -14.477
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: 6
=====================================
Write number: 159
Temperature: 1.157143
Total energy: -255.624459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.624459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.305088 (E_RNA)
where:
Base-Base interactions energy: -175.658
where: short stacking energy: -62.951
Base-Backbone interact. energy: -0.694
local terms energy: -79.953313
where:
bonds (distance) C4'-P energy: -15.743
bonds (distance) P-C4' energy: -20.002
flat angles C4'-P-C4' energy: -19.684
flat angles P-C4'-P energy: -11.132
tors. eta vs tors. theta energy: -13.392
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 159
Temperature: 1.221429
Total energy: -268.458142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.458142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.647610 (E_RNA)
where:
Base-Base interactions energy: -186.522
where: short stacking energy: -77.462
Base-Backbone interact. energy: -1.055
local terms energy: -81.070226
where:
bonds (distance) C4'-P energy: -15.825
bonds (distance) P-C4' energy: -13.536
flat angles C4'-P-C4' energy: -18.984
flat angles P-C4'-P energy: -15.648
tors. eta vs tors. theta energy: -17.077
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: 7, replica: 7
=====================================
Write number: 159
Temperature: 1.285714
Total energy: -243.509249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.509249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.731681 (E_RNA)
where:
Base-Base interactions energy: -182.419
where: short stacking energy: -74.551
Base-Backbone interact. energy: -0.004
local terms energy: -64.308906
where:
bonds (distance) C4'-P energy: -9.159
bonds (distance) P-C4' energy: -16.109
flat angles C4'-P-C4' energy: -16.052
flat angles P-C4'-P energy: -5.028
tors. eta vs tors. theta energy: -17.961
Dist. restrs. and SS energy: 3.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 159
Temperature: 1.350000
Total energy: -216.269679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.269679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.413235 (E_RNA)
where:
Base-Base interactions energy: -153.007
where: short stacking energy: -55.803
Base-Backbone interact. energy: -0.275
local terms energy: -64.131208
where:
bonds (distance) C4'-P energy: -19.967
bonds (distance) P-C4' energy: -16.020
flat angles C4'-P-C4' energy: -9.752
flat angles P-C4'-P energy: -7.308
tors. eta vs tors. theta energy: -11.085
Dist. restrs. and SS energy: 1.144 (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: 8
=====================================
Write number: 160
Temperature: 0.900000
Total energy: -338.568453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.568453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.568453 (E_RNA)
where:
Base-Base interactions energy: -249.410
where: short stacking energy: -93.129
Base-Backbone interact. energy: 2.256
local terms energy: -91.414163
where:
bonds (distance) C4'-P energy: -17.593
bonds (distance) P-C4' energy: -16.534
flat angles C4'-P-C4' energy: -19.116
flat angles P-C4'-P energy: -16.300
tors. eta vs tors. theta energy: -21.871
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: 160
Temperature: 0.964286
Total energy: -337.601317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.601317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.818032 (E_RNA)
where:
Base-Base interactions energy: -238.708
where: short stacking energy: -100.414
Base-Backbone interact. energy: -0.710
local terms energy: -98.399667
where:
bonds (distance) C4'-P energy: -19.578
bonds (distance) P-C4' energy: -16.567
flat angles C4'-P-C4' energy: -20.381
flat angles P-C4'-P energy: -15.083
tors. eta vs tors. theta energy: -26.791
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 160
Temperature: 1.028571
Total energy: -292.567404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.567404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.602169 (E_RNA)
where:
Base-Base interactions energy: -208.237
where: short stacking energy: -84.618
Base-Backbone interact. energy: -0.147
local terms energy: -84.218198
where:
bonds (distance) C4'-P energy: -14.352
bonds (distance) P-C4' energy: -19.603
flat angles C4'-P-C4' energy: -17.812
flat angles P-C4'-P energy: -15.268
tors. eta vs tors. theta energy: -17.184
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: 4, replica: 4
=====================================
Write number: 160
Temperature: 1.092857
Total energy: -282.324813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.324813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.817489 (E_RNA)
where:
Base-Base interactions energy: -203.613
where: short stacking energy: -73.023
Base-Backbone interact. energy: -0.584
local terms energy: -78.620692
where:
bonds (distance) C4'-P energy: -14.593
bonds (distance) P-C4' energy: -21.372
flat angles C4'-P-C4' energy: -19.852
flat angles P-C4'-P energy: -6.378
tors. eta vs tors. theta energy: -16.426
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 160
Temperature: 1.157143
Total energy: -266.734309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.734309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.183425 (E_RNA)
where:
Base-Base interactions energy: -182.658
where: short stacking energy: -67.597
Base-Backbone interact. energy: -0.560
local terms energy: -83.965451
where:
bonds (distance) C4'-P energy: -18.715
bonds (distance) P-C4' energy: -13.072
flat angles C4'-P-C4' energy: -22.889
flat angles P-C4'-P energy: -8.332
tors. eta vs tors. theta energy: -20.957
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: 6
=====================================
Write number: 160
Temperature: 1.221429
Total energy: -254.814003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.814003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.451649 (E_RNA)
where:
Base-Base interactions energy: -186.495
where: short stacking energy: -66.856
Base-Backbone interact. energy: -0.390
local terms energy: -68.566638
where:
bonds (distance) C4'-P energy: -19.939
bonds (distance) P-C4' energy: -12.942
flat angles C4'-P-C4' energy: -17.872
flat angles P-C4'-P energy: -3.730
tors. eta vs tors. theta energy: -14.083
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 160
Temperature: 1.285714
Total energy: -220.956594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.956594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.387817 (E_RNA)
where:
Base-Base interactions energy: -153.511
where: short stacking energy: -57.591
Base-Backbone interact. energy: -0.587
local terms energy: -68.289947
where:
bonds (distance) C4'-P energy: -14.333
bonds (distance) P-C4' energy: -16.731
flat angles C4'-P-C4' energy: -18.301
flat angles P-C4'-P energy: -4.539
tors. eta vs tors. theta energy: -14.387
Dist. restrs. and SS energy: 1.431 (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: 7
=====================================
Write number: 160
Temperature: 1.350000
Total energy: -252.770468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.770468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.184758 (E_RNA)
where:
Base-Base interactions energy: -182.095
where: short stacking energy: -66.674
Base-Backbone interact. energy: 0.311
local terms energy: -74.400640
where:
bonds (distance) C4'-P energy: -19.665
bonds (distance) P-C4' energy: -13.897
flat angles C4'-P-C4' energy: -17.003
flat angles P-C4'-P energy: -6.362
tors. eta vs tors. theta energy: -17.473
Dist. restrs. and SS energy: 3.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 161
Temperature: 0.900000
Total energy: -349.331808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.331808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.427064 (E_RNA)
where:
Base-Base interactions energy: -255.730
where: short stacking energy: -99.260
Base-Backbone interact. energy: -0.339
local terms energy: -93.358301
where:
bonds (distance) C4'-P energy: -20.283
bonds (distance) P-C4' energy: -21.060
flat angles C4'-P-C4' energy: -20.939
flat angles P-C4'-P energy: -10.253
tors. eta vs tors. theta energy: -20.824
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: 5
=====================================
Write number: 161
Temperature: 0.964286
Total energy: -334.285441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.285441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.475276 (E_RNA)
where:
Base-Base interactions energy: -239.609
where: short stacking energy: -97.935
Base-Backbone interact. energy: -0.225
local terms energy: -94.641005
where:
bonds (distance) C4'-P energy: -17.091
bonds (distance) P-C4' energy: -15.924
flat angles C4'-P-C4' energy: -20.240
flat angles P-C4'-P energy: -16.641
tors. eta vs tors. theta energy: -24.745
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: 3, replica: 2
=====================================
Write number: 161
Temperature: 1.028571
Total energy: -283.565187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.565187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.600596 (E_RNA)
where:
Base-Base interactions energy: -202.946
where: short stacking energy: -80.917
Base-Backbone interact. energy: 1.095
local terms energy: -81.749641
where:
bonds (distance) C4'-P energy: -17.866
bonds (distance) P-C4' energy: -16.652
flat angles C4'-P-C4' energy: -23.284
flat angles P-C4'-P energy: -9.578
tors. eta vs tors. theta energy: -14.370
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: 4, replica: 1
=====================================
Write number: 161
Temperature: 1.092857
Total energy: -282.263954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.263954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.316961 (E_RNA)
where:
Base-Base interactions energy: -202.167
where: short stacking energy: -84.682
Base-Backbone interact. energy: -1.097
local terms energy: -79.052678
where:
bonds (distance) C4'-P energy: -14.166
bonds (distance) P-C4' energy: -17.032
flat angles C4'-P-C4' energy: -14.060
flat angles P-C4'-P energy: -5.958
tors. eta vs tors. theta energy: -27.837
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: 161
Temperature: 1.157143
Total energy: -293.503511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.503511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.813995 (E_RNA)
where:
Base-Base interactions energy: -209.440
where: short stacking energy: -76.640
Base-Backbone interact. energy: -0.861
local terms energy: -83.513288
where:
bonds (distance) C4'-P energy: -16.672
bonds (distance) P-C4' energy: -14.278
flat angles C4'-P-C4' energy: -19.855
flat angles P-C4'-P energy: -13.656
tors. eta vs tors. theta energy: -19.053
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: 6
=====================================
Write number: 161
Temperature: 1.221429
Total energy: -255.484470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.484470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.547292 (E_RNA)
where:
Base-Base interactions energy: -184.212
where: short stacking energy: -67.303
Base-Backbone interact. energy: -1.608
local terms energy: -69.726875
where:
bonds (distance) C4'-P energy: -10.657
bonds (distance) P-C4' energy: -19.425
flat angles C4'-P-C4' energy: -11.813
flat angles P-C4'-P energy: -8.848
tors. eta vs tors. theta energy: -18.984
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: 3
=====================================
Write number: 161
Temperature: 1.285714
Total energy: -258.613176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.613176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.239254 (E_RNA)
where:
Base-Base interactions energy: -182.495
where: short stacking energy: -74.674
Base-Backbone interact. energy: -0.329
local terms energy: -76.415069
where:
bonds (distance) C4'-P energy: -16.234
bonds (distance) P-C4' energy: -16.645
flat angles C4'-P-C4' energy: -14.733
flat angles P-C4'-P energy: -10.208
tors. eta vs tors. theta energy: -18.596
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 161
Temperature: 1.350000
Total energy: -244.857798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.857798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.759295 (E_RNA)
where:
Base-Base interactions energy: -181.285
where: short stacking energy: -73.916
Base-Backbone interact. energy: -0.047
local terms energy: -68.427936
where:
bonds (distance) C4'-P energy: -12.835
bonds (distance) P-C4' energy: -15.396
flat angles C4'-P-C4' energy: -16.845
flat angles P-C4'-P energy: -5.371
tors. eta vs tors. theta energy: -17.980
Dist. restrs. and SS energy: 4.901 (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: 8
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -342.261780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.261780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.269958 (E_RNA)
where:
Base-Base interactions energy: -247.961
where: short stacking energy: -95.812
Base-Backbone interact. energy: 0.016
local terms energy: -94.324282
where:
bonds (distance) C4'-P energy: -18.137
bonds (distance) P-C4' energy: -19.440
flat angles C4'-P-C4' energy: -20.199
flat angles P-C4'-P energy: -14.757
tors. eta vs tors. theta energy: -21.790
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: 162
Temperature: 0.964286
Total energy: -332.031869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.031869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.062634 (E_RNA)
where:
Base-Base interactions energy: -236.277
where: short stacking energy: -92.476
Base-Backbone interact. energy: -0.652
local terms energy: -95.133348
where:
bonds (distance) C4'-P energy: -19.604
bonds (distance) P-C4' energy: -20.566
flat angles C4'-P-C4' energy: -19.917
flat angles P-C4'-P energy: -11.960
tors. eta vs tors. theta energy: -23.087
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: 162
Temperature: 1.028571
Total energy: -285.311618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.311618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.478762 (E_RNA)
where:
Base-Base interactions energy: -196.029
where: short stacking energy: -69.679
Base-Backbone interact. energy: -1.067
local terms energy: -88.381908
where:
bonds (distance) C4'-P energy: -18.300
bonds (distance) P-C4' energy: -22.731
flat angles C4'-P-C4' energy: -19.107
flat angles P-C4'-P energy: -13.162
tors. eta vs tors. theta energy: -15.082
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: 1
=====================================
Write number: 162
Temperature: 1.092857
Total energy: -297.442318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.442318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.575886 (E_RNA)
where:
Base-Base interactions energy: -207.792
where: short stacking energy: -80.581
Base-Backbone interact. energy: -0.139
local terms energy: -89.645420
where:
bonds (distance) C4'-P energy: -15.745
bonds (distance) P-C4' energy: -14.092
flat angles C4'-P-C4' energy: -19.141
flat angles P-C4'-P energy: -13.840
tors. eta vs tors. theta energy: -26.828
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 162
Temperature: 1.157143
Total energy: -287.592446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.592446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.619898 (E_RNA)
where:
Base-Base interactions energy: -210.175
where: short stacking energy: -85.171
Base-Backbone interact. energy: -0.453
local terms energy: -76.991373
where:
bonds (distance) C4'-P energy: -16.275
bonds (distance) P-C4' energy: -18.625
flat angles C4'-P-C4' energy: -12.879
flat angles P-C4'-P energy: -8.515
tors. eta vs tors. theta energy: -20.697
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: 6
=====================================
Write number: 162
Temperature: 1.221429
Total energy: -272.063614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.063614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.293506 (E_RNA)
where:
Base-Base interactions energy: -197.462
where: short stacking energy: -72.859
Base-Backbone interact. energy: -0.638
local terms energy: -74.194031
where:
bonds (distance) C4'-P energy: -18.980
bonds (distance) P-C4' energy: -13.185
flat angles C4'-P-C4' energy: -20.535
flat angles P-C4'-P energy: -2.907
tors. eta vs tors. theta energy: -18.587
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: 7
=====================================
Write number: 162
Temperature: 1.285714
Total energy: -239.996129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.996129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.818999 (E_RNA)
where:
Base-Base interactions energy: -179.183
where: short stacking energy: -75.100
Base-Backbone interact. energy: -0.045
local terms energy: -64.590939
where:
bonds (distance) C4'-P energy: -10.375
bonds (distance) P-C4' energy: -16.167
flat angles C4'-P-C4' energy: -16.049
flat angles P-C4'-P energy: -3.965
tors. eta vs tors. theta energy: -18.035
Dist. restrs. and SS energy: 3.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 162
Temperature: 1.350000
Total energy: -255.359099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.359099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.620921 (E_RNA)
where:
Base-Base interactions energy: -179.975
where: short stacking energy: -69.303
Base-Backbone interact. energy: -0.472
local terms energy: -77.173891
where:
bonds (distance) C4'-P energy: -15.892
bonds (distance) P-C4' energy: -21.743
flat angles C4'-P-C4' energy: -17.219
flat angles P-C4'-P energy: -4.585
tors. eta vs tors. theta energy: -17.735
Dist. restrs. and SS energy: 2.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -337.085162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.085162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.194974 (E_RNA)
where:
Base-Base interactions energy: -245.813
where: short stacking energy: -90.754
Base-Backbone interact. energy: -1.322
local terms energy: -90.059341
where:
bonds (distance) C4'-P energy: -15.896
bonds (distance) P-C4' energy: -14.362
flat angles C4'-P-C4' energy: -20.259
flat angles P-C4'-P energy: -17.408
tors. eta vs tors. theta energy: -22.135
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: 163
Temperature: 0.964286
Total energy: -329.984880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.984880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.170259 (E_RNA)
where:
Base-Base interactions energy: -245.864
where: short stacking energy: -99.404
Base-Backbone interact. energy: 2.431
local terms energy: -86.737576
where:
bonds (distance) C4'-P energy: -16.449
bonds (distance) P-C4' energy: -17.324
flat angles C4'-P-C4' energy: -22.304
flat angles P-C4'-P energy: -9.823
tors. eta vs tors. theta energy: -20.837
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: 163
Temperature: 1.028571
Total energy: -273.679341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.679341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.679341 (E_RNA)
where:
Base-Base interactions energy: -182.214
where: short stacking energy: -66.661
Base-Backbone interact. energy: -0.487
local terms energy: -90.978560
where:
bonds (distance) C4'-P energy: -20.051
bonds (distance) P-C4' energy: -21.678
flat angles C4'-P-C4' energy: -19.942
flat angles P-C4'-P energy: -13.253
tors. eta vs tors. theta energy: -16.053
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: 163
Temperature: 1.092857
Total energy: -292.538273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.538273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.840890 (E_RNA)
where:
Base-Base interactions energy: -209.273
where: short stacking energy: -78.676
Base-Backbone interact. energy: -0.338
local terms energy: -83.230717
where:
bonds (distance) C4'-P energy: -15.202
bonds (distance) P-C4' energy: -17.644
flat angles C4'-P-C4' energy: -16.290
flat angles P-C4'-P energy: -13.757
tors. eta vs tors. theta energy: -20.338
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 163
Temperature: 1.157143
Total energy: -277.438904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.438904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.738223 (E_RNA)
where:
Base-Base interactions energy: -198.645
where: short stacking energy: -75.501
Base-Backbone interact. energy: -0.482
local terms energy: -78.610720
where:
bonds (distance) C4'-P energy: -13.125
bonds (distance) P-C4' energy: -14.103
flat angles C4'-P-C4' energy: -18.437
flat angles P-C4'-P energy: -9.687
tors. eta vs tors. theta energy: -23.259
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: 7
=====================================
Write number: 163
Temperature: 1.221429
Total energy: -252.113387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.113387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.142045 (E_RNA)
where:
Base-Base interactions energy: -180.616
where: short stacking energy: -71.301
Base-Backbone interact. energy: -0.191
local terms energy: -74.335005
where:
bonds (distance) C4'-P energy: -16.203
bonds (distance) P-C4' energy: -15.652
flat angles C4'-P-C4' energy: -18.189
flat angles P-C4'-P energy: -6.779
tors. eta vs tors. theta energy: -17.513
Dist. restrs. and SS energy: 3.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 163
Temperature: 1.285714
Total energy: -273.838063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.838063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.910025 (E_RNA)
where:
Base-Base interactions energy: -201.948
where: short stacking energy: -71.393
Base-Backbone interact. energy: -0.693
local terms energy: -71.269383
where:
bonds (distance) C4'-P energy: -17.410
bonds (distance) P-C4' energy: -16.039
flat angles C4'-P-C4' energy: -14.004
flat angles P-C4'-P energy: -2.042
tors. eta vs tors. theta energy: -21.774
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: 163
Temperature: 1.350000
Total energy: -204.654970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.654970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.148407 (E_RNA)
where:
Base-Base interactions energy: -148.746
where: short stacking energy: -57.457
Base-Backbone interact. energy: 0.951
local terms energy: -61.353875
where:
bonds (distance) C4'-P energy: -15.600
bonds (distance) P-C4' energy: -11.955
flat angles C4'-P-C4' energy: -14.991
flat angles P-C4'-P energy: -8.839
tors. eta vs tors. theta energy: -9.969
Dist. restrs. and SS energy: 4.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -324.831861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.831861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.942927 (E_RNA)
where:
Base-Base interactions energy: -226.219
where: short stacking energy: -90.211
Base-Backbone interact. energy: -1.452
local terms energy: -97.271446
where:
bonds (distance) C4'-P energy: -21.301
bonds (distance) P-C4' energy: -20.026
flat angles C4'-P-C4' energy: -19.563
flat angles P-C4'-P energy: -13.440
tors. eta vs tors. theta energy: -22.943
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: 8
=====================================
Write number: 164
Temperature: 0.964286
Total energy: -334.210498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.210498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.275725 (E_RNA)
where:
Base-Base interactions energy: -241.886
where: short stacking energy: -93.206
Base-Backbone interact. energy: 0.185
local terms energy: -92.574791
where:
bonds (distance) C4'-P energy: -15.672
bonds (distance) P-C4' energy: -18.979
flat angles C4'-P-C4' energy: -21.562
flat angles P-C4'-P energy: -15.061
tors. eta vs tors. theta energy: -21.301
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: 2
=====================================
Write number: 164
Temperature: 1.028571
Total energy: -286.235927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.235927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.470454 (E_RNA)
where:
Base-Base interactions energy: -202.098
where: short stacking energy: -82.751
Base-Backbone interact. energy: -0.966
local terms energy: -83.406941
where:
bonds (distance) C4'-P energy: -19.832
bonds (distance) P-C4' energy: -15.790
flat angles C4'-P-C4' energy: -21.262
flat angles P-C4'-P energy: -11.085
tors. eta vs tors. theta energy: -15.438
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: 164
Temperature: 1.092857
Total energy: -301.616641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.616641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.788839 (E_RNA)
where:
Base-Base interactions energy: -214.625
where: short stacking energy: -72.797
Base-Backbone interact. energy: -0.471
local terms energy: -86.693455
where:
bonds (distance) C4'-P energy: -14.026
bonds (distance) P-C4' energy: -23.963
flat angles C4'-P-C4' energy: -19.446
flat angles P-C4'-P energy: -10.604
tors. eta vs tors. theta energy: -18.653
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: 7
=====================================
Write number: 164
Temperature: 1.157143
Total energy: -257.176901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.176901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.469871 (E_RNA)
where:
Base-Base interactions energy: -186.908
where: short stacking energy: -72.123
Base-Backbone interact. energy: -0.124
local terms energy: -73.437584
where:
bonds (distance) C4'-P energy: -19.278
bonds (distance) P-C4' energy: -17.174
flat angles C4'-P-C4' energy: -14.694
flat angles P-C4'-P energy: -5.805
tors. eta vs tors. theta energy: -16.486
Dist. restrs. and SS energy: 3.293 (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: 1
=====================================
Write number: 164
Temperature: 1.221429
Total energy: -259.045702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.045702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.243488 (E_RNA)
where:
Base-Base interactions energy: -186.847
where: short stacking energy: -72.657
Base-Backbone interact. energy: 1.450
local terms energy: -73.846110
where:
bonds (distance) C4'-P energy: -19.486
bonds (distance) P-C4' energy: -17.039
flat angles C4'-P-C4' energy: -14.840
flat angles P-C4'-P energy: -10.461
tors. eta vs tors. theta energy: -12.019
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: 7, replica: 6
=====================================
Write number: 164
Temperature: 1.285714
Total energy: -263.479984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.479984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.583322 (E_RNA)
where:
Base-Base interactions energy: -196.345
where: short stacking energy: -72.844
Base-Backbone interact. energy: 0.240
local terms energy: -67.477975
where:
bonds (distance) C4'-P energy: -14.586
bonds (distance) P-C4' energy: -20.225
flat angles C4'-P-C4' energy: -14.905
flat angles P-C4'-P energy: -2.782
tors. eta vs tors. theta energy: -14.980
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: 8, replica: 3
=====================================
Write number: 164
Temperature: 1.350000
Total energy: -220.096465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.096465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.897999 (E_RNA)
where:
Base-Base interactions energy: -155.309
where: short stacking energy: -50.803
Base-Backbone interact. energy: -1.351
local terms energy: -67.238096
where:
bonds (distance) C4'-P energy: -21.571
bonds (distance) P-C4' energy: -16.923
flat angles C4'-P-C4' energy: -13.459
flat angles P-C4'-P energy: -5.092
tors. eta vs tors. theta energy: -10.193
Dist. restrs. and SS energy: 3.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 165
Temperature: 0.900000
Total energy: -332.396527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.396527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.415378 (E_RNA)
where:
Base-Base interactions energy: -239.696
where: short stacking energy: -95.664
Base-Backbone interact. energy: 0.052
local terms energy: -92.771977
where:
bonds (distance) C4'-P energy: -20.022
bonds (distance) P-C4' energy: -20.158
flat angles C4'-P-C4' energy: -17.904
flat angles P-C4'-P energy: -12.791
tors. eta vs tors. theta energy: -21.897
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: 165
Temperature: 0.964286
Total energy: -341.016918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.016918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.093855 (E_RNA)
where:
Base-Base interactions energy: -244.599
where: short stacking energy: -94.503
Base-Backbone interact. energy: -0.057
local terms energy: -96.437447
where:
bonds (distance) C4'-P energy: -20.588
bonds (distance) P-C4' energy: -19.085
flat angles C4'-P-C4' energy: -20.703
flat angles P-C4'-P energy: -15.062
tors. eta vs tors. theta energy: -20.999
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: 2
=====================================
Write number: 165
Temperature: 1.028571
Total energy: -282.876076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.876076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.005367 (E_RNA)
where:
Base-Base interactions energy: -197.098
where: short stacking energy: -71.740
Base-Backbone interact. energy: 0.120
local terms energy: -86.027668
where:
bonds (distance) C4'-P energy: -18.067
bonds (distance) P-C4' energy: -19.277
flat angles C4'-P-C4' energy: -20.474
flat angles P-C4'-P energy: -14.418
tors. eta vs tors. theta energy: -13.791
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: 165
Temperature: 1.092857
Total energy: -265.434193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.434193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.157068 (E_RNA)
where:
Base-Base interactions energy: -190.207
where: short stacking energy: -76.602
Base-Backbone interact. energy: 0.623
local terms energy: -79.572642
where:
bonds (distance) C4'-P energy: -17.192
bonds (distance) P-C4' energy: -17.343
flat angles C4'-P-C4' energy: -15.717
flat angles P-C4'-P energy: -11.734
tors. eta vs tors. theta energy: -17.587
Dist. restrs. and SS energy: 3.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 165
Temperature: 1.157143
Total energy: -286.218702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.218702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.363797 (E_RNA)
where:
Base-Base interactions energy: -209.409
where: short stacking energy: -82.472
Base-Backbone interact. energy: -0.166
local terms energy: -76.788819
where:
bonds (distance) C4'-P energy: -9.656
bonds (distance) P-C4' energy: -15.858
flat angles C4'-P-C4' energy: -17.058
flat angles P-C4'-P energy: -13.670
tors. eta vs tors. theta energy: -20.548
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: 165
Temperature: 1.221429
Total energy: -261.647927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.647927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.983525 (E_RNA)
where:
Base-Base interactions energy: -179.869
where: short stacking energy: -72.214
Base-Backbone interact. energy: -0.295
local terms energy: -81.819564
where:
bonds (distance) C4'-P energy: -17.298
bonds (distance) P-C4' energy: -17.318
flat angles C4'-P-C4' energy: -21.229
flat angles P-C4'-P energy: -12.946
tors. eta vs tors. theta energy: -13.029
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: 6
=====================================
Write number: 165
Temperature: 1.285714
Total energy: -257.773133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.773133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.043659 (E_RNA)
where:
Base-Base interactions energy: -195.752
where: short stacking energy: -69.356
Base-Backbone interact. energy: 0.142
local terms energy: -62.433592
where:
bonds (distance) C4'-P energy: -11.842
bonds (distance) P-C4' energy: -19.686
flat angles C4'-P-C4' energy: -12.726
flat angles P-C4'-P energy: -1.041
tors. eta vs tors. theta energy: -17.139
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: 8, replica: 3
=====================================
Write number: 165
Temperature: 1.350000
Total energy: -192.948880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.948880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.339207 (E_RNA)
where:
Base-Base interactions energy: -140.701
where: short stacking energy: -50.001
Base-Backbone interact. energy: -0.569
local terms energy: -60.069703
where:
bonds (distance) C4'-P energy: -14.929
bonds (distance) P-C4' energy: -16.349
flat angles C4'-P-C4' energy: -16.845
flat angles P-C4'-P energy: -5.022
tors. eta vs tors. theta energy: -6.925
Dist. restrs. and SS energy: 8.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -336.626713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.626713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.664888 (E_RNA)
where:
Base-Base interactions energy: -240.152
where: short stacking energy: -97.248
Base-Backbone interact. energy: -0.567
local terms energy: -95.945442
where:
bonds (distance) C4'-P energy: -19.434
bonds (distance) P-C4' energy: -18.691
flat angles C4'-P-C4' energy: -21.009
flat angles P-C4'-P energy: -14.119
tors. eta vs tors. theta energy: -22.693
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: 8
=====================================
Write number: 166
Temperature: 0.964286
Total energy: -328.675173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.675173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.136564 (E_RNA)
where:
Base-Base interactions energy: -234.928
where: short stacking energy: -92.400
Base-Backbone interact. energy: -0.409
local terms energy: -93.799314
where:
bonds (distance) C4'-P energy: -19.607
bonds (distance) P-C4' energy: -15.563
flat angles C4'-P-C4' energy: -21.519
flat angles P-C4'-P energy: -15.189
tors. eta vs tors. theta energy: -21.921
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 166
Temperature: 1.028571
Total energy: -264.348469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.348469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.432120 (E_RNA)
where:
Base-Base interactions energy: -181.750
where: short stacking energy: -72.588
Base-Backbone interact. energy: -1.162
local terms energy: -81.520528
where:
bonds (distance) C4'-P energy: -16.738
bonds (distance) P-C4' energy: -17.744
flat angles C4'-P-C4' energy: -21.961
flat angles P-C4'-P energy: -10.345
tors. eta vs tors. theta energy: -14.732
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: 166
Temperature: 1.092857
Total energy: -251.552782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.552782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.195635 (E_RNA)
where:
Base-Base interactions energy: -192.651
where: short stacking energy: -78.228
Base-Backbone interact. energy: 1.042
local terms energy: -63.586495
where:
bonds (distance) C4'-P energy: -9.764
bonds (distance) P-C4' energy: -21.763
flat angles C4'-P-C4' energy: -9.805
flat angles P-C4'-P energy: -4.134
tors. eta vs tors. theta energy: -18.121
Dist. restrs. and SS energy: 3.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 166
Temperature: 1.157143
Total energy: -256.594582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.594582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.756648 (E_RNA)
where:
Base-Base interactions energy: -172.882
where: short stacking energy: -68.371
Base-Backbone interact. energy: 1.173
local terms energy: -85.047782
where:
bonds (distance) C4'-P energy: -15.341
bonds (distance) P-C4' energy: -23.501
flat angles C4'-P-C4' energy: -17.104
flat angles P-C4'-P energy: -13.205
tors. eta vs tors. theta energy: -15.897
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: 6, replica: 4
=====================================
Write number: 166
Temperature: 1.221429
Total energy: -283.880380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.880380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.164930 (E_RNA)
where:
Base-Base interactions energy: -201.701
where: short stacking energy: -78.048
Base-Backbone interact. energy: 2.203
local terms energy: -84.667536
where:
bonds (distance) C4'-P energy: -13.868
bonds (distance) P-C4' energy: -18.049
flat angles C4'-P-C4' energy: -21.401
flat angles P-C4'-P energy: -13.444
tors. eta vs tors. theta energy: -17.905
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: 3
=====================================
Write number: 166
Temperature: 1.285714
Total energy: -232.701719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.701719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.060109 (E_RNA)
where:
Base-Base interactions energy: -167.080
where: short stacking energy: -57.215
Base-Backbone interact. energy: -0.653
local terms energy: -66.327448
where:
bonds (distance) C4'-P energy: -16.436
bonds (distance) P-C4' energy: -16.009
flat angles C4'-P-C4' energy: -12.027
flat angles P-C4'-P energy: -9.604
tors. eta vs tors. theta energy: -12.251
Dist. restrs. and SS energy: 1.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -233.630762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.630762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.664101 (E_RNA)
where:
Base-Base interactions energy: -170.680
where: short stacking energy: -60.737
Base-Backbone interact. energy: 2.479
local terms energy: -70.462804
where:
bonds (distance) C4'-P energy: -16.266
bonds (distance) P-C4' energy: -22.067
flat angles C4'-P-C4' energy: -13.075
flat angles P-C4'-P energy: -5.797
tors. eta vs tors. theta energy: -13.257
Dist. restrs. and SS energy: 5.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 167
Temperature: 0.900000
Total energy: -343.419151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.419151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.422094 (E_RNA)
where:
Base-Base interactions energy: -243.733
where: short stacking energy: -94.861
Base-Backbone interact. energy: -2.392
local terms energy: -97.296549
where:
bonds (distance) C4'-P energy: -18.925
bonds (distance) P-C4' energy: -18.996
flat angles C4'-P-C4' energy: -23.192
flat angles P-C4'-P energy: -13.228
tors. eta vs tors. theta energy: -22.955
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: 8
=====================================
Write number: 167
Temperature: 0.964286
Total energy: -334.622137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.622137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.712195 (E_RNA)
where:
Base-Base interactions energy: -238.733
where: short stacking energy: -90.076
Base-Backbone interact. energy: -0.358
local terms energy: -95.620869
where:
bonds (distance) C4'-P energy: -18.130
bonds (distance) P-C4' energy: -19.806
flat angles C4'-P-C4' energy: -20.910
flat angles P-C4'-P energy: -17.033
tors. eta vs tors. theta energy: -19.741
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: 167
Temperature: 1.028571
Total energy: -251.898711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.898711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.092697 (E_RNA)
where:
Base-Base interactions energy: -182.770
where: short stacking energy: -64.303
Base-Backbone interact. energy: -0.705
local terms energy: -68.617366
where:
bonds (distance) C4'-P energy: -16.379
bonds (distance) P-C4' energy: -15.766
flat angles C4'-P-C4' energy: -17.532
flat angles P-C4'-P energy: -6.656
tors. eta vs tors. theta energy: -12.285
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: 1
=====================================
Write number: 167
Temperature: 1.092857
Total energy: -265.516066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.516066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.564088 (E_RNA)
where:
Base-Base interactions energy: -180.880
where: short stacking energy: -73.880
Base-Backbone interact. energy: -1.556
local terms energy: -83.127807
where:
bonds (distance) C4'-P energy: -18.188
bonds (distance) P-C4' energy: -11.963
flat angles C4'-P-C4' energy: -20.804
flat angles P-C4'-P energy: -13.409
tors. eta vs tors. theta energy: -18.763
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: 7
=====================================
Write number: 167
Temperature: 1.157143
Total energy: -250.360678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.360678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.405927 (E_RNA)
where:
Base-Base interactions energy: -170.895
where: short stacking energy: -69.084
Base-Backbone interact. energy: 0.684
local terms energy: -83.194868
where:
bonds (distance) C4'-P energy: -16.098
bonds (distance) P-C4' energy: -18.464
flat angles C4'-P-C4' energy: -18.493
flat angles P-C4'-P energy: -11.052
tors. eta vs tors. theta energy: -19.087
Dist. restrs. and SS energy: 3.045 (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: 4
=====================================
Write number: 167
Temperature: 1.221429
Total energy: -275.967400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.967400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.435797 (E_RNA)
where:
Base-Base interactions energy: -194.798
where: short stacking energy: -74.507
Base-Backbone interact. energy: -0.377
local terms energy: -81.260546
where:
bonds (distance) C4'-P energy: -12.821
bonds (distance) P-C4' energy: -17.969
flat angles C4'-P-C4' energy: -18.092
flat angles P-C4'-P energy: -12.813
tors. eta vs tors. theta energy: -19.566
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: 3
=====================================
Write number: 167
Temperature: 1.285714
Total energy: -211.006617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.006617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.722996 (E_RNA)
where:
Base-Base interactions energy: -146.957
where: short stacking energy: -54.385
Base-Backbone interact. energy: -0.220
local terms energy: -65.546878
where:
bonds (distance) C4'-P energy: -14.583
bonds (distance) P-C4' energy: -18.128
flat angles C4'-P-C4' energy: -13.914
flat angles P-C4'-P energy: -8.074
tors. eta vs tors. theta energy: -10.848
Dist. restrs. and SS energy: 1.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -203.086535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.086535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.495861 (E_RNA)
where:
Base-Base interactions energy: -152.025
where: short stacking energy: -54.144
Base-Backbone interact. energy: -0.619
local terms energy: -53.851746
where:
bonds (distance) C4'-P energy: -14.036
bonds (distance) P-C4' energy: -14.413
flat angles C4'-P-C4' energy: -9.448
flat angles P-C4'-P energy: 0.857
tors. eta vs tors. theta energy: -16.812
Dist. restrs. and SS energy: 3.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -331.192458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.192458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.302268 (E_RNA)
where:
Base-Base interactions energy: -239.086
where: short stacking energy: -92.159
Base-Backbone interact. energy: -1.006
local terms energy: -91.210651
where:
bonds (distance) C4'-P energy: -17.779
bonds (distance) P-C4' energy: -20.802
flat angles C4'-P-C4' energy: -18.277
flat angles P-C4'-P energy: -12.201
tors. eta vs tors. theta energy: -22.152
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: 8
=====================================
Write number: 168
Temperature: 0.964286
Total energy: -325.375718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.375718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.385082 (E_RNA)
where:
Base-Base interactions energy: -240.632
where: short stacking energy: -91.907
Base-Backbone interact. energy: -0.483
local terms energy: -84.270594
where:
bonds (distance) C4'-P energy: -16.212
bonds (distance) P-C4' energy: -15.481
flat angles C4'-P-C4' energy: -15.465
flat angles P-C4'-P energy: -12.569
tors. eta vs tors. theta energy: -24.544
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: 1
=====================================
Write number: 168
Temperature: 1.028571
Total energy: -296.887351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.887351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.036392 (E_RNA)
where:
Base-Base interactions energy: -211.611
where: short stacking energy: -89.833
Base-Backbone interact. energy: 1.215
local terms energy: -86.640921
where:
bonds (distance) C4'-P energy: -16.313
bonds (distance) P-C4' energy: -16.749
flat angles C4'-P-C4' energy: -21.080
flat angles P-C4'-P energy: -11.237
tors. eta vs tors. theta energy: -21.262
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: 2
=====================================
Write number: 168
Temperature: 1.092857
Total energy: -260.896075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.896075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.930711 (E_RNA)
where:
Base-Base interactions energy: -189.993
where: short stacking energy: -76.887
Base-Backbone interact. energy: -0.314
local terms energy: -70.624275
where:
bonds (distance) C4'-P energy: -14.888
bonds (distance) P-C4' energy: -15.513
flat angles C4'-P-C4' energy: -17.739
flat angles P-C4'-P energy: -7.477
tors. eta vs tors. theta energy: -15.007
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: 168
Temperature: 1.157143
Total energy: -289.281414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.281414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.306587 (E_RNA)
where:
Base-Base interactions energy: -207.962
where: short stacking energy: -86.358
Base-Backbone interact. energy: 0.106
local terms energy: -81.450845
where:
bonds (distance) C4'-P energy: -12.383
bonds (distance) P-C4' energy: -18.780
flat angles C4'-P-C4' energy: -16.614
flat angles P-C4'-P energy: -14.120
tors. eta vs tors. theta energy: -19.554
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: 7
=====================================
Write number: 168
Temperature: 1.221429
Total energy: -254.223534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.223534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.709645 (E_RNA)
where:
Base-Base interactions energy: -186.514
where: short stacking energy: -74.094
Base-Backbone interact. energy: 2.866
local terms energy: -71.061425
where:
bonds (distance) C4'-P energy: -20.423
bonds (distance) P-C4' energy: -10.856
flat angles C4'-P-C4' energy: -15.660
flat angles P-C4'-P energy: -10.507
tors. eta vs tors. theta energy: -13.615
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: 7, replica: 6
=====================================
Write number: 168
Temperature: 1.285714
Total energy: -225.901390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.901390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.799179 (E_RNA)
where:
Base-Base interactions energy: -161.500
where: short stacking energy: -52.988
Base-Backbone interact. energy: -1.012
local terms energy: -64.287257
where:
bonds (distance) C4'-P energy: -18.166
bonds (distance) P-C4' energy: -15.997
flat angles C4'-P-C4' energy: -17.275
flat angles P-C4'-P energy: -5.231
tors. eta vs tors. theta energy: -7.618
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: 168
Temperature: 1.350000
Total energy: -203.404324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.404324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.625493 (E_RNA)
where:
Base-Base interactions energy: -139.493
where: short stacking energy: -47.887
Base-Backbone interact. energy: -0.474
local terms energy: -66.658241
where:
bonds (distance) C4'-P energy: -12.484
bonds (distance) P-C4' energy: -10.737
flat angles C4'-P-C4' energy: -16.574
flat angles P-C4'-P energy: -13.100
tors. eta vs tors. theta energy: -13.763
Dist. restrs. and SS energy: 3.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -324.971202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.971202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.005388 (E_RNA)
where:
Base-Base interactions energy: -239.049
where: short stacking energy: -91.321
Base-Backbone interact. energy: -0.941
local terms energy: -85.015772
where:
bonds (distance) C4'-P energy: -15.845
bonds (distance) P-C4' energy: -18.980
flat angles C4'-P-C4' energy: -19.286
flat angles P-C4'-P energy: -13.227
tors. eta vs tors. theta energy: -17.678
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: 8
=====================================
Write number: 169
Temperature: 0.964286
Total energy: -335.880111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.880111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.044022 (E_RNA)
where:
Base-Base interactions energy: -245.468
where: short stacking energy: -96.359
Base-Backbone interact. energy: -0.161
local terms energy: -90.415142
where:
bonds (distance) C4'-P energy: -18.998
bonds (distance) P-C4' energy: -14.684
flat angles C4'-P-C4' energy: -19.782
flat angles P-C4'-P energy: -14.827
tors. eta vs tors. theta energy: -22.124
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: 1
=====================================
Write number: 169
Temperature: 1.028571
Total energy: -294.395303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.395303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.559883 (E_RNA)
where:
Base-Base interactions energy: -203.904
where: short stacking energy: -90.571
Base-Backbone interact. energy: -0.114
local terms energy: -90.541654
where:
bonds (distance) C4'-P energy: -16.421
bonds (distance) P-C4' energy: -20.133
flat angles C4'-P-C4' energy: -22.739
flat angles P-C4'-P energy: -11.072
tors. eta vs tors. theta energy: -20.176
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 169
Temperature: 1.092857
Total energy: -265.934421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.934421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.978738 (E_RNA)
where:
Base-Base interactions energy: -189.960
where: short stacking energy: -71.093
Base-Backbone interact. energy: 2.421
local terms energy: -78.440063
where:
bonds (distance) C4'-P energy: -14.715
bonds (distance) P-C4' energy: -17.596
flat angles C4'-P-C4' energy: -15.825
flat angles P-C4'-P energy: -11.490
tors. eta vs tors. theta energy: -18.814
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: 4
=====================================
Write number: 169
Temperature: 1.157143
Total energy: -274.256708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.256708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.341546 (E_RNA)
where:
Base-Base interactions energy: -193.422
where: short stacking energy: -72.824
Base-Backbone interact. energy: 0.297
local terms energy: -81.216671
where:
bonds (distance) C4'-P energy: -17.365
bonds (distance) P-C4' energy: -14.271
flat angles C4'-P-C4' energy: -22.023
flat angles P-C4'-P energy: -10.857
tors. eta vs tors. theta energy: -16.700
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: 6
=====================================
Write number: 169
Temperature: 1.221429
Total energy: -225.793435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.793435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.623473 (E_RNA)
where:
Base-Base interactions energy: -162.880
where: short stacking energy: -59.410
Base-Backbone interact. energy: -0.577
local terms energy: -74.167002
where:
bonds (distance) C4'-P energy: -14.441
bonds (distance) P-C4' energy: -15.814
flat angles C4'-P-C4' energy: -17.870
flat angles P-C4'-P energy: -15.374
tors. eta vs tors. theta energy: -10.668
Dist. restrs. and SS energy: 11.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 169
Temperature: 1.285714
Total energy: -247.704187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.704187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.966578 (E_RNA)
where:
Base-Base interactions energy: -185.357
where: short stacking energy: -68.852
Base-Backbone interact. energy: 0.852
local terms energy: -63.461545
where:
bonds (distance) C4'-P energy: -16.984
bonds (distance) P-C4' energy: -6.502
flat angles C4'-P-C4' energy: -14.029
flat angles P-C4'-P energy: -11.447
tors. eta vs tors. theta energy: -14.501
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: 169
Temperature: 1.350000
Total energy: -216.261984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.261984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.662960 (E_RNA)
where:
Base-Base interactions energy: -155.983
where: short stacking energy: -59.934
Base-Backbone interact. energy: -1.170
local terms energy: -62.510320
where:
bonds (distance) C4'-P energy: -11.994
bonds (distance) P-C4' energy: -12.285
flat angles C4'-P-C4' energy: -17.362
flat angles P-C4'-P energy: -9.816
tors. eta vs tors. theta energy: -11.053
Dist. restrs. and SS energy: 3.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 170
Temperature: 0.900000
Total energy: -337.611413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.611413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.692185 (E_RNA)
where:
Base-Base interactions energy: -248.106
where: short stacking energy: -96.245
Base-Backbone interact. energy: -0.523
local terms energy: -89.063579
where:
bonds (distance) C4'-P energy: -19.682
bonds (distance) P-C4' energy: -16.660
flat angles C4'-P-C4' energy: -16.882
flat angles P-C4'-P energy: -13.585
tors. eta vs tors. theta energy: -22.255
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: 170
Temperature: 0.964286
Total energy: -327.123399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.123399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.222193 (E_RNA)
where:
Base-Base interactions energy: -238.318
where: short stacking energy: -90.693
Base-Backbone interact. energy: -0.555
local terms energy: -88.348357
where:
bonds (distance) C4'-P energy: -16.475
bonds (distance) P-C4' energy: -21.119
flat angles C4'-P-C4' energy: -22.569
flat angles P-C4'-P energy: -6.346
tors. eta vs tors. theta energy: -21.839
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: 1
=====================================
Write number: 170
Temperature: 1.028571
Total energy: -290.806073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.806073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.083960 (E_RNA)
where:
Base-Base interactions energy: -201.885
where: short stacking energy: -83.225
Base-Backbone interact. energy: 0.751
local terms energy: -89.949867
where:
bonds (distance) C4'-P energy: -18.515
bonds (distance) P-C4' energy: -16.478
flat angles C4'-P-C4' energy: -22.145
flat angles P-C4'-P energy: -13.730
tors. eta vs tors. theta energy: -19.081
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 170
Temperature: 1.092857
Total energy: -256.604039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.604039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.668010 (E_RNA)
where:
Base-Base interactions energy: -186.504
where: short stacking energy: -63.708
Base-Backbone interact. energy: -0.999
local terms energy: -69.165456
where:
bonds (distance) C4'-P energy: -19.038
bonds (distance) P-C4' energy: -14.374
flat angles C4'-P-C4' energy: -19.616
flat angles P-C4'-P energy: -4.127
tors. eta vs tors. theta energy: -12.010
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: 170
Temperature: 1.157143
Total energy: -252.153997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.153997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.712590 (E_RNA)
where:
Base-Base interactions energy: -180.688
where: short stacking energy: -62.569
Base-Backbone interact. energy: -1.673
local terms energy: -70.351741
where:
bonds (distance) C4'-P energy: -15.175
bonds (distance) P-C4' energy: -14.968
flat angles C4'-P-C4' energy: -17.927
flat angles P-C4'-P energy: -12.481
tors. eta vs tors. theta energy: -9.801
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: 170
Temperature: 1.221429
Total energy: -279.070435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.070435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.426997 (E_RNA)
where:
Base-Base interactions energy: -199.543
where: short stacking energy: -79.395
Base-Backbone interact. energy: -1.222
local terms energy: -78.661908
where:
bonds (distance) C4'-P energy: -16.239
bonds (distance) P-C4' energy: -16.273
flat angles C4'-P-C4' energy: -18.686
flat angles P-C4'-P energy: -9.092
tors. eta vs tors. theta energy: -18.372
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: 7, replica: 7
=====================================
Write number: 170
Temperature: 1.285714
Total energy: -257.814102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.814102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.894172 (E_RNA)
where:
Base-Base interactions energy: -177.463
where: short stacking energy: -67.249
Base-Backbone interact. energy: -0.319
local terms energy: -80.111953
where:
bonds (distance) C4'-P energy: -18.958
bonds (distance) P-C4' energy: -21.668
flat angles C4'-P-C4' energy: -17.699
flat angles P-C4'-P energy: -3.739
tors. eta vs tors. theta energy: -18.047
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: 8, replica: 3
=====================================
Write number: 170
Temperature: 1.350000
Total energy: -212.044906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.044906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.469091 (E_RNA)
where:
Base-Base interactions energy: -148.050
where: short stacking energy: -50.451
Base-Backbone interact. energy: -0.356
local terms energy: -65.063071
where:
bonds (distance) C4'-P energy: -17.833
bonds (distance) P-C4' energy: -9.886
flat angles C4'-P-C4' energy: -17.221
flat angles P-C4'-P energy: -10.345
tors. eta vs tors. theta energy: -9.777
Dist. restrs. and SS energy: 1.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 171
Temperature: 0.900000
Total energy: -336.666618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.666618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.725483 (E_RNA)
where:
Base-Base interactions energy: -249.548
where: short stacking energy: -94.714
Base-Backbone interact. energy: 1.289
local terms energy: -88.466334
where:
bonds (distance) C4'-P energy: -19.557
bonds (distance) P-C4' energy: -20.107
flat angles C4'-P-C4' energy: -15.363
flat angles P-C4'-P energy: -12.175
tors. eta vs tors. theta energy: -21.265
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: 5
=====================================
Write number: 171
Temperature: 0.964286
Total energy: -336.088944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.088944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.231848 (E_RNA)
where:
Base-Base interactions energy: -243.077
where: short stacking energy: -95.791
Base-Backbone interact. energy: -0.408
local terms energy: -92.747375
where:
bonds (distance) C4'-P energy: -18.644
bonds (distance) P-C4' energy: -17.798
flat angles C4'-P-C4' energy: -20.492
flat angles P-C4'-P energy: -10.290
tors. eta vs tors. theta energy: -25.524
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: 1
=====================================
Write number: 171
Temperature: 1.028571
Total energy: -303.641314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.641314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.676003 (E_RNA)
where:
Base-Base interactions energy: -215.174
where: short stacking energy: -82.537
Base-Backbone interact. energy: 0.557
local terms energy: -89.058964
where:
bonds (distance) C4'-P energy: -17.256
bonds (distance) P-C4' energy: -19.884
flat angles C4'-P-C4' energy: -23.174
flat angles P-C4'-P energy: -11.368
tors. eta vs tors. theta energy: -17.377
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: 4, replica: 6
=====================================
Write number: 171
Temperature: 1.092857
Total energy: -248.667637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.667637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.106501 (E_RNA)
where:
Base-Base interactions energy: -177.167
where: short stacking energy: -58.921
Base-Backbone interact. energy: 0.210
local terms energy: -73.150149
where:
bonds (distance) C4'-P energy: -19.956
bonds (distance) P-C4' energy: -17.548
flat angles C4'-P-C4' energy: -10.347
flat angles P-C4'-P energy: -12.215
tors. eta vs tors. theta energy: -13.083
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: 5, replica: 2
=====================================
Write number: 171
Temperature: 1.157143
Total energy: -255.609603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.609603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.673938 (E_RNA)
where:
Base-Base interactions energy: -181.664
where: short stacking energy: -60.967
Base-Backbone interact. energy: -0.013
local terms energy: -73.996450
where:
bonds (distance) C4'-P energy: -17.499
bonds (distance) P-C4' energy: -17.065
flat angles C4'-P-C4' energy: -14.830
flat angles P-C4'-P energy: -10.678
tors. eta vs tors. theta energy: -13.924
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: 7
=====================================
Write number: 171
Temperature: 1.221429
Total energy: -250.017926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.017926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.199086 (E_RNA)
where:
Base-Base interactions energy: -187.895
where: short stacking energy: -68.018
Base-Backbone interact. energy: 2.474
local terms energy: -64.777812
where:
bonds (distance) C4'-P energy: -16.193
bonds (distance) P-C4' energy: -13.266
flat angles C4'-P-C4' energy: -16.142
flat angles P-C4'-P energy: -5.564
tors. eta vs tors. theta energy: -13.613
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: 4
=====================================
Write number: 171
Temperature: 1.285714
Total energy: -281.001293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.001293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.131440 (E_RNA)
where:
Base-Base interactions energy: -201.679
where: short stacking energy: -74.919
Base-Backbone interact. energy: -0.279
local terms energy: -79.173618
where:
bonds (distance) C4'-P energy: -12.992
bonds (distance) P-C4' energy: -14.757
flat angles C4'-P-C4' energy: -22.402
flat angles P-C4'-P energy: -12.380
tors. eta vs tors. theta energy: -16.642
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: 8, replica: 3
=====================================
Write number: 171
Temperature: 1.350000
Total energy: -226.637160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.637160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.897117 (E_RNA)
where:
Base-Base interactions energy: -159.531
where: short stacking energy: -62.015
Base-Backbone interact. energy: 0.081
local terms energy: -72.446928
where:
bonds (distance) C4'-P energy: -17.981
bonds (distance) P-C4' energy: -14.060
flat angles C4'-P-C4' energy: -13.942
flat angles P-C4'-P energy: -6.519
tors. eta vs tors. theta energy: -19.945
Dist. restrs. and SS energy: 5.260 (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: 172
Temperature: 0.900000
Total energy: -352.666899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.666899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.812687 (E_RNA)
where:
Base-Base interactions energy: -251.640
where: short stacking energy: -101.823
Base-Backbone interact. energy: 0.613
local terms energy: -101.785462
where:
bonds (distance) C4'-P energy: -18.486
bonds (distance) P-C4' energy: -20.023
flat angles C4'-P-C4' energy: -23.171
flat angles P-C4'-P energy: -15.078
tors. eta vs tors. theta energy: -25.028
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: 2, replica: 8
=====================================
Write number: 172
Temperature: 0.964286
Total energy: -329.912734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.912734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.980261 (E_RNA)
where:
Base-Base interactions energy: -236.691
where: short stacking energy: -95.446
Base-Backbone interact. energy: -0.564
local terms energy: -92.724332
where:
bonds (distance) C4'-P energy: -19.580
bonds (distance) P-C4' energy: -21.796
flat angles C4'-P-C4' energy: -14.858
flat angles P-C4'-P energy: -14.256
tors. eta vs tors. theta energy: -22.234
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: 6
=====================================
Write number: 172
Temperature: 1.028571
Total energy: -260.762166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.762166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.383478 (E_RNA)
where:
Base-Base interactions energy: -184.851
where: short stacking energy: -60.588
Base-Backbone interact. energy: 0.162
local terms energy: -79.694451
where:
bonds (distance) C4'-P energy: -18.055
bonds (distance) P-C4' energy: -20.211
flat angles C4'-P-C4' energy: -17.598
flat angles P-C4'-P energy: -14.370
tors. eta vs tors. theta energy: -9.460
Dist. restrs. and SS energy: 3.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 172
Temperature: 1.092857
Total energy: -283.624089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.624089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.667409 (E_RNA)
where:
Base-Base interactions energy: -207.890
where: short stacking energy: -76.047
Base-Backbone interact. energy: 0.196
local terms energy: -75.973471
where:
bonds (distance) C4'-P energy: -15.910
bonds (distance) P-C4' energy: -13.880
flat angles C4'-P-C4' energy: -22.362
flat angles P-C4'-P energy: -8.453
tors. eta vs tors. theta energy: -15.368
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: 7
=====================================
Write number: 172
Temperature: 1.157143
Total energy: -283.205048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.205048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.630788 (E_RNA)
where:
Base-Base interactions energy: -204.996
where: short stacking energy: -78.768
Base-Backbone interact. energy: -0.355
local terms energy: -78.279530
where:
bonds (distance) C4'-P energy: -10.237
bonds (distance) P-C4' energy: -19.636
flat angles C4'-P-C4' energy: -18.474
flat angles P-C4'-P energy: -13.119
tors. eta vs tors. theta energy: -16.813
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: 2
=====================================
Write number: 172
Temperature: 1.221429
Total energy: -252.617487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.617487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.095382 (E_RNA)
where:
Base-Base interactions energy: -176.053
where: short stacking energy: -67.698
Base-Backbone interact. energy: -0.273
local terms energy: -76.769048
where:
bonds (distance) C4'-P energy: -18.464
bonds (distance) P-C4' energy: -14.629
flat angles C4'-P-C4' energy: -16.538
flat angles P-C4'-P energy: -11.769
tors. eta vs tors. theta energy: -15.369
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: 7, replica: 4
=====================================
Write number: 172
Temperature: 1.285714
Total energy: -264.559015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.559015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.094126 (E_RNA)
where:
Base-Base interactions energy: -192.734
where: short stacking energy: -76.788
Base-Backbone interact. energy: 3.726
local terms energy: -76.086110
where:
bonds (distance) C4'-P energy: -13.436
bonds (distance) P-C4' energy: -19.846
flat angles C4'-P-C4' energy: -19.413
flat angles P-C4'-P energy: -4.631
tors. eta vs tors. theta energy: -18.761
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -213.379453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.379453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.485336 (E_RNA)
where:
Base-Base interactions energy: -151.070
where: short stacking energy: -55.309
Base-Backbone interact. energy: -1.271
local terms energy: -64.144300
where:
bonds (distance) C4'-P energy: -17.540
bonds (distance) P-C4' energy: -8.590
flat angles C4'-P-C4' energy: -14.827
flat angles P-C4'-P energy: -12.214
tors. eta vs tors. theta energy: -10.973
Dist. restrs. and SS energy: 3.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -345.117725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.117725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.250739 (E_RNA)
where:
Base-Base interactions energy: -254.227
where: short stacking energy: -101.865
Base-Backbone interact. energy: -0.185
local terms energy: -90.838565
where:
bonds (distance) C4'-P energy: -16.107
bonds (distance) P-C4' energy: -16.925
flat angles C4'-P-C4' energy: -21.525
flat angles P-C4'-P energy: -13.058
tors. eta vs tors. theta energy: -23.225
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: 173
Temperature: 0.964286
Total energy: -343.567324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.567324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.735327 (E_RNA)
where:
Base-Base interactions energy: -259.944
where: short stacking energy: -105.644
Base-Backbone interact. energy: 0.315
local terms energy: -84.106419
where:
bonds (distance) C4'-P energy: -18.038
bonds (distance) P-C4' energy: -11.400
flat angles C4'-P-C4' energy: -19.111
flat angles P-C4'-P energy: -13.265
tors. eta vs tors. theta energy: -22.292
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: 3, replica: 6
=====================================
Write number: 173
Temperature: 1.028571
Total energy: -256.061681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.061681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.056467 (E_RNA)
where:
Base-Base interactions energy: -182.347
where: short stacking energy: -67.759
Base-Backbone interact. energy: -0.981
local terms energy: -80.728213
where:
bonds (distance) C4'-P energy: -19.926
bonds (distance) P-C4' energy: -18.929
flat angles C4'-P-C4' energy: -15.484
flat angles P-C4'-P energy: -14.313
tors. eta vs tors. theta energy: -12.076
Dist. restrs. and SS energy: 7.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 173
Temperature: 1.092857
Total energy: -288.245444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.245444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.601783 (E_RNA)
where:
Base-Base interactions energy: -203.371
where: short stacking energy: -79.201
Base-Backbone interact. energy: -0.072
local terms energy: -85.158677
where:
bonds (distance) C4'-P energy: -18.963
bonds (distance) P-C4' energy: -17.767
flat angles C4'-P-C4' energy: -20.419
flat angles P-C4'-P energy: -7.065
tors. eta vs tors. theta energy: -20.943
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 173
Temperature: 1.157143
Total energy: -281.737844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.737844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.183069 (E_RNA)
where:
Base-Base interactions energy: -193.210
where: short stacking energy: -76.968
Base-Backbone interact. energy: -0.016
local terms energy: -88.957548
where:
bonds (distance) C4'-P energy: -18.657
bonds (distance) P-C4' energy: -21.722
flat angles C4'-P-C4' energy: -16.680
flat angles P-C4'-P energy: -9.300
tors. eta vs tors. theta energy: -22.599
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: 6, replica: 4
=====================================
Write number: 173
Temperature: 1.221429
Total energy: -278.036771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.036771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.195003 (E_RNA)
where:
Base-Base interactions energy: -202.547
where: short stacking energy: -72.233
Base-Backbone interact. energy: 6.041
local terms energy: -81.689191
where:
bonds (distance) C4'-P energy: -17.740
bonds (distance) P-C4' energy: -17.285
flat angles C4'-P-C4' energy: -16.701
flat angles P-C4'-P energy: -12.660
tors. eta vs tors. theta energy: -17.303
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: 173
Temperature: 1.285714
Total energy: -254.264948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.264948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.373534 (E_RNA)
where:
Base-Base interactions energy: -174.613
where: short stacking energy: -69.766
Base-Backbone interact. energy: -0.432
local terms energy: -79.328648
where:
bonds (distance) C4'-P energy: -15.014
bonds (distance) P-C4' energy: -19.582
flat angles C4'-P-C4' energy: -16.517
flat angles P-C4'-P energy: -15.046
tors. eta vs tors. theta energy: -13.170
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: 8, replica: 3
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -222.647531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.647531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.312097 (E_RNA)
where:
Base-Base interactions energy: -152.958
where: short stacking energy: -50.263
Base-Backbone interact. energy: 0.067
local terms energy: -70.421192
where:
bonds (distance) C4'-P energy: -14.089
bonds (distance) P-C4' energy: -16.037
flat angles C4'-P-C4' energy: -20.167
flat angles P-C4'-P energy: -15.078
tors. eta vs tors. theta energy: -5.051
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -340.809529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.809529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.980764 (E_RNA)
where:
Base-Base interactions energy: -251.942
where: short stacking energy: -97.221
Base-Backbone interact. energy: 0.464
local terms energy: -89.502682
where:
bonds (distance) C4'-P energy: -18.980
bonds (distance) P-C4' energy: -17.686
flat angles C4'-P-C4' energy: -17.776
flat angles P-C4'-P energy: -11.882
tors. eta vs tors. theta energy: -23.180
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 174
Temperature: 0.964286
Total energy: -332.404233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.404233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.451714 (E_RNA)
where:
Base-Base interactions energy: -245.765
where: short stacking energy: -99.934
Base-Backbone interact. energy: 1.083
local terms energy: -87.769211
where:
bonds (distance) C4'-P energy: -17.196
bonds (distance) P-C4' energy: -17.191
flat angles C4'-P-C4' energy: -19.143
flat angles P-C4'-P energy: -12.689
tors. eta vs tors. theta energy: -21.549
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: 7
=====================================
Write number: 174
Temperature: 1.028571
Total energy: -284.624282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.624282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.040601 (E_RNA)
where:
Base-Base interactions energy: -199.363
where: short stacking energy: -78.047
Base-Backbone interact. energy: 2.555
local terms energy: -88.232414
where:
bonds (distance) C4'-P energy: -19.316
bonds (distance) P-C4' energy: -14.676
flat angles C4'-P-C4' energy: -19.207
flat angles P-C4'-P energy: -16.955
tors. eta vs tors. theta energy: -18.079
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 174
Temperature: 1.092857
Total energy: -264.513826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.513826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.469904 (E_RNA)
where:
Base-Base interactions energy: -185.871
where: short stacking energy: -66.675
Base-Backbone interact. energy: -1.440
local terms energy: -78.159638
where:
bonds (distance) C4'-P energy: -15.977
bonds (distance) P-C4' energy: -18.343
flat angles C4'-P-C4' energy: -20.046
flat angles P-C4'-P energy: -11.441
tors. eta vs tors. theta energy: -12.351
Dist. restrs. and SS energy: 0.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 174
Temperature: 1.157143
Total energy: -290.724695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.724695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.777172 (E_RNA)
where:
Base-Base interactions energy: -206.853
where: short stacking energy: -73.118
Base-Backbone interact. energy: 0.316
local terms energy: -84.240058
where:
bonds (distance) C4'-P energy: -18.714
bonds (distance) P-C4' energy: -17.188
flat angles C4'-P-C4' energy: -20.752
flat angles P-C4'-P energy: -12.729
tors. eta vs tors. theta energy: -14.857
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: 174
Temperature: 1.221429
Total energy: -267.272480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.272480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.308038 (E_RNA)
where:
Base-Base interactions energy: -185.777
where: short stacking energy: -61.235
Base-Backbone interact. energy: -0.183
local terms energy: -81.348077
where:
bonds (distance) C4'-P energy: -17.009
bonds (distance) P-C4' energy: -20.622
flat angles C4'-P-C4' energy: -15.970
flat angles P-C4'-P energy: -8.612
tors. eta vs tors. theta energy: -19.136
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: 7, replica: 2
=====================================
Write number: 174
Temperature: 1.285714
Total energy: -251.621174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.621174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.661949 (E_RNA)
where:
Base-Base interactions energy: -180.764
where: short stacking energy: -61.072
Base-Backbone interact. energy: -0.036
local terms energy: -70.861986
where:
bonds (distance) C4'-P energy: -16.706
bonds (distance) P-C4' energy: -15.103
flat angles C4'-P-C4' energy: -16.733
flat angles P-C4'-P energy: -13.104
tors. eta vs tors. theta energy: -9.216
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: 8, replica: 3
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -215.749699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.749699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.157177 (E_RNA)
where:
Base-Base interactions energy: -148.263
where: short stacking energy: -54.844
Base-Backbone interact. energy: -0.288
local terms energy: -69.606709
where:
bonds (distance) C4'-P energy: -10.530
bonds (distance) P-C4' energy: -17.857
flat angles C4'-P-C4' energy: -13.233
flat angles P-C4'-P energy: -9.212
tors. eta vs tors. theta energy: -18.774
Dist. restrs. and SS energy: 2.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -333.837921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.837921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.854210 (E_RNA)
where:
Base-Base interactions energy: -243.455
where: short stacking energy: -86.373
Base-Backbone interact. energy: 0.184
local terms energy: -90.583108
where:
bonds (distance) C4'-P energy: -17.744
bonds (distance) P-C4' energy: -16.871
flat angles C4'-P-C4' energy: -20.329
flat angles P-C4'-P energy: -13.106
tors. eta vs tors. theta energy: -22.532
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: 8
=====================================
Write number: 175
Temperature: 0.964286
Total energy: -335.593215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.593215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.675721 (E_RNA)
where:
Base-Base interactions energy: -241.989
where: short stacking energy: -97.922
Base-Backbone interact. energy: -0.983
local terms energy: -92.703440
where:
bonds (distance) C4'-P energy: -22.006
bonds (distance) P-C4' energy: -18.709
flat angles C4'-P-C4' energy: -17.876
flat angles P-C4'-P energy: -11.435
tors. eta vs tors. theta energy: -22.678
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: 7
=====================================
Write number: 175
Temperature: 1.028571
Total energy: -303.547417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.547417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.734080 (E_RNA)
where:
Base-Base interactions energy: -219.098
where: short stacking energy: -87.705
Base-Backbone interact. energy: -0.442
local terms energy: -84.194146
where:
bonds (distance) C4'-P energy: -14.219
bonds (distance) P-C4' energy: -20.238
flat angles C4'-P-C4' energy: -18.558
flat angles P-C4'-P energy: -12.259
tors. eta vs tors. theta energy: -18.920
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: 175
Temperature: 1.092857
Total energy: -289.758968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.758968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.890834 (E_RNA)
where:
Base-Base interactions energy: -207.530
where: short stacking energy: -76.945
Base-Backbone interact. energy: -0.346
local terms energy: -82.014079
where:
bonds (distance) C4'-P energy: -16.757
bonds (distance) P-C4' energy: -21.192
flat angles C4'-P-C4' energy: -16.142
flat angles P-C4'-P energy: -12.012
tors. eta vs tors. theta energy: -15.911
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: 175
Temperature: 1.157143
Total energy: -253.367038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.367038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.460730 (E_RNA)
where:
Base-Base interactions energy: -187.112
where: short stacking energy: -67.215
Base-Backbone interact. energy: 0.076
local terms energy: -71.424097
where:
bonds (distance) C4'-P energy: -15.749
bonds (distance) P-C4' energy: -17.358
flat angles C4'-P-C4' energy: -14.196
flat angles P-C4'-P energy: -12.481
tors. eta vs tors. theta energy: -11.639
Dist. restrs. and SS energy: 5.094 (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: 175
Temperature: 1.221429
Total energy: -262.753714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.753714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.060805 (E_RNA)
where:
Base-Base interactions energy: -181.068
where: short stacking energy: -74.377
Base-Backbone interact. energy: -0.787
local terms energy: -81.205880
where:
bonds (distance) C4'-P energy: -12.118
bonds (distance) P-C4' energy: -14.716
flat angles C4'-P-C4' energy: -17.485
flat angles P-C4'-P energy: -11.343
tors. eta vs tors. theta energy: -25.545
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: 7, replica: 2
=====================================
Write number: 175
Temperature: 1.285714
Total energy: -260.094327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.094327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.307646 (E_RNA)
where:
Base-Base interactions energy: -188.517
where: short stacking energy: -61.768
Base-Backbone interact. energy: 2.172
local terms energy: -73.962531
where:
bonds (distance) C4'-P energy: -20.929
bonds (distance) P-C4' energy: -14.239
flat angles C4'-P-C4' energy: -16.457
flat angles P-C4'-P energy: -5.419
tors. eta vs tors. theta energy: -16.918
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: 8, replica: 3
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -238.968952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.968952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.823211 (E_RNA)
where:
Base-Base interactions energy: -168.232
where: short stacking energy: -68.139
Base-Backbone interact. energy: -0.078
local terms energy: -73.513602
where:
bonds (distance) C4'-P energy: -15.205
bonds (distance) P-C4' energy: -12.657
flat angles C4'-P-C4' energy: -20.162
flat angles P-C4'-P energy: -10.846
tors. eta vs tors. theta energy: -14.643
Dist. restrs. and SS energy: 2.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 176
Temperature: 0.900000
Total energy: -340.754214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.754214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.809392 (E_RNA)
where:
Base-Base interactions energy: -243.824
where: short stacking energy: -93.784
Base-Backbone interact. energy: -0.567
local terms energy: -96.417800
where:
bonds (distance) C4'-P energy: -20.755
bonds (distance) P-C4' energy: -18.791
flat angles C4'-P-C4' energy: -18.134
flat angles P-C4'-P energy: -15.289
tors. eta vs tors. theta energy: -23.448
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: 8
=====================================
Write number: 176
Temperature: 0.964286
Total energy: -325.700297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.700297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.855454 (E_RNA)
where:
Base-Base interactions energy: -227.837
where: short stacking energy: -94.568
Base-Backbone interact. energy: -0.624
local terms energy: -97.394837
where:
bonds (distance) C4'-P energy: -22.013
bonds (distance) P-C4' energy: -19.158
flat angles C4'-P-C4' energy: -21.707
flat angles P-C4'-P energy: -10.447
tors. eta vs tors. theta energy: -24.070
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: 4
=====================================
Write number: 176
Temperature: 1.028571
Total energy: -301.191337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.191337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.222338 (E_RNA)
where:
Base-Base interactions energy: -217.556
where: short stacking energy: -82.628
Base-Backbone interact. energy: -1.220
local terms energy: -82.445512
where:
bonds (distance) C4'-P energy: -16.560
bonds (distance) P-C4' energy: -20.231
flat angles C4'-P-C4' energy: -23.380
flat angles P-C4'-P energy: -3.074
tors. eta vs tors. theta energy: -19.200
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: 176
Temperature: 1.092857
Total energy: -294.093511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.093511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.259621 (E_RNA)
where:
Base-Base interactions energy: -213.258
where: short stacking energy: -82.960
Base-Backbone interact. energy: -0.880
local terms energy: -80.121695
where:
bonds (distance) C4'-P energy: -13.944
bonds (distance) P-C4' energy: -12.687
flat angles C4'-P-C4' energy: -18.992
flat angles P-C4'-P energy: -11.987
tors. eta vs tors. theta energy: -22.511
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: 176
Temperature: 1.157143
Total energy: -271.849863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.849863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.983483 (E_RNA)
where:
Base-Base interactions energy: -186.785
where: short stacking energy: -77.203
Base-Backbone interact. energy: 0.829
local terms energy: -86.027259
where:
bonds (distance) C4'-P energy: -20.580
bonds (distance) P-C4' energy: -14.037
flat angles C4'-P-C4' energy: -19.944
flat angles P-C4'-P energy: -13.354
tors. eta vs tors. theta energy: -18.112
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: 6
=====================================
Write number: 176
Temperature: 1.221429
Total energy: -244.109366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.109366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.829025 (E_RNA)
where:
Base-Base interactions energy: -177.224
where: short stacking energy: -60.224
Base-Backbone interact. energy: 0.681
local terms energy: -69.286284
where:
bonds (distance) C4'-P energy: -22.171
bonds (distance) P-C4' energy: -14.988
flat angles C4'-P-C4' energy: -12.057
flat angles P-C4'-P energy: -9.204
tors. eta vs tors. theta energy: -10.867
Dist. restrs. and SS energy: 1.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 176
Temperature: 1.285714
Total energy: -251.540921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.540921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.947473 (E_RNA)
where:
Base-Base interactions energy: -173.348
where: short stacking energy: -71.483
Base-Backbone interact. energy: -0.249
local terms energy: -79.350959
where:
bonds (distance) C4'-P energy: -15.258
bonds (distance) P-C4' energy: -19.909
flat angles C4'-P-C4' energy: -17.502
flat angles P-C4'-P energy: -10.869
tors. eta vs tors. theta energy: -15.813
Dist. restrs. and SS energy: 1.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -231.055151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.055151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.253157 (E_RNA)
where:
Base-Base interactions energy: -167.492
where: short stacking energy: -53.153
Base-Backbone interact. energy: -0.630
local terms energy: -63.131375
where:
bonds (distance) C4'-P energy: -8.851
bonds (distance) P-C4' energy: -18.073
flat angles C4'-P-C4' energy: -15.314
flat angles P-C4'-P energy: -9.957
tors. eta vs tors. theta energy: -10.937
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: 1, replica: 5
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -343.687317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.687317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.769191 (E_RNA)
where:
Base-Base interactions energy: -245.698
where: short stacking energy: -94.940
Base-Backbone interact. energy: 0.194
local terms energy: -98.264959
where:
bonds (distance) C4'-P energy: -20.879
bonds (distance) P-C4' energy: -18.186
flat angles C4'-P-C4' energy: -19.472
flat angles P-C4'-P energy: -15.623
tors. eta vs tors. theta energy: -24.105
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: 8
=====================================
Write number: 177
Temperature: 0.964286
Total energy: -340.111570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.111570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.182535 (E_RNA)
where:
Base-Base interactions energy: -243.790
where: short stacking energy: -95.665
Base-Backbone interact. energy: -0.527
local terms energy: -95.865325
where:
bonds (distance) C4'-P energy: -20.759
bonds (distance) P-C4' energy: -19.536
flat angles C4'-P-C4' energy: -14.930
flat angles P-C4'-P energy: -14.920
tors. eta vs tors. theta energy: -25.721
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: 177
Temperature: 1.028571
Total energy: -294.508052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.508052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.685317 (E_RNA)
where:
Base-Base interactions energy: -217.390
where: short stacking energy: -79.816
Base-Backbone interact. energy: -0.241
local terms energy: -77.053617
where:
bonds (distance) C4'-P energy: -16.051
bonds (distance) P-C4' energy: -17.874
flat angles C4'-P-C4' energy: -15.775
flat angles P-C4'-P energy: -10.970
tors. eta vs tors. theta energy: -16.384
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: 177
Temperature: 1.092857
Total energy: -280.477171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.477171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.530475 (E_RNA)
where:
Base-Base interactions energy: -200.600
where: short stacking energy: -80.158
Base-Backbone interact. energy: 0.569
local terms energy: -80.499491
where:
bonds (distance) C4'-P energy: -14.715
bonds (distance) P-C4' energy: -13.028
flat angles C4'-P-C4' energy: -20.015
flat angles P-C4'-P energy: -12.835
tors. eta vs tors. theta energy: -19.906
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: 1
=====================================
Write number: 177
Temperature: 1.157143
Total energy: -274.461378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.461378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.493225 (E_RNA)
where:
Base-Base interactions energy: -198.104
where: short stacking energy: -73.228
Base-Backbone interact. energy: -0.295
local terms energy: -76.093323
where:
bonds (distance) C4'-P energy: -11.461
bonds (distance) P-C4' energy: -24.111
flat angles C4'-P-C4' energy: -17.363
flat angles P-C4'-P energy: -7.823
tors. eta vs tors. theta energy: -15.336
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: 6, replica: 3
=====================================
Write number: 177
Temperature: 1.221429
Total energy: -256.869383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.869383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.204496 (E_RNA)
where:
Base-Base interactions energy: -176.246
where: short stacking energy: -74.784
Base-Backbone interact. energy: -1.897
local terms energy: -79.061560
where:
bonds (distance) C4'-P energy: -20.858
bonds (distance) P-C4' energy: -11.707
flat angles C4'-P-C4' energy: -16.775
flat angles P-C4'-P energy: -14.807
tors. eta vs tors. theta energy: -14.914
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: 6
=====================================
Write number: 177
Temperature: 1.285714
Total energy: -236.206029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.206029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.291764 (E_RNA)
where:
Base-Base interactions energy: -166.210
where: short stacking energy: -61.571
Base-Backbone interact. energy: 0.208
local terms energy: -71.289235
where:
bonds (distance) C4'-P energy: -11.246
bonds (distance) P-C4' energy: -14.311
flat angles C4'-P-C4' energy: -17.910
flat angles P-C4'-P energy: -12.750
tors. eta vs tors. theta energy: -15.073
Dist. restrs. and SS energy: 1.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 177
Temperature: 1.350000
Total energy: -240.706841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.706841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.859976 (E_RNA)
where:
Base-Base interactions energy: -171.089
where: short stacking energy: -54.828
Base-Backbone interact. energy: 0.057
local terms energy: -69.828377
where:
bonds (distance) C4'-P energy: -14.396
bonds (distance) P-C4' energy: -16.818
flat angles C4'-P-C4' energy: -11.619
flat angles P-C4'-P energy: -17.367
tors. eta vs tors. theta energy: -9.628
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: 1, replica: 8
=====================================
Write number: 178
Temperature: 0.900000
Total energy: -339.955838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.955838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.044651 (E_RNA)
where:
Base-Base interactions energy: -247.072
where: short stacking energy: -101.450
Base-Backbone interact. energy: -0.980
local terms energy: -91.992760
where:
bonds (distance) C4'-P energy: -18.230
bonds (distance) P-C4' energy: -16.941
flat angles C4'-P-C4' energy: -17.465
flat angles P-C4'-P energy: -14.343
tors. eta vs tors. theta energy: -25.014
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 178
Temperature: 0.964286
Total energy: -334.799333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.799333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.809040 (E_RNA)
where:
Base-Base interactions energy: -240.611
where: short stacking energy: -91.219
Base-Backbone interact. energy: 0.494
local terms energy: -94.692451
where:
bonds (distance) C4'-P energy: -17.715
bonds (distance) P-C4' energy: -19.191
flat angles C4'-P-C4' energy: -19.811
flat angles P-C4'-P energy: -14.795
tors. eta vs tors. theta energy: -23.180
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: 4
=====================================
Write number: 178
Temperature: 1.028571
Total energy: -307.607614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.607614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.735719 (E_RNA)
where:
Base-Base interactions energy: -223.719
where: short stacking energy: -93.028
Base-Backbone interact. energy: 0.978
local terms energy: -84.994771
where:
bonds (distance) C4'-P energy: -17.674
bonds (distance) P-C4' energy: -21.591
flat angles C4'-P-C4' energy: -15.300
flat angles P-C4'-P energy: -8.653
tors. eta vs tors. theta energy: -21.777
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 178
Temperature: 1.092857
Total energy: -276.198312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.198312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.877760 (E_RNA)
where:
Base-Base interactions energy: -184.727
where: short stacking energy: -75.706
Base-Backbone interact. energy: -0.263
local terms energy: -91.887845
where:
bonds (distance) C4'-P energy: -17.533
bonds (distance) P-C4' energy: -24.464
flat angles C4'-P-C4' energy: -17.633
flat angles P-C4'-P energy: -13.014
tors. eta vs tors. theta energy: -19.245
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 178
Temperature: 1.157143
Total energy: -272.613428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.613428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.710795 (E_RNA)
where:
Base-Base interactions energy: -198.373
where: short stacking energy: -79.005
Base-Backbone interact. energy: -0.144
local terms energy: -74.194064
where:
bonds (distance) C4'-P energy: -20.324
bonds (distance) P-C4' energy: -12.875
flat angles C4'-P-C4' energy: -18.609
flat angles P-C4'-P energy: -10.043
tors. eta vs tors. theta energy: -12.343
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: 6, replica: 3
=====================================
Write number: 178
Temperature: 1.221429
Total energy: -257.518890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.518890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.713388 (E_RNA)
where:
Base-Base interactions energy: -183.530
where: short stacking energy: -72.102
Base-Backbone interact. energy: -0.480
local terms energy: -73.703393
where:
bonds (distance) C4'-P energy: -18.328
bonds (distance) P-C4' energy: -15.918
flat angles C4'-P-C4' energy: -13.918
flat angles P-C4'-P energy: -11.410
tors. eta vs tors. theta energy: -14.129
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: 178
Temperature: 1.285714
Total energy: -238.593890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.593890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.066812 (E_RNA)
where:
Base-Base interactions energy: -165.592
where: short stacking energy: -54.720
Base-Backbone interact. energy: -0.460
local terms energy: -73.014470
where:
bonds (distance) C4'-P energy: -7.946
bonds (distance) P-C4' energy: -20.207
flat angles C4'-P-C4' energy: -19.056
flat angles P-C4'-P energy: -13.796
tors. eta vs tors. theta energy: -12.010
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: 8, replica: 6
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -229.616547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.616547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.852992 (E_RNA)
where:
Base-Base interactions energy: -169.578
where: short stacking energy: -62.679
Base-Backbone interact. energy: 5.969
local terms energy: -70.244491
where:
bonds (distance) C4'-P energy: -12.632
bonds (distance) P-C4' energy: -12.582
flat angles C4'-P-C4' energy: -21.516
flat angles P-C4'-P energy: -11.077
tors. eta vs tors. theta energy: -12.437
Dist. restrs. and SS energy: 4.236 (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: 8
=====================================
Write number: 179
Temperature: 0.900000
Total energy: -337.563525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.563525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.590957 (E_RNA)
where:
Base-Base interactions energy: -244.032
where: short stacking energy: -99.198
Base-Backbone interact. energy: -0.778
local terms energy: -92.781052
where:
bonds (distance) C4'-P energy: -13.178
bonds (distance) P-C4' energy: -17.976
flat angles C4'-P-C4' energy: -21.099
flat angles P-C4'-P energy: -17.057
tors. eta vs tors. theta energy: -23.471
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: 179
Temperature: 0.964286
Total energy: -338.794148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.794148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.818390 (E_RNA)
where:
Base-Base interactions energy: -233.452
where: short stacking energy: -88.947
Base-Backbone interact. energy: -0.625
local terms energy: -104.741308
where:
bonds (distance) C4'-P energy: -21.529
bonds (distance) P-C4' energy: -22.839
flat angles C4'-P-C4' energy: -22.430
flat angles P-C4'-P energy: -14.119
tors. eta vs tors. theta energy: -23.824
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: 4
=====================================
Write number: 179
Temperature: 1.028571
Total energy: -309.415425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.415425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.533650 (E_RNA)
where:
Base-Base interactions energy: -223.019
where: short stacking energy: -79.422
Base-Backbone interact. energy: -0.333
local terms energy: -86.181825
where:
bonds (distance) C4'-P energy: -14.462
bonds (distance) P-C4' energy: -21.762
flat angles C4'-P-C4' energy: -18.065
flat angles P-C4'-P energy: -11.610
tors. eta vs tors. theta energy: -20.281
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: 1
=====================================
Write number: 179
Temperature: 1.092857
Total energy: -276.807166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.807166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.970221 (E_RNA)
where:
Base-Base interactions energy: -203.617
where: short stacking energy: -76.461
Base-Backbone interact. energy: -0.174
local terms energy: -73.179388
where:
bonds (distance) C4'-P energy: -7.561
bonds (distance) P-C4' energy: -19.492
flat angles C4'-P-C4' energy: -22.405
flat angles P-C4'-P energy: -10.880
tors. eta vs tors. theta energy: -12.842
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 179
Temperature: 1.157143
Total energy: -260.749922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.749922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.823775 (E_RNA)
where:
Base-Base interactions energy: -188.412
where: short stacking energy: -67.549
Base-Backbone interact. energy: 0.453
local terms energy: -72.864642
where:
bonds (distance) C4'-P energy: -15.587
bonds (distance) P-C4' energy: -15.803
flat angles C4'-P-C4' energy: -14.712
flat angles P-C4'-P energy: -10.592
tors. eta vs tors. theta energy: -16.170
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: 6, replica: 3
=====================================
Write number: 179
Temperature: 1.221429
Total energy: -257.407396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.407396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.467168 (E_RNA)
where:
Base-Base interactions energy: -178.842
where: short stacking energy: -69.203
Base-Backbone interact. energy: -0.309
local terms energy: -78.315715
where:
bonds (distance) C4'-P energy: -16.689
bonds (distance) P-C4' energy: -13.758
flat angles C4'-P-C4' energy: -17.803
flat angles P-C4'-P energy: -14.482
tors. eta vs tors. theta energy: -15.584
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: 7, replica: 2
=====================================
Write number: 179
Temperature: 1.285714
Total energy: -229.293808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.293808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.483668 (E_RNA)
where:
Base-Base interactions energy: -164.699
where: short stacking energy: -62.236
Base-Backbone interact. energy: -1.094
local terms energy: -63.690510
where:
bonds (distance) C4'-P energy: -13.704
bonds (distance) P-C4' energy: -21.020
flat angles C4'-P-C4' energy: -14.525
flat angles P-C4'-P energy: -6.634
tors. eta vs tors. theta energy: -7.808
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: 8, replica: 6
=====================================
Write number: 179
Temperature: 1.350000
Total energy: -212.942042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.942042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.667209 (E_RNA)
where:
Base-Base interactions energy: -149.359
where: short stacking energy: -56.803
Base-Backbone interact. energy: -0.214
local terms energy: -68.094147
where:
bonds (distance) C4'-P energy: -17.487
bonds (distance) P-C4' energy: -20.115
flat angles C4'-P-C4' energy: -13.489
flat angles P-C4'-P energy: -11.339
tors. eta vs tors. theta energy: -5.664
Dist. restrs. and SS energy: 4.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 180
Temperature: 0.900000
Total energy: -337.678261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.678261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.846552 (E_RNA)
where:
Base-Base interactions energy: -241.425
where: short stacking energy: -99.106
Base-Backbone interact. energy: 1.752
local terms energy: -98.173420
where:
bonds (distance) C4'-P energy: -20.639
bonds (distance) P-C4' energy: -18.044
flat angles C4'-P-C4' energy: -20.007
flat angles P-C4'-P energy: -16.496
tors. eta vs tors. theta energy: -22.987
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 180
Temperature: 0.964286
Total energy: -333.332092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.332092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.779953 (E_RNA)
where:
Base-Base interactions energy: -235.043
where: short stacking energy: -91.043
Base-Backbone interact. energy: -1.625
local terms energy: -97.112186
where:
bonds (distance) C4'-P energy: -20.026
bonds (distance) P-C4' energy: -17.082
flat angles C4'-P-C4' energy: -20.954
flat angles P-C4'-P energy: -16.482
tors. eta vs tors. theta energy: -22.570
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 180
Temperature: 1.028571
Total energy: -314.096937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.096937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.241377 (E_RNA)
where:
Base-Base interactions energy: -230.317
where: short stacking energy: -94.112
Base-Backbone interact. energy: -0.731
local terms energy: -83.193121
where:
bonds (distance) C4'-P energy: -19.662
bonds (distance) P-C4' energy: -13.509
flat angles C4'-P-C4' energy: -17.369
flat angles P-C4'-P energy: -11.058
tors. eta vs tors. theta energy: -21.595
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: 1
=====================================
Write number: 180
Temperature: 1.092857
Total energy: -276.281612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.281612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.281612 (E_RNA)
where:
Base-Base interactions energy: -197.315
where: short stacking energy: -79.549
Base-Backbone interact. energy: -0.158
local terms energy: -78.807984
where:
bonds (distance) C4'-P energy: -17.411
bonds (distance) P-C4' energy: -20.026
flat angles C4'-P-C4' energy: -16.312
flat angles P-C4'-P energy: -11.366
tors. eta vs tors. theta energy: -13.694
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: 180
Temperature: 1.157143
Total energy: -259.869559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.869559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.166681 (E_RNA)
where:
Base-Base interactions energy: -177.904
where: short stacking energy: -66.327
Base-Backbone interact. energy: -0.339
local terms energy: -81.924090
where:
bonds (distance) C4'-P energy: -17.662
bonds (distance) P-C4' energy: -16.253
flat angles C4'-P-C4' energy: -19.426
flat angles P-C4'-P energy: -15.165
tors. eta vs tors. theta energy: -13.418
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: 6, replica: 7
=====================================
Write number: 180
Temperature: 1.221429
Total energy: -250.472666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.472666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.697538 (E_RNA)
where:
Base-Base interactions energy: -178.200
where: short stacking energy: -59.551
Base-Backbone interact. energy: -0.487
local terms energy: -72.010603
where:
bonds (distance) C4'-P energy: -22.005
bonds (distance) P-C4' energy: -10.776
flat angles C4'-P-C4' energy: -13.452
flat angles P-C4'-P energy: -13.613
tors. eta vs tors. theta energy: -12.165
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: 6
=====================================
Write number: 180
Temperature: 1.285714
Total energy: -216.478210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.478210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.235911 (E_RNA)
where:
Base-Base interactions energy: -160.147
where: short stacking energy: -61.675
Base-Backbone interact. energy: -0.991
local terms energy: -62.097830
where:
bonds (distance) C4'-P energy: -14.555
bonds (distance) P-C4' energy: -11.419
flat angles C4'-P-C4' energy: -15.827
flat angles P-C4'-P energy: -10.927
tors. eta vs tors. theta energy: -9.370
Dist. restrs. and SS energy: 6.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -222.635112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.635112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.201448 (E_RNA)
where:
Base-Base interactions energy: -150.568
where: short stacking energy: -59.331
Base-Backbone interact. energy: -0.642
local terms energy: -71.991649
where:
bonds (distance) C4'-P energy: -16.612
bonds (distance) P-C4' energy: -14.848
flat angles C4'-P-C4' energy: -14.607
flat angles P-C4'-P energy: -15.122
tors. eta vs tors. theta energy: -10.803
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 181
Temperature: 0.900000
Total energy: -335.040175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.040175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.190547 (E_RNA)
where:
Base-Base interactions energy: -241.929
where: short stacking energy: -94.552
Base-Backbone interact. energy: -0.581
local terms energy: -92.680882
where:
bonds (distance) C4'-P energy: -17.107
bonds (distance) P-C4' energy: -20.313
flat angles C4'-P-C4' energy: -21.506
flat angles P-C4'-P energy: -10.587
tors. eta vs tors. theta energy: -23.168
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: 5
=====================================
Write number: 181
Temperature: 0.964286
Total energy: -332.331582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.331582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.343665 (E_RNA)
where:
Base-Base interactions energy: -243.545
where: short stacking energy: -90.381
Base-Backbone interact. energy: 0.267
local terms energy: -89.065786
where:
bonds (distance) C4'-P energy: -14.962
bonds (distance) P-C4' energy: -19.576
flat angles C4'-P-C4' energy: -20.220
flat angles P-C4'-P energy: -11.230
tors. eta vs tors. theta energy: -23.077
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: 4
=====================================
Write number: 181
Temperature: 1.028571
Total energy: -312.844777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.844777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.844777 (E_RNA)
where:
Base-Base interactions energy: -219.323
where: short stacking energy: -79.102
Base-Backbone interact. energy: -0.531
local terms energy: -92.990780
where:
bonds (distance) C4'-P energy: -13.072
bonds (distance) P-C4' energy: -22.655
flat angles C4'-P-C4' energy: -20.422
flat angles P-C4'-P energy: -16.414
tors. eta vs tors. theta energy: -20.428
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: 3
=====================================
Write number: 181
Temperature: 1.092857
Total energy: -270.506357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.506357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.844856 (E_RNA)
where:
Base-Base interactions energy: -188.925
where: short stacking energy: -78.545
Base-Backbone interact. energy: -1.280
local terms energy: -80.640198
where:
bonds (distance) C4'-P energy: -20.146
bonds (distance) P-C4' energy: -17.949
flat angles C4'-P-C4' energy: -16.641
flat angles P-C4'-P energy: -13.819
tors. eta vs tors. theta energy: -12.085
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: 1
=====================================
Write number: 181
Temperature: 1.157143
Total energy: -250.900679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.900679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.220592 (E_RNA)
where:
Base-Base interactions energy: -181.967
where: short stacking energy: -68.623
Base-Backbone interact. energy: -0.041
local terms energy: -69.212750
where:
bonds (distance) C4'-P energy: -15.795
bonds (distance) P-C4' energy: -12.429
flat angles C4'-P-C4' energy: -14.892
flat angles P-C4'-P energy: -12.906
tors. eta vs tors. theta energy: -13.192
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 181
Temperature: 1.221429
Total energy: -264.466669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.466669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.703739 (E_RNA)
where:
Base-Base interactions energy: -183.334
where: short stacking energy: -66.700
Base-Backbone interact. energy: -0.534
local terms energy: -80.835507
where:
bonds (distance) C4'-P energy: -18.065
bonds (distance) P-C4' energy: -21.056
flat angles C4'-P-C4' energy: -18.605
flat angles P-C4'-P energy: -9.691
tors. eta vs tors. theta energy: -13.417
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: 6
=====================================
Write number: 181
Temperature: 1.285714
Total energy: -231.627248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.627248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.766419 (E_RNA)
where:
Base-Base interactions energy: -161.989
where: short stacking energy: -56.753
Base-Backbone interact. energy: 1.235
local terms energy: -74.011860
where:
bonds (distance) C4'-P energy: -17.721
bonds (distance) P-C4' energy: -18.362
flat angles C4'-P-C4' energy: -16.080
flat angles P-C4'-P energy: -10.814
tors. eta vs tors. theta energy: -11.035
Dist. restrs. and SS energy: 3.139 (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: 2
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -216.632584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.632584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.694451 (E_RNA)
where:
Base-Base interactions energy: -157.155
where: short stacking energy: -52.844
Base-Backbone interact. energy: -0.640
local terms energy: -58.900245
where:
bonds (distance) C4'-P energy: -11.826
bonds (distance) P-C4' energy: -10.356
flat angles C4'-P-C4' energy: -17.021
flat angles P-C4'-P energy: -8.271
tors. eta vs tors. theta energy: -11.425
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: 1, replica: 8
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -350.008142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.008142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.079963 (E_RNA)
where:
Base-Base interactions energy: -246.802
where: short stacking energy: -99.429
Base-Backbone interact. energy: -1.101
local terms energy: -102.177722
where:
bonds (distance) C4'-P energy: -16.867
bonds (distance) P-C4' energy: -20.978
flat angles C4'-P-C4' energy: -23.147
flat angles P-C4'-P energy: -16.141
tors. eta vs tors. theta energy: -25.045
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: 5
=====================================
Write number: 182
Temperature: 0.964286
Total energy: -342.534472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.534472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.618547 (E_RNA)
where:
Base-Base interactions energy: -244.528
where: short stacking energy: -98.771
Base-Backbone interact. energy: -0.615
local terms energy: -97.475136
where:
bonds (distance) C4'-P energy: -20.867
bonds (distance) P-C4' energy: -17.819
flat angles C4'-P-C4' energy: -19.211
flat angles P-C4'-P energy: -15.202
tors. eta vs tors. theta energy: -24.376
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 182
Temperature: 1.028571
Total energy: -317.594235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.594235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.625432 (E_RNA)
where:
Base-Base interactions energy: -223.451
where: short stacking energy: -84.260
Base-Backbone interact. energy: -1.423
local terms energy: -92.751216
where:
bonds (distance) C4'-P energy: -17.377
bonds (distance) P-C4' energy: -19.743
flat angles C4'-P-C4' energy: -18.632
flat angles P-C4'-P energy: -13.794
tors. eta vs tors. theta energy: -23.205
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: 3
=====================================
Write number: 182
Temperature: 1.092857
Total energy: -290.405535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.405535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.426622 (E_RNA)
where:
Base-Base interactions energy: -203.647
where: short stacking energy: -79.343
Base-Backbone interact. energy: 0.738
local terms energy: -87.517679
where:
bonds (distance) C4'-P energy: -20.888
bonds (distance) P-C4' energy: -14.265
flat angles C4'-P-C4' energy: -21.168
flat angles P-C4'-P energy: -14.501
tors. eta vs tors. theta energy: -16.696
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: 7
=====================================
Write number: 182
Temperature: 1.157143
Total energy: -272.347729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.347729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.427296 (E_RNA)
where:
Base-Base interactions energy: -196.292
where: short stacking energy: -69.872
Base-Backbone interact. energy: 0.466
local terms energy: -76.601344
where:
bonds (distance) C4'-P energy: -20.601
bonds (distance) P-C4' energy: -13.039
flat angles C4'-P-C4' energy: -18.906
flat angles P-C4'-P energy: -13.666
tors. eta vs tors. theta energy: -10.389
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: 182
Temperature: 1.221429
Total energy: -257.530238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.530238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.176293 (E_RNA)
where:
Base-Base interactions energy: -178.149
where: short stacking energy: -64.545
Base-Backbone interact. energy: -0.034
local terms energy: -79.994015
where:
bonds (distance) C4'-P energy: -13.942
bonds (distance) P-C4' energy: -20.356
flat angles C4'-P-C4' energy: -20.860
flat angles P-C4'-P energy: -10.708
tors. eta vs tors. theta energy: -14.128
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 182
Temperature: 1.285714
Total energy: -238.336241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.336241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.762276 (E_RNA)
where:
Base-Base interactions energy: -170.586
where: short stacking energy: -61.825
Base-Backbone interact. energy: -0.584
local terms energy: -67.592557
where:
bonds (distance) C4'-P energy: -16.906
bonds (distance) P-C4' energy: -17.674
flat angles C4'-P-C4' energy: -14.678
flat angles P-C4'-P energy: -6.708
tors. eta vs tors. theta energy: -11.626
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 182
Temperature: 1.350000
Total energy: -235.312405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.312405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.311407 (E_RNA)
where:
Base-Base interactions energy: -170.242
where: short stacking energy: -64.781
Base-Backbone interact. energy: -0.986
local terms energy: -68.083019
where:
bonds (distance) C4'-P energy: -20.070
bonds (distance) P-C4' energy: -18.517
flat angles C4'-P-C4' energy: -15.310
flat angles P-C4'-P energy: -6.140
tors. eta vs tors. theta energy: -8.046
Dist. restrs. and SS energy: 3.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -339.264838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.264838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.556769 (E_RNA)
where:
Base-Base interactions energy: -237.236
where: short stacking energy: -101.276
Base-Backbone interact. energy: 1.308
local terms energy: -103.628464
where:
bonds (distance) C4'-P energy: -19.002
bonds (distance) P-C4' energy: -21.575
flat angles C4'-P-C4' energy: -24.012
flat angles P-C4'-P energy: -14.259
tors. eta vs tors. theta energy: -24.780
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: 2, replica: 5
=====================================
Write number: 183
Temperature: 0.964286
Total energy: -325.675513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.675513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.974810 (E_RNA)
where:
Base-Base interactions energy: -241.597
where: short stacking energy: -97.431
Base-Backbone interact. energy: -0.323
local terms energy: -84.055003
where:
bonds (distance) C4'-P energy: -13.944
bonds (distance) P-C4' energy: -17.002
flat angles C4'-P-C4' energy: -21.917
flat angles P-C4'-P energy: -9.719
tors. eta vs tors. theta energy: -21.472
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: 3, replica: 4
=====================================
Write number: 183
Temperature: 1.028571
Total energy: -321.503910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.503910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.604108 (E_RNA)
where:
Base-Base interactions energy: -228.189
where: short stacking energy: -92.133
Base-Backbone interact. energy: -0.507
local terms energy: -92.908111
where:
bonds (distance) C4'-P energy: -20.415
bonds (distance) P-C4' energy: -16.384
flat angles C4'-P-C4' energy: -20.183
flat angles P-C4'-P energy: -16.165
tors. eta vs tors. theta energy: -19.760
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: 3
=====================================
Write number: 183
Temperature: 1.092857
Total energy: -285.233773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.233773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.410890 (E_RNA)
where:
Base-Base interactions energy: -194.522
where: short stacking energy: -75.524
Base-Backbone interact. energy: -0.498
local terms energy: -90.390858
where:
bonds (distance) C4'-P energy: -19.111
bonds (distance) P-C4' energy: -19.457
flat angles C4'-P-C4' energy: -19.064
flat angles P-C4'-P energy: -13.050
tors. eta vs tors. theta energy: -19.710
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: 5, replica: 7
=====================================
Write number: 183
Temperature: 1.157143
Total energy: -258.972736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.972736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.382190 (E_RNA)
where:
Base-Base interactions energy: -185.663
where: short stacking energy: -61.250
Base-Backbone interact. energy: 4.303
local terms energy: -78.022419
where:
bonds (distance) C4'-P energy: -15.169
bonds (distance) P-C4' energy: -18.818
flat angles C4'-P-C4' energy: -16.405
flat angles P-C4'-P energy: -17.214
tors. eta vs tors. theta energy: -10.417
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 183
Temperature: 1.221429
Total energy: -257.573384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.573384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.613433 (E_RNA)
where:
Base-Base interactions energy: -189.916
where: short stacking energy: -65.710
Base-Backbone interact. energy: -0.267
local terms energy: -67.430699
where:
bonds (distance) C4'-P energy: -15.437
bonds (distance) P-C4' energy: -11.456
flat angles C4'-P-C4' energy: -17.770
flat angles P-C4'-P energy: -12.305
tors. eta vs tors. theta energy: -10.463
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: 7, replica: 2
=====================================
Write number: 183
Temperature: 1.285714
Total energy: -244.512011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.512011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.798371 (E_RNA)
where:
Base-Base interactions energy: -168.896
where: short stacking energy: -68.006
Base-Backbone interact. energy: 0.006
local terms energy: -76.908212
where:
bonds (distance) C4'-P energy: -19.388
bonds (distance) P-C4' energy: -21.249
flat angles C4'-P-C4' energy: -9.126
flat angles P-C4'-P energy: -12.512
tors. eta vs tors. theta energy: -14.633
Dist. restrs. and SS energy: 1.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -216.308304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.308304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.985792 (E_RNA)
where:
Base-Base interactions energy: -154.674
where: short stacking energy: -48.526
Base-Backbone interact. energy: -0.314
local terms energy: -66.997821
where:
bonds (distance) C4'-P energy: -20.484
bonds (distance) P-C4' energy: -15.308
flat angles C4'-P-C4' energy: -13.242
flat angles P-C4'-P energy: -8.889
tors. eta vs tors. theta energy: -9.076
Dist. restrs. and SS energy: 5.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 184
Temperature: 0.900000
Total energy: -331.867803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.867803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.319453 (E_RNA)
where:
Base-Base interactions energy: -233.224
where: short stacking energy: -94.201
Base-Backbone interact. energy: -0.444
local terms energy: -98.651729
where:
bonds (distance) C4'-P energy: -20.342
bonds (distance) P-C4' energy: -23.597
flat angles C4'-P-C4' energy: -20.115
flat angles P-C4'-P energy: -12.399
tors. eta vs tors. theta energy: -22.198
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: 2, replica: 8
=====================================
Write number: 184
Temperature: 0.964286
Total energy: -331.072915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.072915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.202172 (E_RNA)
where:
Base-Base interactions energy: -236.248
where: short stacking energy: -93.890
Base-Backbone interact. energy: -0.916
local terms energy: -94.037226
where:
bonds (distance) C4'-P energy: -17.195
bonds (distance) P-C4' energy: -21.028
flat angles C4'-P-C4' energy: -17.247
flat angles P-C4'-P energy: -16.395
tors. eta vs tors. theta energy: -22.171
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: 4
=====================================
Write number: 184
Temperature: 1.028571
Total energy: -319.876757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.876757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.999328 (E_RNA)
where:
Base-Base interactions energy: -224.367
where: short stacking energy: -88.710
Base-Backbone interact. energy: 0.145
local terms energy: -95.776647
where:
bonds (distance) C4'-P energy: -18.486
bonds (distance) P-C4' energy: -22.606
flat angles C4'-P-C4' energy: -18.710
flat angles P-C4'-P energy: -12.427
tors. eta vs tors. theta energy: -23.548
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: 3
=====================================
Write number: 184
Temperature: 1.092857
Total energy: -284.313997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.313997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.333755 (E_RNA)
where:
Base-Base interactions energy: -199.908
where: short stacking energy: -74.481
Base-Backbone interact. energy: -0.115
local terms energy: -84.311442
where:
bonds (distance) C4'-P energy: -16.812
bonds (distance) P-C4' energy: -19.780
flat angles C4'-P-C4' energy: -15.384
flat angles P-C4'-P energy: -17.036
tors. eta vs tors. theta energy: -15.298
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: 184
Temperature: 1.157143
Total energy: -266.823846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.823846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.071601 (E_RNA)
where:
Base-Base interactions energy: -193.871
where: short stacking energy: -66.053
Base-Backbone interact. energy: -0.640
local terms energy: -72.560996
where:
bonds (distance) C4'-P energy: -10.807
bonds (distance) P-C4' energy: -16.712
flat angles C4'-P-C4' energy: -18.407
flat angles P-C4'-P energy: -15.027
tors. eta vs tors. theta energy: -11.609
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 184
Temperature: 1.221429
Total energy: -254.998333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.998333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.137458 (E_RNA)
where:
Base-Base interactions energy: -182.591
where: short stacking energy: -75.518
Base-Backbone interact. energy: -0.299
local terms energy: -72.248062
where:
bonds (distance) C4'-P energy: -15.275
bonds (distance) P-C4' energy: -13.983
flat angles C4'-P-C4' energy: -20.775
flat angles P-C4'-P energy: -10.949
tors. eta vs tors. theta energy: -11.266
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: 7, replica: 2
=====================================
Write number: 184
Temperature: 1.285714
Total energy: -260.431343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.431343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.667486 (E_RNA)
where:
Base-Base interactions energy: -193.515
where: short stacking energy: -73.494
Base-Backbone interact. energy: 1.321
local terms energy: -68.474115
where:
bonds (distance) C4'-P energy: -14.091
bonds (distance) P-C4' energy: -12.589
flat angles C4'-P-C4' energy: -16.736
flat angles P-C4'-P energy: -12.099
tors. eta vs tors. theta energy: -12.960
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 184
Temperature: 1.350000
Total energy: -195.632355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.632355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.087185 (E_RNA)
where:
Base-Base interactions energy: -146.846
where: short stacking energy: -52.669
Base-Backbone interact. energy: -0.333
local terms energy: -51.908300
where:
bonds (distance) C4'-P energy: -12.971
bonds (distance) P-C4' energy: -12.140
flat angles C4'-P-C4' energy: -18.577
flat angles P-C4'-P energy: -3.378
tors. eta vs tors. theta energy: -4.843
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: 1, replica: 5
=====================================
Write number: 185
Temperature: 0.900000
Total energy: -326.993408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.993408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.300083 (E_RNA)
where:
Base-Base interactions energy: -239.090
where: short stacking energy: -89.206
Base-Backbone interact. energy: -0.491
local terms energy: -87.719591
where:
bonds (distance) C4'-P energy: -14.173
bonds (distance) P-C4' energy: -20.116
flat angles C4'-P-C4' energy: -19.279
flat angles P-C4'-P energy: -11.123
tors. eta vs tors. theta energy: -23.028
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 185
Temperature: 0.964286
Total energy: -329.610367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.610367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.694733 (E_RNA)
where:
Base-Base interactions energy: -236.639
where: short stacking energy: -97.376
Base-Backbone interact. energy: -0.529
local terms energy: -92.527562
where:
bonds (distance) C4'-P energy: -14.997
bonds (distance) P-C4' energy: -19.204
flat angles C4'-P-C4' energy: -20.880
flat angles P-C4'-P energy: -13.496
tors. eta vs tors. theta energy: -23.950
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 185
Temperature: 1.028571
Total energy: -324.345551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.345551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.411958 (E_RNA)
where:
Base-Base interactions energy: -240.995
where: short stacking energy: -93.460
Base-Backbone interact. energy: -0.256
local terms energy: -83.160631
where:
bonds (distance) C4'-P energy: -20.179
bonds (distance) P-C4' energy: -20.199
flat angles C4'-P-C4' energy: -16.002
flat angles P-C4'-P energy: -7.555
tors. eta vs tors. theta energy: -19.226
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: 4, replica: 7
=====================================
Write number: 185
Temperature: 1.092857
Total energy: -259.038038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.038038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.278360 (E_RNA)
where:
Base-Base interactions energy: -191.735
where: short stacking energy: -73.975
Base-Backbone interact. energy: -0.502
local terms energy: -67.040991
where:
bonds (distance) C4'-P energy: -14.218
bonds (distance) P-C4' energy: -13.550
flat angles C4'-P-C4' energy: -14.332
flat angles P-C4'-P energy: -10.178
tors. eta vs tors. theta energy: -14.763
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: 3
=====================================
Write number: 185
Temperature: 1.157143
Total energy: -273.514830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.514830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.841667 (E_RNA)
where:
Base-Base interactions energy: -192.433
where: short stacking energy: -75.648
Base-Backbone interact. energy: -0.962
local terms energy: -80.446284
where:
bonds (distance) C4'-P energy: -11.630
bonds (distance) P-C4' energy: -24.199
flat angles C4'-P-C4' energy: -16.691
flat angles P-C4'-P energy: -12.722
tors. eta vs tors. theta energy: -15.203
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 185
Temperature: 1.221429
Total energy: -268.419000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.419000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.798168 (E_RNA)
where:
Base-Base interactions energy: -188.257
where: short stacking energy: -74.850
Base-Backbone interact. energy: 1.536
local terms energy: -82.077102
where:
bonds (distance) C4'-P energy: -14.329
bonds (distance) P-C4' energy: -20.228
flat angles C4'-P-C4' energy: -19.297
flat angles P-C4'-P energy: -14.815
tors. eta vs tors. theta energy: -13.407
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: 1
=====================================
Write number: 185
Temperature: 1.285714
Total energy: -262.174003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.174003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.439035 (E_RNA)
where:
Base-Base interactions energy: -180.338
where: short stacking energy: -73.277
Base-Backbone interact. energy: -0.094
local terms energy: -82.007436
where:
bonds (distance) C4'-P energy: -17.601
bonds (distance) P-C4' energy: -20.356
flat angles C4'-P-C4' energy: -21.906
flat angles P-C4'-P energy: -10.174
tors. eta vs tors. theta energy: -11.970
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: 6
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -207.338978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.338978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.872074 (E_RNA)
where:
Base-Base interactions energy: -136.354
where: short stacking energy: -56.507
Base-Backbone interact. energy: -0.360
local terms energy: -76.157761
where:
bonds (distance) C4'-P energy: -21.595
bonds (distance) P-C4' energy: -17.516
flat angles C4'-P-C4' energy: -15.777
flat angles P-C4'-P energy: -9.159
tors. eta vs tors. theta energy: -12.111
Dist. restrs. and SS energy: 5.533 (S_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: 186
Temperature: 0.900000
Total energy: -329.803044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.803044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.828769 (E_RNA)
where:
Base-Base interactions energy: -236.168
where: short stacking energy: -91.378
Base-Backbone interact. energy: -0.266
local terms energy: -93.394691
where:
bonds (distance) C4'-P energy: -19.000
bonds (distance) P-C4' energy: -16.561
flat angles C4'-P-C4' energy: -23.023
flat angles P-C4'-P energy: -13.126
tors. eta vs tors. theta energy: -21.685
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: 5
=====================================
Write number: 186
Temperature: 0.964286
Total energy: -327.471432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.471432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.833734 (E_RNA)
where:
Base-Base interactions energy: -237.926
where: short stacking energy: -89.563
Base-Backbone interact. energy: 0.521
local terms energy: -90.428083
where:
bonds (distance) C4'-P energy: -19.928
bonds (distance) P-C4' energy: -15.267
flat angles C4'-P-C4' energy: -18.450
flat angles P-C4'-P energy: -15.614
tors. eta vs tors. theta energy: -21.169
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 186
Temperature: 1.028571
Total energy: -333.820891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.820891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.157810 (E_RNA)
where:
Base-Base interactions energy: -241.912
where: short stacking energy: -98.050
Base-Backbone interact. energy: -0.316
local terms energy: -91.929396
where:
bonds (distance) C4'-P energy: -15.224
bonds (distance) P-C4' energy: -21.038
flat angles C4'-P-C4' energy: -21.169
flat angles P-C4'-P energy: -11.982
tors. eta vs tors. theta energy: -22.516
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 186
Temperature: 1.092857
Total energy: -281.184868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.184868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.324294 (E_RNA)
where:
Base-Base interactions energy: -196.429
where: short stacking energy: -73.625
Base-Backbone interact. energy: -0.316
local terms energy: -84.578868
where:
bonds (distance) C4'-P energy: -16.777
bonds (distance) P-C4' energy: -21.348
flat angles C4'-P-C4' energy: -20.069
flat angles P-C4'-P energy: -12.319
tors. eta vs tors. theta energy: -14.066
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: 5, replica: 3
=====================================
Write number: 186
Temperature: 1.157143
Total energy: -268.286158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.286158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.133845 (E_RNA)
where:
Base-Base interactions energy: -195.647
where: short stacking energy: -82.199
Base-Backbone interact. energy: 0.352
local terms energy: -74.838712
where:
bonds (distance) C4'-P energy: -17.601
bonds (distance) P-C4' energy: -14.060
flat angles C4'-P-C4' energy: -20.741
flat angles P-C4'-P energy: -8.224
tors. eta vs tors. theta energy: -14.214
Dist. restrs. and SS energy: 1.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 186
Temperature: 1.221429
Total energy: -260.398031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.398031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.784026 (E_RNA)
where:
Base-Base interactions energy: -181.866
where: short stacking energy: -72.285
Base-Backbone interact. energy: -1.238
local terms energy: -77.679637
where:
bonds (distance) C4'-P energy: -16.461
bonds (distance) P-C4' energy: -16.811
flat angles C4'-P-C4' energy: -17.374
flat angles P-C4'-P energy: -11.596
tors. eta vs tors. theta energy: -15.438
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: 7, replica: 1
=====================================
Write number: 186
Temperature: 1.285714
Total energy: -254.496423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.496423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.930187 (E_RNA)
where:
Base-Base interactions energy: -181.331
where: short stacking energy: -74.418
Base-Backbone interact. energy: -0.326
local terms energy: -73.273265
where:
bonds (distance) C4'-P energy: -12.503
bonds (distance) P-C4' energy: -17.303
flat angles C4'-P-C4' energy: -19.349
flat angles P-C4'-P energy: -10.132
tors. eta vs tors. theta energy: -13.987
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: 6
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -190.526882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.526882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.017878 (E_RNA)
where:
Base-Base interactions energy: -126.948
where: short stacking energy: -54.984
Base-Backbone interact. energy: -0.512
local terms energy: -67.557571
where:
bonds (distance) C4'-P energy: -14.048
bonds (distance) P-C4' energy: -17.315
flat angles C4'-P-C4' energy: -16.557
flat angles P-C4'-P energy: -4.857
tors. eta vs tors. theta energy: -14.780
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: 1, replica: 4
=====================================
Write number: 187
Temperature: 0.900000
Total energy: -327.388061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.388061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.457198 (E_RNA)
where:
Base-Base interactions energy: -235.527
where: short stacking energy: -90.468
Base-Backbone interact. energy: -0.029
local terms energy: -91.901291
where:
bonds (distance) C4'-P energy: -14.876
bonds (distance) P-C4' energy: -21.615
flat angles C4'-P-C4' energy: -20.748
flat angles P-C4'-P energy: -14.585
tors. eta vs tors. theta energy: -20.078
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: 8
=====================================
Write number: 187
Temperature: 0.964286
Total energy: -331.629903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.629903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.977706 (E_RNA)
where:
Base-Base interactions energy: -247.821
where: short stacking energy: -98.402
Base-Backbone interact. energy: -0.479
local terms energy: -83.677282
where:
bonds (distance) C4'-P energy: -18.024
bonds (distance) P-C4' energy: -12.389
flat angles C4'-P-C4' energy: -19.115
flat angles P-C4'-P energy: -10.904
tors. eta vs tors. theta energy: -23.246
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 187
Temperature: 1.028571
Total energy: -312.985884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.985884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.006241 (E_RNA)
where:
Base-Base interactions energy: -229.751
where: short stacking energy: -82.110
Base-Backbone interact. energy: -0.381
local terms energy: -82.874464
where:
bonds (distance) C4'-P energy: -20.258
bonds (distance) P-C4' energy: -17.123
flat angles C4'-P-C4' energy: -15.331
flat angles P-C4'-P energy: -13.509
tors. eta vs tors. theta energy: -16.653
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: 7
=====================================
Write number: 187
Temperature: 1.092857
Total energy: -279.527107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.527107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.644433 (E_RNA)
where:
Base-Base interactions energy: -197.940
where: short stacking energy: -68.909
Base-Backbone interact. energy: -0.964
local terms energy: -80.740254
where:
bonds (distance) C4'-P energy: -20.738
bonds (distance) P-C4' energy: -16.794
flat angles C4'-P-C4' energy: -20.074
flat angles P-C4'-P energy: -9.024
tors. eta vs tors. theta energy: -14.111
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: 5, replica: 3
=====================================
Write number: 187
Temperature: 1.157143
Total energy: -265.968097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.968097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.025644 (E_RNA)
where:
Base-Base interactions energy: -191.478
where: short stacking energy: -82.101
Base-Backbone interact. energy: 1.867
local terms energy: -76.415190
where:
bonds (distance) C4'-P energy: -13.226
bonds (distance) P-C4' energy: -15.508
flat angles C4'-P-C4' energy: -19.343
flat angles P-C4'-P energy: -12.536
tors. eta vs tors. theta energy: -15.802
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: 187
Temperature: 1.221429
Total energy: -252.413083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.413083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.863999 (E_RNA)
where:
Base-Base interactions energy: -173.268
where: short stacking energy: -61.655
Base-Backbone interact. energy: -0.412
local terms energy: -79.184103
where:
bonds (distance) C4'-P energy: -15.173
bonds (distance) P-C4' energy: -18.901
flat angles C4'-P-C4' energy: -17.597
flat angles P-C4'-P energy: -15.414
tors. eta vs tors. theta energy: -12.098
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 187
Temperature: 1.285714
Total energy: -251.606713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.606713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.886792 (E_RNA)
where:
Base-Base interactions energy: -179.150
where: short stacking energy: -74.792
Base-Backbone interact. energy: 0.529
local terms energy: -73.265311
where:
bonds (distance) C4'-P energy: -14.838
bonds (distance) P-C4' energy: -16.405
flat angles C4'-P-C4' energy: -16.454
flat angles P-C4'-P energy: -11.392
tors. eta vs tors. theta energy: -14.175
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: 8, replica: 6
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -201.897062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.897062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.962499 (E_RNA)
where:
Base-Base interactions energy: -132.811
where: short stacking energy: -45.403
Base-Backbone interact. energy: 0.434
local terms energy: -71.585118
where:
bonds (distance) C4'-P energy: -15.989
bonds (distance) P-C4' energy: -17.289
flat angles C4'-P-C4' energy: -13.598
flat angles P-C4'-P energy: -10.717
tors. eta vs tors. theta energy: -13.992
Dist. restrs. and SS energy: 2.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 188
Temperature: 0.900000
Total energy: -334.673430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.673430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.708905 (E_RNA)
where:
Base-Base interactions energy: -239.959
where: short stacking energy: -84.672
Base-Backbone interact. energy: -0.216
local terms energy: -94.533673
where:
bonds (distance) C4'-P energy: -19.816
bonds (distance) P-C4' energy: -17.231
flat angles C4'-P-C4' energy: -20.763
flat angles P-C4'-P energy: -16.150
tors. eta vs tors. theta energy: -20.574
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 188
Temperature: 0.964286
Total energy: -319.725282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.725282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.779436 (E_RNA)
where:
Base-Base interactions energy: -226.082
where: short stacking energy: -82.534
Base-Backbone interact. energy: -0.640
local terms energy: -93.057692
where:
bonds (distance) C4'-P energy: -20.069
bonds (distance) P-C4' energy: -19.394
flat angles C4'-P-C4' energy: -21.016
flat angles P-C4'-P energy: -11.135
tors. eta vs tors. theta energy: -21.444
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: 5
=====================================
Write number: 188
Temperature: 1.028571
Total energy: -324.891637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.891637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.980517 (E_RNA)
where:
Base-Base interactions energy: -228.337
where: short stacking energy: -78.734
Base-Backbone interact. energy: -0.189
local terms energy: -96.454818
where:
bonds (distance) C4'-P energy: -23.337
bonds (distance) P-C4' energy: -21.349
flat angles C4'-P-C4' energy: -18.118
flat angles P-C4'-P energy: -11.976
tors. eta vs tors. theta energy: -21.675
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: 7
=====================================
Write number: 188
Temperature: 1.092857
Total energy: -284.528834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.528834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.731878 (E_RNA)
where:
Base-Base interactions energy: -215.381
where: short stacking energy: -70.176
Base-Backbone interact. energy: -0.621
local terms energy: -68.729180
where:
bonds (distance) C4'-P energy: -12.748
bonds (distance) P-C4' energy: -16.674
flat angles C4'-P-C4' energy: -12.872
flat angles P-C4'-P energy: -13.692
tors. eta vs tors. theta energy: -12.744
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 188
Temperature: 1.157143
Total energy: -265.403741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.403741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.414973 (E_RNA)
where:
Base-Base interactions energy: -187.442
where: short stacking energy: -73.483
Base-Backbone interact. energy: -0.363
local terms energy: -77.609768
where:
bonds (distance) C4'-P energy: -16.945
bonds (distance) P-C4' energy: -20.063
flat angles C4'-P-C4' energy: -18.909
flat angles P-C4'-P energy: -10.484
tors. eta vs tors. theta energy: -11.208
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: 3
=====================================
Write number: 188
Temperature: 1.221429
Total energy: -248.885568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.885568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.250877 (E_RNA)
where:
Base-Base interactions energy: -176.351
where: short stacking energy: -61.821
Base-Backbone interact. energy: -0.649
local terms energy: -72.250511
where:
bonds (distance) C4'-P energy: -18.247
bonds (distance) P-C4' energy: -16.346
flat angles C4'-P-C4' energy: -20.196
flat angles P-C4'-P energy: -6.648
tors. eta vs tors. theta energy: -10.814
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 188
Temperature: 1.285714
Total energy: -248.680824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.680824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.943542 (E_RNA)
where:
Base-Base interactions energy: -175.483
where: short stacking energy: -70.883
Base-Backbone interact. energy: -0.528
local terms energy: -72.933264
where:
bonds (distance) C4'-P energy: -11.942
bonds (distance) P-C4' energy: -12.653
flat angles C4'-P-C4' energy: -20.986
flat angles P-C4'-P energy: -12.962
tors. eta vs tors. theta energy: -14.390
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: 6
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -190.543702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.543702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.809528 (E_RNA)
where:
Base-Base interactions energy: -126.983
where: short stacking energy: -48.310
Base-Backbone interact. energy: -0.752
local terms energy: -68.074364
where:
bonds (distance) C4'-P energy: -16.129
bonds (distance) P-C4' energy: -21.314
flat angles C4'-P-C4' energy: -16.848
flat angles P-C4'-P energy: -4.433
tors. eta vs tors. theta energy: -9.351
Dist. restrs. and SS energy: 5.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 189
Temperature: 0.900000
Total energy: -341.253102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.253102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.392656 (E_RNA)
where:
Base-Base interactions energy: -248.075
where: short stacking energy: -96.980
Base-Backbone interact. energy: -1.038
local terms energy: -92.279649
where:
bonds (distance) C4'-P energy: -16.441
bonds (distance) P-C4' energy: -20.023
flat angles C4'-P-C4' energy: -20.301
flat angles P-C4'-P energy: -13.383
tors. eta vs tors. theta energy: -22.132
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: 4
=====================================
Write number: 189
Temperature: 0.964286
Total energy: -326.111806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.111806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.135760 (E_RNA)
where:
Base-Base interactions energy: -237.863
where: short stacking energy: -90.919
Base-Backbone interact. energy: -0.310
local terms energy: -87.962358
where:
bonds (distance) C4'-P energy: -8.054
bonds (distance) P-C4' energy: -21.665
flat angles C4'-P-C4' energy: -19.995
flat angles P-C4'-P energy: -16.725
tors. eta vs tors. theta energy: -21.523
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: 5
=====================================
Write number: 189
Temperature: 1.028571
Total energy: -324.056759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.056759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.077753 (E_RNA)
where:
Base-Base interactions energy: -246.807
where: short stacking energy: -88.150
Base-Backbone interact. energy: -1.231
local terms energy: -76.039673
where:
bonds (distance) C4'-P energy: -13.187
bonds (distance) P-C4' energy: -15.530
flat angles C4'-P-C4' energy: -20.350
flat angles P-C4'-P energy: -11.202
tors. eta vs tors. theta energy: -15.770
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: 189
Temperature: 1.092857
Total energy: -282.128498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.128498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.434659 (E_RNA)
where:
Base-Base interactions energy: -212.268
where: short stacking energy: -73.074
Base-Backbone interact. energy: -0.043
local terms energy: -70.124586
where:
bonds (distance) C4'-P energy: -17.674
bonds (distance) P-C4' energy: -8.060
flat angles C4'-P-C4' energy: -18.055
flat angles P-C4'-P energy: -12.246
tors. eta vs tors. theta energy: -14.090
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: 2
=====================================
Write number: 189
Temperature: 1.157143
Total energy: -269.938935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.938935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.146883 (E_RNA)
where:
Base-Base interactions energy: -195.335
where: short stacking energy: -73.029
Base-Backbone interact. energy: -0.428
local terms energy: -74.383166
where:
bonds (distance) C4'-P energy: -15.116
bonds (distance) P-C4' energy: -20.944
flat angles C4'-P-C4' energy: -19.457
flat angles P-C4'-P energy: -5.682
tors. eta vs tors. theta energy: -13.184
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: 189
Temperature: 1.221429
Total energy: -258.596796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.596796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.740149 (E_RNA)
where:
Base-Base interactions energy: -186.463
where: short stacking energy: -68.175
Base-Backbone interact. energy: -0.035
local terms energy: -72.242158
where:
bonds (distance) C4'-P energy: -13.928
bonds (distance) P-C4' energy: -21.510
flat angles C4'-P-C4' energy: -12.346
flat angles P-C4'-P energy: -7.790
tors. eta vs tors. theta energy: -16.669
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: 3
=====================================
Write number: 189
Temperature: 1.285714
Total energy: -246.135240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.135240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.291865 (E_RNA)
where:
Base-Base interactions energy: -182.610
where: short stacking energy: -74.229
Base-Backbone interact. energy: -0.484
local terms energy: -63.197184
where:
bonds (distance) C4'-P energy: -9.412
bonds (distance) P-C4' energy: -16.845
flat angles C4'-P-C4' energy: -16.089
flat angles P-C4'-P energy: -11.665
tors. eta vs tors. theta energy: -9.186
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: 8, replica: 6
=====================================
Write number: 189
Temperature: 1.350000
Total energy: -195.815375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.815375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.820034 (E_RNA)
where:
Base-Base interactions energy: -136.712
where: short stacking energy: -56.681
Base-Backbone interact. energy: -0.188
local terms energy: -62.920571
where:
bonds (distance) C4'-P energy: -9.299
bonds (distance) P-C4' energy: -13.546
flat angles C4'-P-C4' energy: -18.744
flat angles P-C4'-P energy: -12.307
tors. eta vs tors. theta energy: -9.025
Dist. restrs. and SS energy: 4.005 (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: 190
Temperature: 0.900000
Total energy: -349.107074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.107074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.107074 (E_RNA)
where:
Base-Base interactions energy: -257.850
where: short stacking energy: -106.496
Base-Backbone interact. energy: -0.226
local terms energy: -91.031506
where:
bonds (distance) C4'-P energy: -16.135
bonds (distance) P-C4' energy: -22.365
flat angles C4'-P-C4' energy: -19.911
flat angles P-C4'-P energy: -10.561
tors. eta vs tors. theta energy: -22.059
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: 190
Temperature: 0.964286
Total energy: -332.073168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.073168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.599170 (E_RNA)
where:
Base-Base interactions energy: -231.512
where: short stacking energy: -90.492
Base-Backbone interact. energy: -0.121
local terms energy: -100.965737
where:
bonds (distance) C4'-P energy: -22.357
bonds (distance) P-C4' energy: -19.955
flat angles C4'-P-C4' energy: -20.831
flat angles P-C4'-P energy: -14.875
tors. eta vs tors. theta energy: -22.947
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: 3, replica: 5
=====================================
Write number: 190
Temperature: 1.028571
Total energy: -323.507693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.507693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.611114 (E_RNA)
where:
Base-Base interactions energy: -232.194
where: short stacking energy: -92.395
Base-Backbone interact. energy: -0.299
local terms energy: -91.117919
where:
bonds (distance) C4'-P energy: -19.799
bonds (distance) P-C4' energy: -17.655
flat angles C4'-P-C4' energy: -18.684
flat angles P-C4'-P energy: -12.582
tors. eta vs tors. theta energy: -22.399
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 190
Temperature: 1.092857
Total energy: -284.634736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.634736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.741176 (E_RNA)
where:
Base-Base interactions energy: -203.205
where: short stacking energy: -75.719
Base-Backbone interact. energy: -0.386
local terms energy: -81.149713
where:
bonds (distance) C4'-P energy: -20.481
bonds (distance) P-C4' energy: -20.161
flat angles C4'-P-C4' energy: -16.825
flat angles P-C4'-P energy: -10.035
tors. eta vs tors. theta energy: -13.649
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: 2
=====================================
Write number: 190
Temperature: 1.157143
Total energy: -264.249031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.249031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.512583 (E_RNA)
where:
Base-Base interactions energy: -197.540
where: short stacking energy: -64.841
Base-Backbone interact. energy: -1.168
local terms energy: -65.804515
where:
bonds (distance) C4'-P energy: -16.500
bonds (distance) P-C4' energy: -12.041
flat angles C4'-P-C4' energy: -8.594
flat angles P-C4'-P energy: -10.598
tors. eta vs tors. theta energy: -18.071
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 190
Temperature: 1.221429
Total energy: -252.957649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.957649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.106334 (E_RNA)
where:
Base-Base interactions energy: -188.052
where: short stacking energy: -71.432
Base-Backbone interact. energy: -0.144
local terms energy: -64.910226
where:
bonds (distance) C4'-P energy: -11.645
bonds (distance) P-C4' energy: -12.929
flat angles C4'-P-C4' energy: -17.759
flat angles P-C4'-P energy: -6.370
tors. eta vs tors. theta energy: -16.207
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: 7, replica: 3
=====================================
Write number: 190
Temperature: 1.285714
Total energy: -242.003180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.003180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.098821 (E_RNA)
where:
Base-Base interactions energy: -168.526
where: short stacking energy: -64.579
Base-Backbone interact. energy: 0.131
local terms energy: -73.703539
where:
bonds (distance) C4'-P energy: -23.234
bonds (distance) P-C4' energy: -12.303
flat angles C4'-P-C4' energy: -14.233
flat angles P-C4'-P energy: -12.667
tors. eta vs tors. theta energy: -11.268
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: 8, replica: 6
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -196.857831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.857831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.911927 (E_RNA)
where:
Base-Base interactions energy: -138.878
where: short stacking energy: -59.172
Base-Backbone interact. energy: -0.145
local terms energy: -64.889090
where:
bonds (distance) C4'-P energy: -16.574
bonds (distance) P-C4' energy: -20.742
flat angles C4'-P-C4' energy: -14.794
flat angles P-C4'-P energy: -5.569
tors. eta vs tors. theta energy: -7.210
Dist. restrs. and SS energy: 7.054 (S_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: 191
Temperature: 0.900000
Total energy: -346.910258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.910258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.049065 (E_RNA)
where:
Base-Base interactions energy: -260.120
where: short stacking energy: -106.831
Base-Backbone interact. energy: 0.946
local terms energy: -87.875761
where:
bonds (distance) C4'-P energy: -15.882
bonds (distance) P-C4' energy: -18.462
flat angles C4'-P-C4' energy: -19.622
flat angles P-C4'-P energy: -12.660
tors. eta vs tors. theta energy: -21.250
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: 4
=====================================
Write number: 191
Temperature: 0.964286
Total energy: -330.322284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.322284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.483486 (E_RNA)
where:
Base-Base interactions energy: -237.094
where: short stacking energy: -94.895
Base-Backbone interact. energy: 1.189
local terms energy: -94.578935
where:
bonds (distance) C4'-P energy: -15.459
bonds (distance) P-C4' energy: -19.931
flat angles C4'-P-C4' energy: -21.318
flat angles P-C4'-P energy: -16.004
tors. eta vs tors. theta energy: -21.867
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: 5
=====================================
Write number: 191
Temperature: 1.028571
Total energy: -319.913903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.913903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.151140 (E_RNA)
where:
Base-Base interactions energy: -225.173
where: short stacking energy: -83.556
Base-Backbone interact. energy: 1.371
local terms energy: -96.349622
where:
bonds (distance) C4'-P energy: -21.226
bonds (distance) P-C4' energy: -21.316
flat angles C4'-P-C4' energy: -19.512
flat angles P-C4'-P energy: -14.489
tors. eta vs tors. theta energy: -19.807
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: 7
=====================================
Write number: 191
Temperature: 1.092857
Total energy: -301.099221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.099221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.268473 (E_RNA)
where:
Base-Base interactions energy: -216.424
where: short stacking energy: -76.413
Base-Backbone interact. energy: 0.595
local terms energy: -85.440182
where:
bonds (distance) C4'-P energy: -18.245
bonds (distance) P-C4' energy: -18.247
flat angles C4'-P-C4' energy: -17.402
flat angles P-C4'-P energy: -13.076
tors. eta vs tors. theta energy: -18.470
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: 2
=====================================
Write number: 191
Temperature: 1.157143
Total energy: -266.361752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.361752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.782255 (E_RNA)
where:
Base-Base interactions energy: -182.081
where: short stacking energy: -69.058
Base-Backbone interact. energy: -1.313
local terms energy: -83.388386
where:
bonds (distance) C4'-P energy: -16.421
bonds (distance) P-C4' energy: -18.026
flat angles C4'-P-C4' energy: -17.918
flat angles P-C4'-P energy: -12.900
tors. eta vs tors. theta energy: -18.123
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 191
Temperature: 1.221429
Total energy: -250.423291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.423291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.874504 (E_RNA)
where:
Base-Base interactions energy: -182.492
where: short stacking energy: -66.532
Base-Backbone interact. energy: -1.626
local terms energy: -66.757245
where:
bonds (distance) C4'-P energy: -9.663
bonds (distance) P-C4' energy: -22.318
flat angles C4'-P-C4' energy: -7.555
flat angles P-C4'-P energy: -14.487
tors. eta vs tors. theta energy: -12.734
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 191
Temperature: 1.285714
Total energy: -252.525129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.525129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.762618 (E_RNA)
where:
Base-Base interactions energy: -181.328
where: short stacking energy: -74.290
Base-Backbone interact. energy: -1.349
local terms energy: -70.085768
where:
bonds (distance) C4'-P energy: -14.100
bonds (distance) P-C4' energy: -12.232
flat angles C4'-P-C4' energy: -18.322
flat angles P-C4'-P energy: -8.868
tors. eta vs tors. theta energy: -16.563
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: 8, replica: 6
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -202.807402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.807402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.841414 (E_RNA)
where:
Base-Base interactions energy: -144.115
where: short stacking energy: -56.587
Base-Backbone interact. energy: 0.633
local terms energy: -66.359461
where:
bonds (distance) C4'-P energy: -11.471
bonds (distance) P-C4' energy: -16.350
flat angles C4'-P-C4' energy: -18.010
flat angles P-C4'-P energy: -11.305
tors. eta vs tors. theta energy: -9.224
Dist. restrs. and SS energy: 7.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -336.426160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.426160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.537144 (E_RNA)
where:
Base-Base interactions energy: -243.032
where: short stacking energy: -97.738
Base-Backbone interact. energy: -0.756
local terms energy: -92.748255
where:
bonds (distance) C4'-P energy: -20.788
bonds (distance) P-C4' energy: -13.177
flat angles C4'-P-C4' energy: -18.589
flat angles P-C4'-P energy: -16.396
tors. eta vs tors. theta energy: -23.798
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: 8
=====================================
Write number: 192
Temperature: 0.964286
Total energy: -341.637562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.637562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.658824 (E_RNA)
where:
Base-Base interactions energy: -244.183
where: short stacking energy: -98.820
Base-Backbone interact. energy: -0.460
local terms energy: -97.015764
where:
bonds (distance) C4'-P energy: -22.375
bonds (distance) P-C4' energy: -21.715
flat angles C4'-P-C4' energy: -21.401
flat angles P-C4'-P energy: -9.039
tors. eta vs tors. theta energy: -22.485
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: 7
=====================================
Write number: 192
Temperature: 1.028571
Total energy: -312.905891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.905891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.083916 (E_RNA)
where:
Base-Base interactions energy: -228.409
where: short stacking energy: -90.875
Base-Backbone interact. energy: -0.479
local terms energy: -84.195043
where:
bonds (distance) C4'-P energy: -17.232
bonds (distance) P-C4' energy: -15.289
flat angles C4'-P-C4' energy: -19.010
flat angles P-C4'-P energy: -11.746
tors. eta vs tors. theta energy: -20.918
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: 4, replica: 5
=====================================
Write number: 192
Temperature: 1.092857
Total energy: -314.064427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.064427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.288086 (E_RNA)
where:
Base-Base interactions energy: -229.363
where: short stacking energy: -87.889
Base-Backbone interact. energy: 0.972
local terms energy: -85.897017
where:
bonds (distance) C4'-P energy: -17.551
bonds (distance) P-C4' energy: -16.204
flat angles C4'-P-C4' energy: -22.396
flat angles P-C4'-P energy: -10.569
tors. eta vs tors. theta energy: -19.177
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: 3
=====================================
Write number: 192
Temperature: 1.157143
Total energy: -284.089112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.089112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.387819 (E_RNA)
where:
Base-Base interactions energy: -196.494
where: short stacking energy: -76.262
Base-Backbone interact. energy: -1.901
local terms energy: -85.993587
where:
bonds (distance) C4'-P energy: -22.879
bonds (distance) P-C4' energy: -19.735
flat angles C4'-P-C4' energy: -17.285
flat angles P-C4'-P energy: -9.686
tors. eta vs tors. theta energy: -16.408
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: 2
=====================================
Write number: 192
Temperature: 1.221429
Total energy: -252.578875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.578875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.280098 (E_RNA)
where:
Base-Base interactions energy: -176.951
where: short stacking energy: -70.639
Base-Backbone interact. energy: -0.815
local terms energy: -75.513616
where:
bonds (distance) C4'-P energy: -16.710
bonds (distance) P-C4' energy: -14.193
flat angles C4'-P-C4' energy: -16.209
flat angles P-C4'-P energy: -10.474
tors. eta vs tors. theta energy: -17.927
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 192
Temperature: 1.285714
Total energy: -239.204654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.204654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.451543 (E_RNA)
where:
Base-Base interactions energy: -169.577
where: short stacking energy: -66.266
Base-Backbone interact. energy: 0.725
local terms energy: -70.600373
where:
bonds (distance) C4'-P energy: -13.178
bonds (distance) P-C4' energy: -19.405
flat angles C4'-P-C4' energy: -16.258
flat angles P-C4'-P energy: -4.781
tors. eta vs tors. theta energy: -16.978
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: 8, replica: 6
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -202.289036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.289036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.401630 (E_RNA)
where:
Base-Base interactions energy: -142.437
where: short stacking energy: -55.852
Base-Backbone interact. energy: -0.309
local terms energy: -65.655577
where:
bonds (distance) C4'-P energy: -16.605
bonds (distance) P-C4' energy: -11.628
flat angles C4'-P-C4' energy: -15.823
flat angles P-C4'-P energy: -11.284
tors. eta vs tors. theta energy: -10.316
Dist. restrs. and SS energy: 6.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -341.527946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.527946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.529096 (E_RNA)
where:
Base-Base interactions energy: -247.868
where: short stacking energy: -103.442
Base-Backbone interact. energy: -0.612
local terms energy: -93.048258
where:
bonds (distance) C4'-P energy: -11.180
bonds (distance) P-C4' energy: -21.379
flat angles C4'-P-C4' energy: -22.726
flat angles P-C4'-P energy: -12.821
tors. eta vs tors. theta energy: -24.942
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: 8
=====================================
Write number: 193
Temperature: 0.964286
Total energy: -335.450393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.450393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.549278 (E_RNA)
where:
Base-Base interactions energy: -243.838
where: short stacking energy: -94.058
Base-Backbone interact. energy: -0.233
local terms energy: -91.478224
where:
bonds (distance) C4'-P energy: -16.178
bonds (distance) P-C4' energy: -20.430
flat angles C4'-P-C4' energy: -20.547
flat angles P-C4'-P energy: -11.812
tors. eta vs tors. theta energy: -22.512
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 193
Temperature: 1.028571
Total energy: -290.941074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.941074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.483024 (E_RNA)
where:
Base-Base interactions energy: -206.174
where: short stacking energy: -78.075
Base-Backbone interact. energy: -0.603
local terms energy: -84.705175
where:
bonds (distance) C4'-P energy: -16.437
bonds (distance) P-C4' energy: -22.653
flat angles C4'-P-C4' energy: -20.649
flat angles P-C4'-P energy: -10.771
tors. eta vs tors. theta energy: -14.196
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 193
Temperature: 1.092857
Total energy: -305.340200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.340200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.430908 (E_RNA)
where:
Base-Base interactions energy: -220.617
where: short stacking energy: -85.054
Base-Backbone interact. energy: -1.181
local terms energy: -83.632954
where:
bonds (distance) C4'-P energy: -19.952
bonds (distance) P-C4' energy: -19.291
flat angles C4'-P-C4' energy: -12.382
flat angles P-C4'-P energy: -12.094
tors. eta vs tors. theta energy: -19.913
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: 3
=====================================
Write number: 193
Temperature: 1.157143
Total energy: -273.352723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.352723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.721831 (E_RNA)
where:
Base-Base interactions energy: -191.117
where: short stacking energy: -71.141
Base-Backbone interact. energy: -0.890
local terms energy: -81.715316
where:
bonds (distance) C4'-P energy: -19.620
bonds (distance) P-C4' energy: -15.959
flat angles C4'-P-C4' energy: -19.595
flat angles P-C4'-P energy: -9.199
tors. eta vs tors. theta energy: -17.343
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: 6, replica: 1
=====================================
Write number: 193
Temperature: 1.221429
Total energy: -253.065493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.065493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.246841 (E_RNA)
where:
Base-Base interactions energy: -173.300
where: short stacking energy: -68.191
Base-Backbone interact. energy: -0.359
local terms energy: -79.587184
where:
bonds (distance) C4'-P energy: -17.514
bonds (distance) P-C4' energy: -17.530
flat angles C4'-P-C4' energy: -20.830
flat angles P-C4'-P energy: -10.951
tors. eta vs tors. theta energy: -12.762
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: 193
Temperature: 1.285714
Total energy: -243.027585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.027585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.502975 (E_RNA)
where:
Base-Base interactions energy: -167.790
where: short stacking energy: -65.436
Base-Backbone interact. energy: -1.227
local terms energy: -74.486346
where:
bonds (distance) C4'-P energy: -13.351
bonds (distance) P-C4' energy: -19.702
flat angles C4'-P-C4' energy: -15.141
flat angles P-C4'-P energy: -13.450
tors. eta vs tors. theta energy: -12.843
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: 8, replica: 6
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -206.306446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.306446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.848405 (E_RNA)
where:
Base-Base interactions energy: -145.902
where: short stacking energy: -57.377
Base-Backbone interact. energy: 0.551
local terms energy: -66.497971
where:
bonds (distance) C4'-P energy: -6.488
bonds (distance) P-C4' energy: -15.523
flat angles C4'-P-C4' energy: -15.959
flat angles P-C4'-P energy: -12.947
tors. eta vs tors. theta energy: -15.580
Dist. restrs. and SS energy: 5.542 (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: 8
=====================================
Write number: 194
Temperature: 0.900000
Total energy: -328.579523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.579523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.592276 (E_RNA)
where:
Base-Base interactions energy: -235.547
where: short stacking energy: -93.238
Base-Backbone interact. energy: 1.257
local terms energy: -94.302221
where:
bonds (distance) C4'-P energy: -20.164
bonds (distance) P-C4' energy: -19.029
flat angles C4'-P-C4' energy: -18.806
flat angles P-C4'-P energy: -16.275
tors. eta vs tors. theta energy: -20.028
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: 194
Temperature: 0.964286
Total energy: -321.924483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.924483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.961563 (E_RNA)
where:
Base-Base interactions energy: -231.870
where: short stacking energy: -90.871
Base-Backbone interact. energy: 0.797
local terms energy: -90.888629
where:
bonds (distance) C4'-P energy: -17.586
bonds (distance) P-C4' energy: -18.088
flat angles C4'-P-C4' energy: -18.497
flat angles P-C4'-P energy: -13.511
tors. eta vs tors. theta energy: -23.207
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: 5
=====================================
Write number: 194
Temperature: 1.028571
Total energy: -325.274092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.274092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.344462 (E_RNA)
where:
Base-Base interactions energy: -235.584
where: short stacking energy: -96.599
Base-Backbone interact. energy: -0.524
local terms energy: -89.237165
where:
bonds (distance) C4'-P energy: -19.398
bonds (distance) P-C4' energy: -14.680
flat angles C4'-P-C4' energy: -18.965
flat angles P-C4'-P energy: -14.567
tors. eta vs tors. theta energy: -21.627
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: 7
=====================================
Write number: 194
Temperature: 1.092857
Total energy: -296.435354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.435354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.490602 (E_RNA)
where:
Base-Base interactions energy: -222.289
where: short stacking energy: -87.829
Base-Backbone interact. energy: -0.479
local terms energy: -73.723293
where:
bonds (distance) C4'-P energy: -16.810
bonds (distance) P-C4' energy: -8.968
flat angles C4'-P-C4' energy: -15.357
flat angles P-C4'-P energy: -14.949
tors. eta vs tors. theta energy: -17.639
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: 194
Temperature: 1.157143
Total energy: -257.107845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.107845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.464562 (E_RNA)
where:
Base-Base interactions energy: -180.198
where: short stacking energy: -68.274
Base-Backbone interact. energy: -0.686
local terms energy: -76.581156
where:
bonds (distance) C4'-P energy: -17.203
bonds (distance) P-C4' energy: -15.279
flat angles C4'-P-C4' energy: -15.864
flat angles P-C4'-P energy: -13.022
tors. eta vs tors. theta energy: -15.214
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: 6, replica: 3
=====================================
Write number: 194
Temperature: 1.221429
Total energy: -261.708559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.708559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.167401 (E_RNA)
where:
Base-Base interactions energy: -177.043
where: short stacking energy: -65.783
Base-Backbone interact. energy: -0.387
local terms energy: -84.737938
where:
bonds (distance) C4'-P energy: -22.121
bonds (distance) P-C4' energy: -19.936
flat angles C4'-P-C4' energy: -20.375
flat angles P-C4'-P energy: -8.329
tors. eta vs tors. theta energy: -13.978
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 194
Temperature: 1.285714
Total energy: -257.086754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.086754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.520531 (E_RNA)
where:
Base-Base interactions energy: -185.660
where: short stacking energy: -74.287
Base-Backbone interact. energy: -0.126
local terms energy: -73.735002
where:
bonds (distance) C4'-P energy: -12.034
bonds (distance) P-C4' energy: -17.652
flat angles C4'-P-C4' energy: -19.706
flat angles P-C4'-P energy: -8.090
tors. eta vs tors. theta energy: -16.253
Dist. restrs. and SS energy: 2.434 (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: 6
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -221.745336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.745336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.197430 (E_RNA)
where:
Base-Base interactions energy: -159.846
where: short stacking energy: -66.761
Base-Backbone interact. energy: -0.383
local terms energy: -64.968761
where:
bonds (distance) C4'-P energy: -15.763
bonds (distance) P-C4' energy: -16.178
flat angles C4'-P-C4' energy: -11.291
flat angles P-C4'-P energy: -8.631
tors. eta vs tors. theta energy: -13.107
Dist. restrs. and SS energy: 3.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 195
Temperature: 0.900000
Total energy: -333.325143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.325143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.355786 (E_RNA)
where:
Base-Base interactions energy: -236.481
where: short stacking energy: -94.275
Base-Backbone interact. energy: -0.384
local terms energy: -96.490347
where:
bonds (distance) C4'-P energy: -20.888
bonds (distance) P-C4' energy: -22.799
flat angles C4'-P-C4' energy: -18.814
flat angles P-C4'-P energy: -10.449
tors. eta vs tors. theta energy: -23.541
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: 195
Temperature: 0.964286
Total energy: -341.147907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.147907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.177822 (E_RNA)
where:
Base-Base interactions energy: -251.193
where: short stacking energy: -95.369
Base-Backbone interact. energy: -0.221
local terms energy: -89.764265
where:
bonds (distance) C4'-P energy: -18.120
bonds (distance) P-C4' energy: -17.362
flat angles C4'-P-C4' energy: -19.987
flat angles P-C4'-P energy: -8.953
tors. eta vs tors. theta energy: -25.343
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: 4
=====================================
Write number: 195
Temperature: 1.028571
Total energy: -323.243505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.243505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.359367 (E_RNA)
where:
Base-Base interactions energy: -235.261
where: short stacking energy: -90.509
Base-Backbone interact. energy: -0.201
local terms energy: -87.896792
where:
bonds (distance) C4'-P energy: -15.973
bonds (distance) P-C4' energy: -19.393
flat angles C4'-P-C4' energy: -15.480
flat angles P-C4'-P energy: -14.116
tors. eta vs tors. theta energy: -22.936
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: 195
Temperature: 1.092857
Total energy: -292.276363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.276363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.390257 (E_RNA)
where:
Base-Base interactions energy: -215.598
where: short stacking energy: -79.800
Base-Backbone interact. energy: -0.825
local terms energy: -75.967088
where:
bonds (distance) C4'-P energy: -7.066
bonds (distance) P-C4' energy: -11.708
flat angles C4'-P-C4' energy: -24.097
flat angles P-C4'-P energy: -12.750
tors. eta vs tors. theta energy: -20.347
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: 195
Temperature: 1.157143
Total energy: -262.225416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.225416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.266574 (E_RNA)
where:
Base-Base interactions energy: -178.598
where: short stacking energy: -65.222
Base-Backbone interact. energy: -0.265
local terms energy: -83.403500
where:
bonds (distance) C4'-P energy: -21.041
bonds (distance) P-C4' energy: -16.159
flat angles C4'-P-C4' energy: -20.318
flat angles P-C4'-P energy: -12.273
tors. eta vs tors. theta energy: -13.613
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: 195
Temperature: 1.221429
Total energy: -263.016368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.016368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.175831 (E_RNA)
where:
Base-Base interactions energy: -187.737
where: short stacking energy: -72.379
Base-Backbone interact. energy: -0.852
local terms energy: -74.586369
where:
bonds (distance) C4'-P energy: -16.283
bonds (distance) P-C4' energy: -20.696
flat angles C4'-P-C4' energy: -17.206
flat angles P-C4'-P energy: -6.588
tors. eta vs tors. theta energy: -13.813
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: 2
=====================================
Write number: 195
Temperature: 1.285714
Total energy: -244.463210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.463210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.199691 (E_RNA)
where:
Base-Base interactions energy: -171.143
where: short stacking energy: -65.112
Base-Backbone interact. energy: -0.191
local terms energy: -74.866314
where:
bonds (distance) C4'-P energy: -19.363
bonds (distance) P-C4' energy: -17.384
flat angles C4'-P-C4' energy: -12.657
flat angles P-C4'-P energy: -11.159
tors. eta vs tors. theta energy: -14.303
Dist. restrs. and SS energy: 1.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -218.977433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.977433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.661704 (E_RNA)
where:
Base-Base interactions energy: -158.757
where: short stacking energy: -55.352
Base-Backbone interact. energy: 0.320
local terms energy: -64.223838
where:
bonds (distance) C4'-P energy: -19.770
bonds (distance) P-C4' energy: -12.927
flat angles C4'-P-C4' energy: -11.865
flat angles P-C4'-P energy: -6.172
tors. eta vs tors. theta energy: -13.490
Dist. restrs. and SS energy: 3.684 (S_DIST_RNA)
chem. 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: -333.461271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.461271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.711211 (E_RNA)
where:
Base-Base interactions energy: -235.660
where: short stacking energy: -90.851
Base-Backbone interact. energy: -0.397
local terms energy: -97.654644
where:
bonds (distance) C4'-P energy: -16.970
bonds (distance) P-C4' energy: -18.564
flat angles C4'-P-C4' energy: -24.004
flat angles P-C4'-P energy: -10.312
tors. eta vs tors. theta energy: -27.805
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: 2, replica: 8
=====================================
Write number: 196
Temperature: 0.964286
Total energy: -339.366915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.366915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.641171 (E_RNA)
where:
Base-Base interactions energy: -249.640
where: short stacking energy: -105.697
Base-Backbone interact. energy: 1.757
local terms energy: -91.757388
where:
bonds (distance) C4'-P energy: -14.719
bonds (distance) P-C4' energy: -19.781
flat angles C4'-P-C4' energy: -21.637
flat angles P-C4'-P energy: -12.692
tors. eta vs tors. theta energy: -22.928
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: 196
Temperature: 1.028571
Total energy: -320.664714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.664714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.688601 (E_RNA)
where:
Base-Base interactions energy: -230.603
where: short stacking energy: -87.221
Base-Backbone interact. energy: -0.518
local terms energy: -89.567213
where:
bonds (distance) C4'-P energy: -15.020
bonds (distance) P-C4' energy: -18.588
flat angles C4'-P-C4' energy: -21.784
flat angles P-C4'-P energy: -15.608
tors. eta vs tors. theta energy: -18.568
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: 7
=====================================
Write number: 196
Temperature: 1.092857
Total energy: -318.332789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.332789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.516225 (E_RNA)
where:
Base-Base interactions energy: -225.340
where: short stacking energy: -88.856
Base-Backbone interact. energy: -0.266
local terms energy: -92.910037
where:
bonds (distance) C4'-P energy: -18.800
bonds (distance) P-C4' energy: -17.954
flat angles C4'-P-C4' energy: -18.163
flat angles P-C4'-P energy: -16.710
tors. eta vs tors. theta energy: -21.282
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: 5, replica: 3
=====================================
Write number: 196
Temperature: 1.157143
Total energy: -258.612500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.612500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.752932 (E_RNA)
where:
Base-Base interactions energy: -178.883
where: short stacking energy: -68.638
Base-Backbone interact. energy: 1.898
local terms energy: -81.767637
where:
bonds (distance) C4'-P energy: -16.578
bonds (distance) P-C4' energy: -14.667
flat angles C4'-P-C4' energy: -20.536
flat angles P-C4'-P energy: -11.294
tors. eta vs tors. theta energy: -18.692
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: 6, replica: 1
=====================================
Write number: 196
Temperature: 1.221429
Total energy: -267.849727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.849727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.879964 (E_RNA)
where:
Base-Base interactions energy: -187.797
where: short stacking energy: -67.182
Base-Backbone interact. energy: -0.711
local terms energy: -79.372156
where:
bonds (distance) C4'-P energy: -18.280
bonds (distance) P-C4' energy: -12.346
flat angles C4'-P-C4' energy: -17.877
flat angles P-C4'-P energy: -10.099
tors. eta vs tors. theta energy: -20.770
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: 6
=====================================
Write number: 196
Temperature: 1.285714
Total energy: -234.324408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.324408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.846481 (E_RNA)
where:
Base-Base interactions energy: -161.385
where: short stacking energy: -63.728
Base-Backbone interact. energy: 0.255
local terms energy: -77.716296
where:
bonds (distance) C4'-P energy: -13.166
bonds (distance) P-C4' energy: -18.496
flat angles C4'-P-C4' energy: -17.085
flat angles P-C4'-P energy: -12.066
tors. eta vs tors. theta energy: -16.904
Dist. restrs. and SS energy: 4.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -256.500835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.500835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.564890 (E_RNA)
where:
Base-Base interactions energy: -180.767
where: short stacking energy: -67.786
Base-Backbone interact. energy: -1.058
local terms energy: -74.739427
where:
bonds (distance) C4'-P energy: -13.163
bonds (distance) P-C4' energy: -19.517
flat angles C4'-P-C4' energy: -17.519
flat angles P-C4'-P energy: -8.816
tors. eta vs tors. theta energy: -15.725
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: 1, replica: 5
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -329.228034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.228034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.468749 (E_RNA)
where:
Base-Base interactions energy: -238.451
where: short stacking energy: -91.724
Base-Backbone interact. energy: -0.203
local terms energy: -90.814751
where:
bonds (distance) C4'-P energy: -16.631
bonds (distance) P-C4' energy: -20.912
flat angles C4'-P-C4' energy: -19.762
flat angles P-C4'-P energy: -8.439
tors. eta vs tors. theta energy: -25.070
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: 2, replica: 4
=====================================
Write number: 197
Temperature: 0.964286
Total energy: -325.822538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.822538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.867586 (E_RNA)
where:
Base-Base interactions energy: -231.052
where: short stacking energy: -89.169
Base-Backbone interact. energy: -1.083
local terms energy: -93.731975
where:
bonds (distance) C4'-P energy: -17.642
bonds (distance) P-C4' energy: -17.887
flat angles C4'-P-C4' energy: -18.064
flat angles P-C4'-P energy: -17.010
tors. eta vs tors. theta energy: -23.129
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: 197
Temperature: 1.028571
Total energy: -327.423036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.423036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.672911 (E_RNA)
where:
Base-Base interactions energy: -228.680
where: short stacking energy: -94.060
Base-Backbone interact. energy: -0.631
local terms energy: -98.362671
where:
bonds (distance) C4'-P energy: -15.726
bonds (distance) P-C4' energy: -21.036
flat angles C4'-P-C4' energy: -22.910
flat angles P-C4'-P energy: -16.509
tors. eta vs tors. theta energy: -22.181
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: 7
=====================================
Write number: 197
Temperature: 1.092857
Total energy: -322.452850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.452850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.588919 (E_RNA)
where:
Base-Base interactions energy: -230.307
where: short stacking energy: -96.954
Base-Backbone interact. energy: -1.088
local terms energy: -91.194129
where:
bonds (distance) C4'-P energy: -16.469
bonds (distance) P-C4' energy: -18.485
flat angles C4'-P-C4' energy: -21.051
flat angles P-C4'-P energy: -10.694
tors. eta vs tors. theta energy: -24.494
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 197
Temperature: 1.157143
Total energy: -285.241589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.241589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.272283 (E_RNA)
where:
Base-Base interactions energy: -199.518
where: short stacking energy: -77.529
Base-Backbone interact. energy: -0.342
local terms energy: -85.412207
where:
bonds (distance) C4'-P energy: -18.022
bonds (distance) P-C4' energy: -18.665
flat angles C4'-P-C4' energy: -20.476
flat angles P-C4'-P energy: -10.607
tors. eta vs tors. theta energy: -17.643
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: 197
Temperature: 1.221429
Total energy: -262.944282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.944282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.227545 (E_RNA)
where:
Base-Base interactions energy: -183.262
where: short stacking energy: -69.239
Base-Backbone interact. energy: -0.545
local terms energy: -79.420315
where:
bonds (distance) C4'-P energy: -15.554
bonds (distance) P-C4' energy: -23.169
flat angles C4'-P-C4' energy: -17.129
flat angles P-C4'-P energy: -11.888
tors. eta vs tors. theta energy: -11.679
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: 6
=====================================
Write number: 197
Temperature: 1.285714
Total energy: -224.773684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.773684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.780973 (E_RNA)
where:
Base-Base interactions energy: -154.671
where: short stacking energy: -59.006
Base-Backbone interact. energy: -2.433
local terms energy: -70.677526
where:
bonds (distance) C4'-P energy: -16.470
bonds (distance) P-C4' energy: -15.995
flat angles C4'-P-C4' energy: -14.915
flat angles P-C4'-P energy: -11.103
tors. eta vs tors. theta energy: -12.194
Dist. restrs. and SS energy: 3.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -246.222054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.222054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.357272 (E_RNA)
where:
Base-Base interactions energy: -181.475
where: short stacking energy: -71.088
Base-Backbone interact. energy: 1.114
local terms energy: -65.995915
where:
bonds (distance) C4'-P energy: -15.301
bonds (distance) P-C4' energy: -14.281
flat angles C4'-P-C4' energy: -18.431
flat angles P-C4'-P energy: -5.677
tors. eta vs tors. theta energy: -12.306
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: 1, replica: 5
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -338.231019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.231019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.275638 (E_RNA)
where:
Base-Base interactions energy: -245.934
where: short stacking energy: -99.710
Base-Backbone interact. energy: -0.235
local terms energy: -92.106881
where:
bonds (distance) C4'-P energy: -13.246
bonds (distance) P-C4' energy: -19.420
flat angles C4'-P-C4' energy: -20.123
flat angles P-C4'-P energy: -11.204
tors. eta vs tors. theta energy: -28.115
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: 198
Temperature: 0.964286
Total energy: -317.097023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.097023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.097023 (E_RNA)
where:
Base-Base interactions energy: -232.084
where: short stacking energy: -89.553
Base-Backbone interact. energy: -0.926
local terms energy: -84.087020
where:
bonds (distance) C4'-P energy: -15.009
bonds (distance) P-C4' energy: -14.122
flat angles C4'-P-C4' energy: -21.133
flat angles P-C4'-P energy: -11.070
tors. eta vs tors. theta energy: -22.754
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: 198
Temperature: 1.028571
Total energy: -312.006399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.006399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.250709 (E_RNA)
where:
Base-Base interactions energy: -217.810
where: short stacking energy: -86.802
Base-Backbone interact. energy: -0.520
local terms energy: -93.920257
where:
bonds (distance) C4'-P energy: -19.310
bonds (distance) P-C4' energy: -23.595
flat angles C4'-P-C4' energy: -17.418
flat angles P-C4'-P energy: -12.444
tors. eta vs tors. theta energy: -21.153
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 198
Temperature: 1.092857
Total energy: -317.465953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.465953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.622110 (E_RNA)
where:
Base-Base interactions energy: -224.246
where: short stacking energy: -97.418
Base-Backbone interact. energy: -0.234
local terms energy: -93.142274
where:
bonds (distance) C4'-P energy: -18.209
bonds (distance) P-C4' energy: -22.486
flat angles C4'-P-C4' energy: -21.238
flat angles P-C4'-P energy: -10.183
tors. eta vs tors. theta energy: -21.026
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: 3
=====================================
Write number: 198
Temperature: 1.157143
Total energy: -272.544281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.544281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.551342 (E_RNA)
where:
Base-Base interactions energy: -183.740
where: short stacking energy: -67.487
Base-Backbone interact. energy: -0.167
local terms energy: -88.644282
where:
bonds (distance) C4'-P energy: -17.154
bonds (distance) P-C4' energy: -18.684
flat angles C4'-P-C4' energy: -19.372
flat angles P-C4'-P energy: -14.292
tors. eta vs tors. theta energy: -19.141
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: 1
=====================================
Write number: 198
Temperature: 1.221429
Total energy: -257.856429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.856429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.151687 (E_RNA)
where:
Base-Base interactions energy: -182.489
where: short stacking energy: -64.488
Base-Backbone interact. energy: -0.072
local terms energy: -75.589897
where:
bonds (distance) C4'-P energy: -15.113
bonds (distance) P-C4' energy: -18.417
flat angles C4'-P-C4' energy: -15.736
flat angles P-C4'-P energy: -11.731
tors. eta vs tors. theta energy: -14.593
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: 7, replica: 2
=====================================
Write number: 198
Temperature: 1.285714
Total energy: -252.032581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.032581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.462047 (E_RNA)
where:
Base-Base interactions energy: -177.637
where: short stacking energy: -67.851
Base-Backbone interact. energy: -0.928
local terms energy: -73.896959
where:
bonds (distance) C4'-P energy: -15.636
bonds (distance) P-C4' energy: -18.208
flat angles C4'-P-C4' energy: -15.380
flat angles P-C4'-P energy: -9.343
tors. eta vs tors. theta energy: -15.329
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -200.487374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.487374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.683538 (E_RNA)
where:
Base-Base interactions energy: -141.884
where: short stacking energy: -49.950
Base-Backbone interact. energy: -0.171
local terms energy: -59.629173
where:
bonds (distance) C4'-P energy: -14.384
bonds (distance) P-C4' energy: -16.618
flat angles C4'-P-C4' energy: -11.822
flat angles P-C4'-P energy: -12.610
tors. eta vs tors. theta energy: -4.196
Dist. restrs. and SS energy: 1.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -338.738396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.738396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.789956 (E_RNA)
where:
Base-Base interactions energy: -237.666
where: short stacking energy: -101.011
Base-Backbone interact. energy: -1.160
local terms energy: -99.964698
where:
bonds (distance) C4'-P energy: -16.708
bonds (distance) P-C4' energy: -20.738
flat angles C4'-P-C4' energy: -20.010
flat angles P-C4'-P energy: -15.166
tors. eta vs tors. theta energy: -27.342
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: 199
Temperature: 0.964286
Total energy: -329.228360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.228360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.378406 (E_RNA)
where:
Base-Base interactions energy: -231.743
where: short stacking energy: -96.568
Base-Backbone interact. energy: -1.282
local terms energy: -96.353410
where:
bonds (distance) C4'-P energy: -16.602
bonds (distance) P-C4' energy: -22.182
flat angles C4'-P-C4' energy: -20.273
flat angles P-C4'-P energy: -11.782
tors. eta vs tors. theta energy: -25.514
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: 7
=====================================
Write number: 199
Temperature: 1.028571
Total energy: -311.190300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.190300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.393861 (E_RNA)
where:
Base-Base interactions energy: -224.407
where: short stacking energy: -88.582
Base-Backbone interact. energy: 0.585
local terms energy: -87.572520
where:
bonds (distance) C4'-P energy: -18.048
bonds (distance) P-C4' energy: -20.192
flat angles C4'-P-C4' energy: -18.632
flat angles P-C4'-P energy: -10.536
tors. eta vs tors. theta energy: -20.164
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 199
Temperature: 1.092857
Total energy: -313.560904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.560904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.625084 (E_RNA)
where:
Base-Base interactions energy: -230.759
where: short stacking energy: -95.897
Base-Backbone interact. energy: 1.130
local terms energy: -83.995995
where:
bonds (distance) C4'-P energy: -10.457
bonds (distance) P-C4' energy: -18.228
flat angles C4'-P-C4' energy: -20.225
flat angles P-C4'-P energy: -12.891
tors. eta vs tors. theta energy: -22.195
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: 3
=====================================
Write number: 199
Temperature: 1.157143
Total energy: -281.513419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.513419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.768714 (E_RNA)
where:
Base-Base interactions energy: -199.373
where: short stacking energy: -76.929
Base-Backbone interact. energy: -0.363
local terms energy: -82.033093
where:
bonds (distance) C4'-P energy: -14.604
bonds (distance) P-C4' energy: -18.489
flat angles C4'-P-C4' energy: -18.621
flat angles P-C4'-P energy: -12.745
tors. eta vs tors. theta energy: -17.573
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: 6, replica: 2
=====================================
Write number: 199
Temperature: 1.221429
Total energy: -251.676716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.676716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.847155 (E_RNA)
where:
Base-Base interactions energy: -179.263
where: short stacking energy: -65.277
Base-Backbone interact. energy: -1.214
local terms energy: -71.370090
where:
bonds (distance) C4'-P energy: -12.410
bonds (distance) P-C4' energy: -18.639
flat angles C4'-P-C4' energy: -15.740
flat angles P-C4'-P energy: -12.413
tors. eta vs tors. theta energy: -12.169
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: 7, replica: 1
=====================================
Write number: 199
Temperature: 1.285714
Total energy: -246.168131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.168131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.606135 (E_RNA)
where:
Base-Base interactions energy: -190.029
where: short stacking energy: -71.400
Base-Backbone interact. energy: 1.666
local terms energy: -58.243495
where:
bonds (distance) C4'-P energy: -11.090
bonds (distance) P-C4' energy: -12.221
flat angles C4'-P-C4' energy: -12.447
flat angles P-C4'-P energy: -7.317
tors. eta vs tors. theta energy: -15.169
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 199
Temperature: 1.350000
Total energy: -214.698032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.698032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.566179 (E_RNA)
where:
Base-Base interactions energy: -148.677
where: short stacking energy: -51.063
Base-Backbone interact. energy: -1.514
local terms energy: -70.375571
where:
bonds (distance) C4'-P energy: -15.091
bonds (distance) P-C4' energy: -22.655
flat angles C4'-P-C4' energy: -15.494
flat angles P-C4'-P energy: -11.746
tors. eta vs tors. theta energy: -5.390
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: 1, replica: 5
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -337.681728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.681728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.702952 (E_RNA)
where:
Base-Base interactions energy: -234.760
where: short stacking energy: -96.490
Base-Backbone interact. energy: -1.827
local terms energy: -101.115913
where:
bonds (distance) C4'-P energy: -19.372
bonds (distance) P-C4' energy: -22.560
flat angles C4'-P-C4' energy: -18.368
flat angles P-C4'-P energy: -15.482
tors. eta vs tors. theta energy: -25.334
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: 4
=====================================
Write number: 200
Temperature: 0.964286
Total energy: -321.707630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.707630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.756506 (E_RNA)
where:
Base-Base interactions energy: -236.565
where: short stacking energy: -87.628
Base-Backbone interact. energy: 0.762
local terms energy: -85.953407
where:
bonds (distance) C4'-P energy: -19.686
bonds (distance) P-C4' energy: -14.146
flat angles C4'-P-C4' energy: -18.688
flat angles P-C4'-P energy: -15.772
tors. eta vs tors. theta energy: -17.661
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: 8
=====================================
Write number: 200
Temperature: 1.028571
Total energy: -318.068628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.068628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.351483 (E_RNA)
where:
Base-Base interactions energy: -229.743
where: short stacking energy: -92.962
Base-Backbone interact. energy: 0.283
local terms energy: -88.890881
where:
bonds (distance) C4'-P energy: -19.327
bonds (distance) P-C4' energy: -18.323
flat angles C4'-P-C4' energy: -18.185
flat angles P-C4'-P energy: -13.201
tors. eta vs tors. theta energy: -19.855
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 200
Temperature: 1.092857
Total energy: -314.116709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.116709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.211912 (E_RNA)
where:
Base-Base interactions energy: -234.239
where: short stacking energy: -87.371
Base-Backbone interact. energy: -0.863
local terms energy: -79.109750
where:
bonds (distance) C4'-P energy: -13.194
bonds (distance) P-C4' energy: -13.095
flat angles C4'-P-C4' energy: -15.793
flat angles P-C4'-P energy: -12.284
tors. eta vs tors. theta energy: -24.744
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: 3
=====================================
Write number: 200
Temperature: 1.157143
Total energy: -266.992782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.992782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.333905 (E_RNA)
where:
Base-Base interactions energy: -185.510
where: short stacking energy: -78.847
Base-Backbone interact. energy: 0.628
local terms energy: -82.452484
where:
bonds (distance) C4'-P energy: -9.567
bonds (distance) P-C4' energy: -23.465
flat angles C4'-P-C4' energy: -20.337
flat angles P-C4'-P energy: -10.885
tors. eta vs tors. theta energy: -18.198
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: 6, replica: 2
=====================================
Write number: 200
Temperature: 1.221429
Total energy: -255.788026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.788026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.914065 (E_RNA)
where:
Base-Base interactions energy: -180.828
where: short stacking energy: -68.140
Base-Backbone interact. energy: 1.157
local terms energy: -76.243129
where:
bonds (distance) C4'-P energy: -14.967
bonds (distance) P-C4' energy: -17.171
flat angles C4'-P-C4' energy: -19.778
flat angles P-C4'-P energy: -11.100
tors. eta vs tors. theta energy: -13.228
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: 7, replica: 1
=====================================
Write number: 200
Temperature: 1.285714
Total energy: -271.479725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.479725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.667663 (E_RNA)
where:
Base-Base interactions energy: -198.473
where: short stacking energy: -77.995
Base-Backbone interact. energy: 4.797
local terms energy: -77.991606
where:
bonds (distance) C4'-P energy: -17.664
bonds (distance) P-C4' energy: -17.042
flat angles C4'-P-C4' energy: -16.298
flat angles P-C4'-P energy: -9.373
tors. eta vs tors. theta energy: -17.615
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: 6
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -218.793334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.793334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.581813 (E_RNA)
where:
Base-Base interactions energy: -155.340
where: short stacking energy: -57.210
Base-Backbone interact. energy: -0.275
local terms energy: -70.966015
where:
bonds (distance) C4'-P energy: -12.660
bonds (distance) P-C4' energy: -19.761
flat angles C4'-P-C4' energy: -15.368
flat angles P-C4'-P energy: -10.546
tors. eta vs tors. theta energy: -12.632
Dist. restrs. and SS energy: 7.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 201
Temperature: 0.900000
Total energy: -332.139461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.139461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.195037 (E_RNA)
where:
Base-Base interactions energy: -235.657
where: short stacking energy: -91.685
Base-Backbone interact. energy: -0.555
local terms energy: -95.982356
where:
bonds (distance) C4'-P energy: -17.733
bonds (distance) P-C4' energy: -19.979
flat angles C4'-P-C4' energy: -21.359
flat angles P-C4'-P energy: -12.691
tors. eta vs tors. theta energy: -24.221
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: 201
Temperature: 0.964286
Total energy: -334.574580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.574580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.684559 (E_RNA)
where:
Base-Base interactions energy: -236.094
where: short stacking energy: -96.573
Base-Backbone interact. energy: -0.402
local terms energy: -98.188655
where:
bonds (distance) C4'-P energy: -13.970
bonds (distance) P-C4' energy: -22.651
flat angles C4'-P-C4' energy: -21.081
flat angles P-C4'-P energy: -16.202
tors. eta vs tors. theta energy: -24.285
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: 4
=====================================
Write number: 201
Temperature: 1.028571
Total energy: -316.962173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.962173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.962173 (E_RNA)
where:
Base-Base interactions energy: -230.693
where: short stacking energy: -80.220
Base-Backbone interact. energy: 1.391
local terms energy: -87.660627
where:
bonds (distance) C4'-P energy: -19.338
bonds (distance) P-C4' energy: -14.834
flat angles C4'-P-C4' energy: -19.089
flat angles P-C4'-P energy: -13.572
tors. eta vs tors. theta energy: -20.827
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: 3
=====================================
Write number: 201
Temperature: 1.092857
Total energy: -296.013779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.013779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.098818 (E_RNA)
where:
Base-Base interactions energy: -206.135
where: short stacking energy: -75.642
Base-Backbone interact. energy: 0.477
local terms energy: -90.441192
where:
bonds (distance) C4'-P energy: -18.721
bonds (distance) P-C4' energy: -21.747
flat angles C4'-P-C4' energy: -19.151
flat angles P-C4'-P energy: -12.015
tors. eta vs tors. theta energy: -18.809
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: 201
Temperature: 1.157143
Total energy: -312.286899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.286899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.413237 (E_RNA)
where:
Base-Base interactions energy: -226.624
where: short stacking energy: -88.923
Base-Backbone interact. energy: -0.382
local terms energy: -85.406638
where:
bonds (distance) C4'-P energy: -10.665
bonds (distance) P-C4' energy: -19.446
flat angles C4'-P-C4' energy: -19.039
flat angles P-C4'-P energy: -14.085
tors. eta vs tors. theta energy: -22.171
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: 6, replica: 1
=====================================
Write number: 201
Temperature: 1.221429
Total energy: -254.670152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.670152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.805323 (E_RNA)
where:
Base-Base interactions energy: -184.906
where: short stacking energy: -73.221
Base-Backbone interact. energy: -0.448
local terms energy: -69.451374
where:
bonds (distance) C4'-P energy: -12.463
bonds (distance) P-C4' energy: -15.197
flat angles C4'-P-C4' energy: -14.310
flat angles P-C4'-P energy: -8.739
tors. eta vs tors. theta energy: -18.742
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: 2
=====================================
Write number: 201
Temperature: 1.285714
Total energy: -252.175035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.175035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.507103 (E_RNA)
where:
Base-Base interactions energy: -178.707
where: short stacking energy: -74.910
Base-Backbone interact. energy: -0.442
local terms energy: -73.357789
where:
bonds (distance) C4'-P energy: -19.992
bonds (distance) P-C4' energy: -11.766
flat angles C4'-P-C4' energy: -21.892
flat angles P-C4'-P energy: -6.834
tors. eta vs tors. theta energy: -12.874
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 201
Temperature: 1.350000
Total energy: -207.314884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.314884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.243164 (E_RNA)
where:
Base-Base interactions energy: -148.622
where: short stacking energy: -46.877
Base-Backbone interact. energy: -0.540
local terms energy: -59.081343
where:
bonds (distance) C4'-P energy: -10.997
bonds (distance) P-C4' energy: -15.818
flat angles C4'-P-C4' energy: -13.953
flat angles P-C4'-P energy: -6.498
tors. eta vs tors. theta energy: -11.815
Dist. restrs. and SS energy: 0.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -335.867684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.867684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.997739 (E_RNA)
where:
Base-Base interactions energy: -233.861
where: short stacking energy: -89.828
Base-Backbone interact. energy: -0.815
local terms energy: -101.321651
where:
bonds (distance) C4'-P energy: -19.268
bonds (distance) P-C4' energy: -23.247
flat angles C4'-P-C4' energy: -19.616
flat angles P-C4'-P energy: -14.403
tors. eta vs tors. theta energy: -24.788
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: 202
Temperature: 0.964286
Total energy: -334.405752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.405752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.421968 (E_RNA)
where:
Base-Base interactions energy: -240.570
where: short stacking energy: -101.990
Base-Backbone interact. energy: -1.055
local terms energy: -92.797225
where:
bonds (distance) C4'-P energy: -17.861
bonds (distance) P-C4' energy: -16.972
flat angles C4'-P-C4' energy: -23.133
flat angles P-C4'-P energy: -12.305
tors. eta vs tors. theta energy: -22.526
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: 202
Temperature: 1.028571
Total energy: -308.528134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.528134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.608338 (E_RNA)
where:
Base-Base interactions energy: -218.296
where: short stacking energy: -86.886
Base-Backbone interact. energy: 1.674
local terms energy: -91.985746
where:
bonds (distance) C4'-P energy: -19.172
bonds (distance) P-C4' energy: -19.320
flat angles C4'-P-C4' energy: -17.425
flat angles P-C4'-P energy: -15.571
tors. eta vs tors. theta energy: -20.497
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: 3
=====================================
Write number: 202
Temperature: 1.092857
Total energy: -255.958039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.958039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.554657 (E_RNA)
where:
Base-Base interactions energy: -184.476
where: short stacking energy: -72.358
Base-Backbone interact. energy: -0.123
local terms energy: -74.955860
where:
bonds (distance) C4'-P energy: -17.025
bonds (distance) P-C4' energy: -17.105
flat angles C4'-P-C4' energy: -19.342
flat angles P-C4'-P energy: -9.122
tors. eta vs tors. theta energy: -12.362
Dist. restrs. and SS energy: 3.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 202
Temperature: 1.157143
Total energy: -288.253442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.253442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.270929 (E_RNA)
where:
Base-Base interactions energy: -209.875
where: short stacking energy: -79.844
Base-Backbone interact. energy: -1.377
local terms energy: -77.018793
where:
bonds (distance) C4'-P energy: -15.257
bonds (distance) P-C4' energy: -14.360
flat angles C4'-P-C4' energy: -22.261
flat angles P-C4'-P energy: -5.579
tors. eta vs tors. theta energy: -19.562
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: 6, replica: 7
=====================================
Write number: 202
Temperature: 1.221429
Total energy: -287.294848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.294848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.365466 (E_RNA)
where:
Base-Base interactions energy: -216.358
where: short stacking energy: -81.720
Base-Backbone interact. energy: -0.104
local terms energy: -70.903244
where:
bonds (distance) C4'-P energy: -12.890
bonds (distance) P-C4' energy: -18.556
flat angles C4'-P-C4' energy: -12.638
flat angles P-C4'-P energy: -6.780
tors. eta vs tors. theta energy: -20.039
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: 7, replica: 2
=====================================
Write number: 202
Temperature: 1.285714
Total energy: -250.739240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.739240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.993166 (E_RNA)
where:
Base-Base interactions energy: -174.106
where: short stacking energy: -62.667
Base-Backbone interact. energy: -0.465
local terms energy: -76.422055
where:
bonds (distance) C4'-P energy: -16.209
bonds (distance) P-C4' energy: -17.227
flat angles C4'-P-C4' energy: -18.999
flat angles P-C4'-P energy: -9.781
tors. eta vs tors. theta energy: -14.206
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 202
Temperature: 1.350000
Total energy: -187.309589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.309589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.025624 (E_RNA)
where:
Base-Base interactions energy: -117.433
where: short stacking energy: -56.796
Base-Backbone interact. energy: -0.974
local terms energy: -77.619139
where:
bonds (distance) C4'-P energy: -17.604
bonds (distance) P-C4' energy: -17.792
flat angles C4'-P-C4' energy: -18.257
flat angles P-C4'-P energy: -9.951
tors. eta vs tors. theta energy: -14.015
Dist. restrs. and SS energy: 8.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 203
Temperature: 0.900000
Total energy: -335.602393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.602393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.631362 (E_RNA)
where:
Base-Base interactions energy: -236.572
where: short stacking energy: -95.405
Base-Backbone interact. energy: -0.745
local terms energy: -98.313493
where:
bonds (distance) C4'-P energy: -17.282
bonds (distance) P-C4' energy: -21.806
flat angles C4'-P-C4' energy: -22.217
flat angles P-C4'-P energy: -12.877
tors. eta vs tors. theta energy: -24.131
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: 8
=====================================
Write number: 203
Temperature: 0.964286
Total energy: -344.000667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.000667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.000667 (E_RNA)
where:
Base-Base interactions energy: -235.123
where: short stacking energy: -94.080
Base-Backbone interact. energy: -0.715
local terms energy: -108.161999
where:
bonds (distance) C4'-P energy: -23.594
bonds (distance) P-C4' energy: -21.603
flat angles C4'-P-C4' energy: -20.000
flat angles P-C4'-P energy: -18.373
tors. eta vs tors. theta energy: -24.592
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: 203
Temperature: 1.028571
Total energy: -303.295660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.295660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.634417 (E_RNA)
where:
Base-Base interactions energy: -213.594
where: short stacking energy: -86.863
Base-Backbone interact. energy: -0.166
local terms energy: -89.874196
where:
bonds (distance) C4'-P energy: -20.163
bonds (distance) P-C4' energy: -12.110
flat angles C4'-P-C4' energy: -20.611
flat angles P-C4'-P energy: -16.342
tors. eta vs tors. theta energy: -20.649
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: 4, replica: 1
=====================================
Write number: 203
Temperature: 1.092857
Total energy: -292.944898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.944898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.033769 (E_RNA)
where:
Base-Base interactions energy: -212.834
where: short stacking energy: -87.181
Base-Backbone interact. energy: 1.230
local terms energy: -81.430292
where:
bonds (distance) C4'-P energy: -18.855
bonds (distance) P-C4' energy: -16.272
flat angles C4'-P-C4' energy: -12.573
flat angles P-C4'-P energy: -15.203
tors. eta vs tors. theta energy: -18.527
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: 3
=====================================
Write number: 203
Temperature: 1.157143
Total energy: -280.075916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.075916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.183426 (E_RNA)
where:
Base-Base interactions energy: -205.908
where: short stacking energy: -73.364
Base-Backbone interact. energy: 0.782
local terms energy: -75.056895
where:
bonds (distance) C4'-P energy: -17.861
bonds (distance) P-C4' energy: -17.646
flat angles C4'-P-C4' energy: -18.133
flat angles P-C4'-P energy: -4.684
tors. eta vs tors. theta energy: -16.733
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: 7
=====================================
Write number: 203
Temperature: 1.221429
Total energy: -291.108453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.108453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.293610 (E_RNA)
where:
Base-Base interactions energy: -210.980
where: short stacking energy: -82.546
Base-Backbone interact. energy: 0.976
local terms energy: -81.288657
where:
bonds (distance) C4'-P energy: -9.648
bonds (distance) P-C4' energy: -17.819
flat angles C4'-P-C4' energy: -19.912
flat angles P-C4'-P energy: -9.035
tors. eta vs tors. theta energy: -24.875
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: 7, replica: 2
=====================================
Write number: 203
Temperature: 1.285714
Total energy: -241.132286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.132286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.370249 (E_RNA)
where:
Base-Base interactions energy: -174.444
where: short stacking energy: -60.037
Base-Backbone interact. energy: -0.539
local terms energy: -66.387356
where:
bonds (distance) C4'-P energy: -13.356
bonds (distance) P-C4' energy: -18.908
flat angles C4'-P-C4' energy: -15.651
flat angles P-C4'-P energy: -5.946
tors. eta vs tors. theta energy: -12.526
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: 8, replica: 6
=====================================
Write number: 203
Temperature: 1.350000
Total energy: -182.465785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.465785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.046171 (E_RNA)
where:
Base-Base interactions energy: -119.907
where: short stacking energy: -54.143
Base-Backbone interact. energy: -0.362
local terms energy: -67.777181
where:
bonds (distance) C4'-P energy: -16.709
bonds (distance) P-C4' energy: -19.207
flat angles C4'-P-C4' energy: -12.740
flat angles P-C4'-P energy: -11.429
tors. eta vs tors. theta energy: -7.691
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: 1, replica: 8
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -338.263450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.263450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.395518 (E_RNA)
where:
Base-Base interactions energy: -239.804
where: short stacking energy: -96.777
Base-Backbone interact. energy: -1.001
local terms energy: -97.589698
where:
bonds (distance) C4'-P energy: -15.782
bonds (distance) P-C4' energy: -22.066
flat angles C4'-P-C4' energy: -19.226
flat angles P-C4'-P energy: -17.595
tors. eta vs tors. theta energy: -22.921
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: 5
=====================================
Write number: 204
Temperature: 0.964286
Total energy: -321.843921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.843921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.055737 (E_RNA)
where:
Base-Base interactions energy: -228.195
where: short stacking energy: -92.826
Base-Backbone interact. energy: -0.372
local terms energy: -93.489102
where:
bonds (distance) C4'-P energy: -13.822
bonds (distance) P-C4' energy: -19.772
flat angles C4'-P-C4' energy: -21.705
flat angles P-C4'-P energy: -13.341
tors. eta vs tors. theta energy: -24.849
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 204
Temperature: 1.028571
Total energy: -305.218494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.218494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.356861 (E_RNA)
where:
Base-Base interactions energy: -217.636
where: short stacking energy: -78.468
Base-Backbone interact. energy: 1.243
local terms energy: -88.963633
where:
bonds (distance) C4'-P energy: -15.016
bonds (distance) P-C4' energy: -21.157
flat angles C4'-P-C4' energy: -17.655
flat angles P-C4'-P energy: -15.966
tors. eta vs tors. theta energy: -19.169
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: 1
=====================================
Write number: 204
Temperature: 1.092857
Total energy: -294.023576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.023576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.023576 (E_RNA)
where:
Base-Base interactions energy: -210.358
where: short stacking energy: -72.142
Base-Backbone interact. energy: -0.604
local terms energy: -83.061827
where:
bonds (distance) C4'-P energy: -17.117
bonds (distance) P-C4' energy: -16.035
flat angles C4'-P-C4' energy: -21.813
flat angles P-C4'-P energy: -11.266
tors. eta vs tors. theta energy: -16.830
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: 204
Temperature: 1.157143
Total energy: -316.983720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.983720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.151421 (E_RNA)
where:
Base-Base interactions energy: -217.708
where: short stacking energy: -87.060
Base-Backbone interact. energy: 0.414
local terms energy: -99.857458
where:
bonds (distance) C4'-P energy: -16.896
bonds (distance) P-C4' energy: -23.526
flat angles C4'-P-C4' energy: -20.049
flat angles P-C4'-P energy: -15.820
tors. eta vs tors. theta energy: -23.566
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: 3
=====================================
Write number: 204
Temperature: 1.221429
Total energy: -264.461457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.461457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.784835 (E_RNA)
where:
Base-Base interactions energy: -187.012
where: short stacking energy: -69.025
Base-Backbone interact. energy: -1.338
local terms energy: -76.434384
where:
bonds (distance) C4'-P energy: -17.144
bonds (distance) P-C4' energy: -13.779
flat angles C4'-P-C4' energy: -18.870
flat angles P-C4'-P energy: -12.048
tors. eta vs tors. theta energy: -14.594
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: 7, replica: 2
=====================================
Write number: 204
Temperature: 1.285714
Total energy: -245.852599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.852599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.911265 (E_RNA)
where:
Base-Base interactions energy: -172.597
where: short stacking energy: -62.042
Base-Backbone interact. energy: -0.517
local terms energy: -72.797453
where:
bonds (distance) C4'-P energy: -20.274
bonds (distance) P-C4' energy: -14.339
flat angles C4'-P-C4' energy: -13.722
flat angles P-C4'-P energy: -13.142
tors. eta vs tors. theta energy: -11.320
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: 8, replica: 6
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -166.863617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.863617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.372425 (E_RNA)
where:
Base-Base interactions energy: -114.681
where: short stacking energy: -49.934
Base-Backbone interact. energy: -0.289
local terms energy: -54.402500
where:
bonds (distance) C4'-P energy: -15.328
bonds (distance) P-C4' energy: -18.309
flat angles C4'-P-C4' energy: -8.040
flat angles P-C4'-P energy: -5.296
tors. eta vs tors. theta energy: -7.430
Dist. restrs. and SS energy: 2.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -344.326174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.326174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.443787 (E_RNA)
where:
Base-Base interactions energy: -249.677
where: short stacking energy: -100.649
Base-Backbone interact. energy: -0.773
local terms energy: -93.993617
where:
bonds (distance) C4'-P energy: -16.860
bonds (distance) P-C4' energy: -19.398
flat angles C4'-P-C4' energy: -21.608
flat angles P-C4'-P energy: -13.927
tors. eta vs tors. theta energy: -22.202
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: 4
=====================================
Write number: 205
Temperature: 0.964286
Total energy: -313.883891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.883891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.897043 (E_RNA)
where:
Base-Base interactions energy: -226.860
where: short stacking energy: -76.610
Base-Backbone interact. energy: -0.363
local terms energy: -86.673655
where:
bonds (distance) C4'-P energy: -20.737
bonds (distance) P-C4' energy: -18.117
flat angles C4'-P-C4' energy: -16.372
flat angles P-C4'-P energy: -12.126
tors. eta vs tors. theta energy: -19.321
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: 205
Temperature: 1.028571
Total energy: -308.500155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.500155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.859998 (E_RNA)
where:
Base-Base interactions energy: -218.786
where: short stacking energy: -89.848
Base-Backbone interact. energy: -0.264
local terms energy: -89.809521
where:
bonds (distance) C4'-P energy: -13.116
bonds (distance) P-C4' energy: -22.163
flat angles C4'-P-C4' energy: -13.085
flat angles P-C4'-P energy: -16.983
tors. eta vs tors. theta energy: -24.462
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 205
Temperature: 1.092857
Total energy: -310.255325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.255325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.544487 (E_RNA)
where:
Base-Base interactions energy: -223.859
where: short stacking energy: -85.253
Base-Backbone interact. energy: -0.388
local terms energy: -86.297230
where:
bonds (distance) C4'-P energy: -16.078
bonds (distance) P-C4' energy: -15.822
flat angles C4'-P-C4' energy: -20.629
flat angles P-C4'-P energy: -12.668
tors. eta vs tors. theta energy: -21.100
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 205
Temperature: 1.157143
Total energy: -277.494997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.494997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.627979 (E_RNA)
where:
Base-Base interactions energy: -204.239
where: short stacking energy: -78.913
Base-Backbone interact. energy: -0.848
local terms energy: -72.540723
where:
bonds (distance) C4'-P energy: -14.048
bonds (distance) P-C4' energy: -11.271
flat angles C4'-P-C4' energy: -21.260
flat angles P-C4'-P energy: -7.484
tors. eta vs tors. theta energy: -18.477
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: 6, replica: 3
=====================================
Write number: 205
Temperature: 1.221429
Total energy: -269.959629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.959629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.072654 (E_RNA)
where:
Base-Base interactions energy: -203.216
where: short stacking energy: -76.604
Base-Backbone interact. energy: -1.153
local terms energy: -65.703954
where:
bonds (distance) C4'-P energy: -11.618
bonds (distance) P-C4' energy: -15.784
flat angles C4'-P-C4' energy: -14.186
flat angles P-C4'-P energy: -12.909
tors. eta vs tors. theta energy: -11.207
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: 2
=====================================
Write number: 205
Temperature: 1.285714
Total energy: -244.657812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.657812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.823842 (E_RNA)
where:
Base-Base interactions energy: -166.445
where: short stacking energy: -64.195
Base-Backbone interact. energy: -0.450
local terms energy: -77.928459
where:
bonds (distance) C4'-P energy: -14.714
bonds (distance) P-C4' energy: -16.865
flat angles C4'-P-C4' energy: -17.985
flat angles P-C4'-P energy: -15.174
tors. eta vs tors. theta energy: -13.191
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: 8, replica: 6
=====================================
Write number: 205
Temperature: 1.350000
Total energy: -173.962420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.962420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.306724 (E_RNA)
where:
Base-Base interactions energy: -118.024
where: short stacking energy: -43.903
Base-Backbone interact. energy: 0.491
local terms energy: -61.773618
where:
bonds (distance) C4'-P energy: -19.890
bonds (distance) P-C4' energy: -16.533
flat angles C4'-P-C4' energy: -10.382
flat angles P-C4'-P energy: -9.667
tors. eta vs tors. theta energy: -5.302
Dist. restrs. and SS energy: 5.344 (S_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: 206
Temperature: 0.900000
Total energy: -314.181265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.181265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.307811 (E_RNA)
where:
Base-Base interactions energy: -230.168
where: short stacking energy: -86.155
Base-Backbone interact. energy: -0.344
local terms energy: -83.795583
where:
bonds (distance) C4'-P energy: -21.854
bonds (distance) P-C4' energy: -15.326
flat angles C4'-P-C4' energy: -16.191
flat angles P-C4'-P energy: -9.212
tors. eta vs tors. theta energy: -21.212
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: 8
=====================================
Write number: 206
Temperature: 0.964286
Total energy: -332.064636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.064636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.192811 (E_RNA)
where:
Base-Base interactions energy: -237.556
where: short stacking energy: -93.668
Base-Backbone interact. energy: -1.326
local terms energy: -93.310636
where:
bonds (distance) C4'-P energy: -20.282
bonds (distance) P-C4' energy: -19.572
flat angles C4'-P-C4' energy: -17.497
flat angles P-C4'-P energy: -13.313
tors. eta vs tors. theta energy: -22.646
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 206
Temperature: 1.028571
Total energy: -312.151619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.151619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.330080 (E_RNA)
where:
Base-Base interactions energy: -215.490
where: short stacking energy: -92.703
Base-Backbone interact. energy: 2.334
local terms energy: -99.174526
where:
bonds (distance) C4'-P energy: -15.924
bonds (distance) P-C4' energy: -21.911
flat angles C4'-P-C4' energy: -21.862
flat angles P-C4'-P energy: -15.055
tors. eta vs tors. theta energy: -24.423
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: 4, replica: 5
=====================================
Write number: 206
Temperature: 1.092857
Total energy: -313.190379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.190379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.194703 (E_RNA)
where:
Base-Base interactions energy: -228.957
where: short stacking energy: -85.163
Base-Backbone interact. energy: -0.322
local terms energy: -83.915888
where:
bonds (distance) C4'-P energy: -18.263
bonds (distance) P-C4' energy: -11.468
flat angles C4'-P-C4' energy: -22.534
flat angles P-C4'-P energy: -9.682
tors. eta vs tors. theta energy: -21.968
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: 3
=====================================
Write number: 206
Temperature: 1.157143
Total energy: -270.403729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.403729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.218664 (E_RNA)
where:
Base-Base interactions energy: -183.205
where: short stacking energy: -74.354
Base-Backbone interact. energy: -0.386
local terms energy: -87.627773
where:
bonds (distance) C4'-P energy: -18.859
bonds (distance) P-C4' energy: -19.828
flat angles C4'-P-C4' energy: -18.182
flat angles P-C4'-P energy: -9.727
tors. eta vs tors. theta energy: -21.032
Dist. restrs. and SS energy: 0.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 206
Temperature: 1.221429
Total energy: -271.310383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.310383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.656510 (E_RNA)
where:
Base-Base interactions energy: -190.068
where: short stacking energy: -76.400
Base-Backbone interact. energy: 1.012
local terms energy: -82.600652
where:
bonds (distance) C4'-P energy: -12.716
bonds (distance) P-C4' energy: -19.055
flat angles C4'-P-C4' energy: -16.181
flat angles P-C4'-P energy: -13.635
tors. eta vs tors. theta energy: -21.014
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: 6
=====================================
Write number: 206
Temperature: 1.285714
Total energy: -190.458280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.458280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.876221 (E_RNA)
where:
Base-Base interactions energy: -132.610
where: short stacking energy: -52.991
Base-Backbone interact. energy: 0.460
local terms energy: -64.726120
where:
bonds (distance) C4'-P energy: -14.618
bonds (distance) P-C4' energy: -20.207
flat angles C4'-P-C4' energy: -11.281
flat angles P-C4'-P energy: -11.306
tors. eta vs tors. theta energy: -7.314
Dist. restrs. and SS energy: 6.418 (S_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: -230.949135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.949135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.377803 (E_RNA)
where:
Base-Base interactions energy: -157.960
where: short stacking energy: -57.078
Base-Backbone interact. energy: -0.340
local terms energy: -73.078366
where:
bonds (distance) C4'-P energy: -22.091
bonds (distance) P-C4' energy: -14.795
flat angles C4'-P-C4' energy: -16.232
flat angles P-C4'-P energy: -9.277
tors. eta vs tors. theta energy: -10.683
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -324.840528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.840528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.840528 (E_RNA)
where:
Base-Base interactions energy: -224.788
where: short stacking energy: -90.592
Base-Backbone interact. energy: -0.253
local terms energy: -99.799718
where:
bonds (distance) C4'-P energy: -19.898
bonds (distance) P-C4' energy: -17.133
flat angles C4'-P-C4' energy: -21.130
flat angles P-C4'-P energy: -16.372
tors. eta vs tors. theta energy: -25.266
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: 207
Temperature: 0.964286
Total energy: -334.683526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.683526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.808802 (E_RNA)
where:
Base-Base interactions energy: -250.215
where: short stacking energy: -100.842
Base-Backbone interact. energy: -0.229
local terms energy: -84.364512
where:
bonds (distance) C4'-P energy: -20.008
bonds (distance) P-C4' energy: -11.492
flat angles C4'-P-C4' energy: -20.776
flat angles P-C4'-P energy: -12.477
tors. eta vs tors. theta energy: -19.611
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: 3, replica: 7
=====================================
Write number: 207
Temperature: 1.028571
Total energy: -310.856703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.856703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.995184 (E_RNA)
where:
Base-Base interactions energy: -221.132
where: short stacking energy: -85.016
Base-Backbone interact. energy: 1.116
local terms energy: -90.979512
where:
bonds (distance) C4'-P energy: -14.010
bonds (distance) P-C4' energy: -17.673
flat angles C4'-P-C4' energy: -23.150
flat angles P-C4'-P energy: -13.833
tors. eta vs tors. theta energy: -22.314
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: 5
=====================================
Write number: 207
Temperature: 1.092857
Total energy: -312.546645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.546645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.759390 (E_RNA)
where:
Base-Base interactions energy: -234.550
where: short stacking energy: -93.288
Base-Backbone interact. energy: -0.776
local terms energy: -77.433005
where:
bonds (distance) C4'-P energy: -13.587
bonds (distance) P-C4' energy: -17.905
flat angles C4'-P-C4' energy: -17.634
flat angles P-C4'-P energy: -6.699
tors. eta vs tors. theta energy: -21.608
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: 3
=====================================
Write number: 207
Temperature: 1.157143
Total energy: -259.913569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.913569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.379041 (E_RNA)
where:
Base-Base interactions energy: -178.568
where: short stacking energy: -71.799
Base-Backbone interact. energy: -0.530
local terms energy: -81.280637
where:
bonds (distance) C4'-P energy: -18.904
bonds (distance) P-C4' energy: -14.667
flat angles C4'-P-C4' energy: -19.710
flat angles P-C4'-P energy: -10.202
tors. eta vs tors. theta energy: -17.798
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 207
Temperature: 1.221429
Total energy: -280.145353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.145353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.702745 (E_RNA)
where:
Base-Base interactions energy: -202.205
where: short stacking energy: -82.687
Base-Backbone interact. energy: -0.395
local terms energy: -78.103163
where:
bonds (distance) C4'-P energy: -12.860
bonds (distance) P-C4' energy: -9.382
flat angles C4'-P-C4' energy: -18.779
flat angles P-C4'-P energy: -16.281
tors. eta vs tors. theta energy: -20.800
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 207
Temperature: 1.285714
Total energy: -199.753320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.753320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.052960 (E_RNA)
where:
Base-Base interactions energy: -135.710
where: short stacking energy: -59.018
Base-Backbone interact. energy: -0.368
local terms energy: -68.975011
where:
bonds (distance) C4'-P energy: -15.551
bonds (distance) P-C4' energy: -15.555
flat angles C4'-P-C4' energy: -14.616
flat angles P-C4'-P energy: -12.819
tors. eta vs tors. theta energy: -10.433
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: 8, replica: 2
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -229.610257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.610257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.674373 (E_RNA)
where:
Base-Base interactions energy: -171.442
where: short stacking energy: -64.212
Base-Backbone interact. energy: -0.668
local terms energy: -57.564727
where:
bonds (distance) C4'-P energy: -10.434
bonds (distance) P-C4' energy: -12.556
flat angles C4'-P-C4' energy: -17.208
flat angles P-C4'-P energy: -8.577
tors. eta vs tors. theta energy: -8.789
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: 1, replica: 8
=====================================
Write number: 208
Temperature: 0.900000
Total energy: -342.749459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.749459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.837777 (E_RNA)
where:
Base-Base interactions energy: -251.395
where: short stacking energy: -100.322
Base-Backbone interact. energy: 0.640
local terms energy: -92.082685
where:
bonds (distance) C4'-P energy: -17.377
bonds (distance) P-C4' energy: -20.642
flat angles C4'-P-C4' energy: -17.698
flat angles P-C4'-P energy: -14.918
tors. eta vs tors. theta energy: -21.448
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: 4
=====================================
Write number: 208
Temperature: 0.964286
Total energy: -319.249643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.249643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.535590 (E_RNA)
where:
Base-Base interactions energy: -221.062
where: short stacking energy: -92.308
Base-Backbone interact. energy: -0.854
local terms energy: -97.619700
where:
bonds (distance) C4'-P energy: -16.077
bonds (distance) P-C4' energy: -22.771
flat angles C4'-P-C4' energy: -19.371
flat angles P-C4'-P energy: -15.533
tors. eta vs tors. theta energy: -23.868
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 208
Temperature: 1.028571
Total energy: -322.903952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.903952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.210889 (E_RNA)
where:
Base-Base interactions energy: -225.309
where: short stacking energy: -90.612
Base-Backbone interact. energy: 1.197
local terms energy: -99.098932
where:
bonds (distance) C4'-P energy: -19.347
bonds (distance) P-C4' energy: -23.747
flat angles C4'-P-C4' energy: -17.067
flat angles P-C4'-P energy: -11.547
tors. eta vs tors. theta energy: -27.391
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: 4, replica: 7
=====================================
Write number: 208
Temperature: 1.092857
Total energy: -302.699321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.699321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.806013 (E_RNA)
where:
Base-Base interactions energy: -210.919
where: short stacking energy: -73.570
Base-Backbone interact. energy: -0.286
local terms energy: -91.601376
where:
bonds (distance) C4'-P energy: -19.409
bonds (distance) P-C4' energy: -20.123
flat angles C4'-P-C4' energy: -22.935
flat angles P-C4'-P energy: -10.228
tors. eta vs tors. theta energy: -18.906
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: 1
=====================================
Write number: 208
Temperature: 1.157143
Total energy: -294.508708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.508708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.105857 (E_RNA)
where:
Base-Base interactions energy: -207.825
where: short stacking energy: -72.865
Base-Backbone interact. energy: -0.580
local terms energy: -86.700457
where:
bonds (distance) C4'-P energy: -19.362
bonds (distance) P-C4' energy: -20.543
flat angles C4'-P-C4' energy: -20.909
flat angles P-C4'-P energy: -10.912
tors. eta vs tors. theta energy: -14.974
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: 3
=====================================
Write number: 208
Temperature: 1.221429
Total energy: -241.622411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.622411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.685547 (E_RNA)
where:
Base-Base interactions energy: -179.103
where: short stacking energy: -65.801
Base-Backbone interact. energy: 0.932
local terms energy: -68.514201
where:
bonds (distance) C4'-P energy: -14.484
bonds (distance) P-C4' energy: -16.484
flat angles C4'-P-C4' energy: -12.526
flat angles P-C4'-P energy: -9.400
tors. eta vs tors. theta energy: -15.620
Dist. restrs. and SS energy: 5.063 (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: 208
Temperature: 1.285714
Total energy: -225.853802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.853802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.162267 (E_RNA)
where:
Base-Base interactions energy: -153.346
where: short stacking energy: -49.911
Base-Backbone interact. energy: 0.484
local terms energy: -73.300771
where:
bonds (distance) C4'-P energy: -14.230
bonds (distance) P-C4' energy: -16.327
flat angles C4'-P-C4' energy: -17.609
flat angles P-C4'-P energy: -13.956
tors. eta vs tors. theta energy: -11.178
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: 8, replica: 6
=====================================
Write number: 208
Temperature: 1.350000
Total energy: -197.572182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.572182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.220267 (E_RNA)
where:
Base-Base interactions energy: -147.104
where: short stacking energy: -63.680
Base-Backbone interact. energy: 1.540
local terms energy: -64.656420
where:
bonds (distance) C4'-P energy: -7.942
bonds (distance) P-C4' energy: -17.013
flat angles C4'-P-C4' energy: -11.412
flat angles P-C4'-P energy: -12.124
tors. eta vs tors. theta energy: -16.165
Dist. restrs. and SS energy: 12.648 (S_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: 209
Temperature: 0.900000
Total energy: -343.649859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.649859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.726237 (E_RNA)
where:
Base-Base interactions energy: -246.003
where: short stacking energy: -95.219
Base-Backbone interact. energy: -0.390
local terms energy: -97.332921
where:
bonds (distance) C4'-P energy: -18.262
bonds (distance) P-C4' energy: -18.459
flat angles C4'-P-C4' energy: -20.798
flat angles P-C4'-P energy: -16.638
tors. eta vs tors. theta energy: -23.175
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: 209
Temperature: 0.964286
Total energy: -330.908851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.908851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.924185 (E_RNA)
where:
Base-Base interactions energy: -234.044
where: short stacking energy: -92.912
Base-Backbone interact. energy: -0.188
local terms energy: -96.691844
where:
bonds (distance) C4'-P energy: -13.887
bonds (distance) P-C4' energy: -21.096
flat angles C4'-P-C4' energy: -21.618
flat angles P-C4'-P energy: -15.309
tors. eta vs tors. theta energy: -24.783
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: 4
=====================================
Write number: 209
Temperature: 1.028571
Total energy: -313.932570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.932570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.088667 (E_RNA)
where:
Base-Base interactions energy: -221.580
where: short stacking energy: -83.953
Base-Backbone interact. energy: -0.445
local terms energy: -92.063512
where:
bonds (distance) C4'-P energy: -20.721
bonds (distance) P-C4' energy: -19.179
flat angles C4'-P-C4' energy: -19.723
flat angles P-C4'-P energy: -12.841
tors. eta vs tors. theta energy: -19.599
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: 209
Temperature: 1.092857
Total energy: -308.151528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.151528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.251899 (E_RNA)
where:
Base-Base interactions energy: -217.203
where: short stacking energy: -85.013
Base-Backbone interact. energy: 0.216
local terms energy: -91.264660
where:
bonds (distance) C4'-P energy: -16.657
bonds (distance) P-C4' energy: -17.607
flat angles C4'-P-C4' energy: -18.716
flat angles P-C4'-P energy: -17.275
tors. eta vs tors. theta energy: -21.009
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 209
Temperature: 1.157143
Total energy: -293.959623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.959623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.959623 (E_RNA)
where:
Base-Base interactions energy: -220.391
where: short stacking energy: -76.349
Base-Backbone interact. energy: -0.632
local terms energy: -72.936902
where:
bonds (distance) C4'-P energy: -13.590
bonds (distance) P-C4' energy: -15.163
flat angles C4'-P-C4' energy: -13.117
flat angles P-C4'-P energy: -10.765
tors. eta vs tors. theta energy: -20.302
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: 209
Temperature: 1.221429
Total energy: -247.529692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.529692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.746705 (E_RNA)
where:
Base-Base interactions energy: -173.917
where: short stacking energy: -72.279
Base-Backbone interact. energy: 0.733
local terms energy: -77.562682
where:
bonds (distance) C4'-P energy: -8.373
bonds (distance) P-C4' energy: -19.790
flat angles C4'-P-C4' energy: -18.613
flat angles P-C4'-P energy: -13.057
tors. eta vs tors. theta energy: -17.730
Dist. restrs. and SS energy: 3.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 209
Temperature: 1.285714
Total energy: -227.742206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.742206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.098187 (E_RNA)
where:
Base-Base interactions energy: -167.702
where: short stacking energy: -64.098
Base-Backbone interact. energy: 0.790
local terms energy: -61.185756
where:
bonds (distance) C4'-P energy: -7.668
bonds (distance) P-C4' energy: -19.635
flat angles C4'-P-C4' energy: -16.482
flat angles P-C4'-P energy: -6.709
tors. eta vs tors. theta energy: -10.691
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: 6
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -201.030887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.030887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.189659 (E_RNA)
where:
Base-Base interactions energy: -145.126
where: short stacking energy: -61.698
Base-Backbone interact. energy: -0.064
local terms energy: -62.999448
where:
bonds (distance) C4'-P energy: -19.941
bonds (distance) P-C4' energy: -12.583
flat angles C4'-P-C4' energy: -11.586
flat angles P-C4'-P energy: -8.731
tors. eta vs tors. theta energy: -10.158
Dist. restrs. and SS energy: 7.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 210
Temperature: 0.900000
Total energy: -340.021325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.021325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.085789 (E_RNA)
where:
Base-Base interactions energy: -247.271
where: short stacking energy: -101.705
Base-Backbone interact. energy: -0.391
local terms energy: -92.423741
where:
bonds (distance) C4'-P energy: -18.142
bonds (distance) P-C4' energy: -18.651
flat angles C4'-P-C4' energy: -17.697
flat angles P-C4'-P energy: -14.937
tors. eta vs tors. theta energy: -22.996
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 210
Temperature: 0.964286
Total energy: -314.196158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.196158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.220126 (E_RNA)
where:
Base-Base interactions energy: -226.728
where: short stacking energy: -85.453
Base-Backbone interact. energy: -1.325
local terms energy: -86.167074
where:
bonds (distance) C4'-P energy: -9.528
bonds (distance) P-C4' energy: -22.390
flat angles C4'-P-C4' energy: -19.702
flat angles P-C4'-P energy: -10.585
tors. eta vs tors. theta energy: -23.962
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: 7
=====================================
Write number: 210
Temperature: 1.028571
Total energy: -319.358034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.358034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.741109 (E_RNA)
where:
Base-Base interactions energy: -226.654
where: short stacking energy: -91.900
Base-Backbone interact. energy: -0.267
local terms energy: -92.820332
where:
bonds (distance) C4'-P energy: -17.307
bonds (distance) P-C4' energy: -20.403
flat angles C4'-P-C4' energy: -19.070
flat angles P-C4'-P energy: -12.330
tors. eta vs tors. theta energy: -23.711
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: 4, replica: 4
=====================================
Write number: 210
Temperature: 1.092857
Total energy: -312.673928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.673928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.732377 (E_RNA)
where:
Base-Base interactions energy: -219.041
where: short stacking energy: -79.855
Base-Backbone interact. energy: -0.520
local terms energy: -93.171139
where:
bonds (distance) C4'-P energy: -17.903
bonds (distance) P-C4' energy: -19.603
flat angles C4'-P-C4' energy: -15.327
flat angles P-C4'-P energy: -17.171
tors. eta vs tors. theta energy: -23.168
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: 3
=====================================
Write number: 210
Temperature: 1.157143
Total energy: -260.862140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.862140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.337698 (E_RNA)
where:
Base-Base interactions energy: -179.478
where: short stacking energy: -61.572
Base-Backbone interact. energy: 1.152
local terms energy: -83.011783
where:
bonds (distance) C4'-P energy: -18.081
bonds (distance) P-C4' energy: -20.862
flat angles C4'-P-C4' energy: -16.525
flat angles P-C4'-P energy: -12.594
tors. eta vs tors. theta energy: -14.950
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: 210
Temperature: 1.221429
Total energy: -299.238005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.238005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.266576 (E_RNA)
where:
Base-Base interactions energy: -217.076
where: short stacking energy: -88.559
Base-Backbone interact. energy: 1.736
local terms energy: -83.926730
where:
bonds (distance) C4'-P energy: -16.817
bonds (distance) P-C4' energy: -18.275
flat angles C4'-P-C4' energy: -19.625
flat angles P-C4'-P energy: -10.953
tors. eta vs tors. theta energy: -18.256
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: 2
=====================================
Write number: 210
Temperature: 1.285714
Total energy: -237.586469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.586469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.801079 (E_RNA)
where:
Base-Base interactions energy: -166.396
where: short stacking energy: -60.303
Base-Backbone interact. energy: -1.031
local terms energy: -70.374076
where:
bonds (distance) C4'-P energy: -18.624
bonds (distance) P-C4' energy: -12.773
flat angles C4'-P-C4' energy: -18.444
flat angles P-C4'-P energy: -12.880
tors. eta vs tors. theta energy: -7.654
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: 8, replica: 6
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -209.667446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.667446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.463662 (E_RNA)
where:
Base-Base interactions energy: -150.528
where: short stacking energy: -61.041
Base-Backbone interact. energy: -0.345
local terms energy: -62.590454
where:
bonds (distance) C4'-P energy: -12.028
bonds (distance) P-C4' energy: -20.971
flat angles C4'-P-C4' energy: -10.285
flat angles P-C4'-P energy: -9.853
tors. eta vs tors. theta energy: -9.453
Dist. restrs. and SS energy: 3.796 (S_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: 211
Temperature: 0.900000
Total energy: -333.081182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.081182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.082185 (E_RNA)
where:
Base-Base interactions energy: -240.852
where: short stacking energy: -95.082
Base-Backbone interact. energy: -0.406
local terms energy: -91.823722
where:
bonds (distance) C4'-P energy: -15.486
bonds (distance) P-C4' energy: -20.820
flat angles C4'-P-C4' energy: -21.357
flat angles P-C4'-P energy: -9.942
tors. eta vs tors. theta energy: -24.218
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: 211
Temperature: 0.964286
Total energy: -326.448100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.448100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.513743 (E_RNA)
where:
Base-Base interactions energy: -239.844
where: short stacking energy: -94.344
Base-Backbone interact. energy: -0.652
local terms energy: -86.017695
where:
bonds (distance) C4'-P energy: -12.081
bonds (distance) P-C4' energy: -17.692
flat angles C4'-P-C4' energy: -18.203
flat angles P-C4'-P energy: -16.199
tors. eta vs tors. theta energy: -21.842
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: 3, replica: 5
=====================================
Write number: 211
Temperature: 1.028571
Total energy: -318.054989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.054989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.127566 (E_RNA)
where:
Base-Base interactions energy: -223.568
where: short stacking energy: -79.875
Base-Backbone interact. energy: -0.834
local terms energy: -93.725655
where:
bonds (distance) C4'-P energy: -15.519
bonds (distance) P-C4' energy: -19.641
flat angles C4'-P-C4' energy: -20.978
flat angles P-C4'-P energy: -14.955
tors. eta vs tors. theta energy: -22.633
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: 4
=====================================
Write number: 211
Temperature: 1.092857
Total energy: -300.889160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.889160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.615674 (E_RNA)
where:
Base-Base interactions energy: -211.041
where: short stacking energy: -78.868
Base-Backbone interact. energy: 0.209
local terms energy: -90.783634
where:
bonds (distance) C4'-P energy: -16.499
bonds (distance) P-C4' energy: -16.817
flat angles C4'-P-C4' energy: -23.144
flat angles P-C4'-P energy: -14.425
tors. eta vs tors. theta energy: -19.899
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: 5, replica: 3
=====================================
Write number: 211
Temperature: 1.157143
Total energy: -292.365975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.365975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.505218 (E_RNA)
where:
Base-Base interactions energy: -205.078
where: short stacking energy: -79.981
Base-Backbone interact. energy: 0.414
local terms energy: -87.841346
where:
bonds (distance) C4'-P energy: -16.603
bonds (distance) P-C4' energy: -17.174
flat angles C4'-P-C4' energy: -18.704
flat angles P-C4'-P energy: -12.179
tors. eta vs tors. theta energy: -23.182
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: 6, replica: 2
=====================================
Write number: 211
Temperature: 1.221429
Total energy: -241.083733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.083733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.324802 (E_RNA)
where:
Base-Base interactions energy: -172.981
where: short stacking energy: -64.587
Base-Backbone interact. energy: -0.247
local terms energy: -68.096192
where:
bonds (distance) C4'-P energy: -17.435
bonds (distance) P-C4' energy: -17.839
flat angles C4'-P-C4' energy: -14.758
flat angles P-C4'-P energy: -6.994
tors. eta vs tors. theta energy: -11.070
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: 7, replica: 1
=====================================
Write number: 211
Temperature: 1.285714
Total energy: -290.264828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.264828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.305722 (E_RNA)
where:
Base-Base interactions energy: -208.511
where: short stacking energy: -81.289
Base-Backbone interact. energy: -0.752
local terms energy: -81.042517
where:
bonds (distance) C4'-P energy: -11.871
bonds (distance) P-C4' energy: -16.849
flat angles C4'-P-C4' energy: -18.979
flat angles P-C4'-P energy: -11.700
tors. eta vs tors. theta energy: -21.643
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: 8, replica: 6
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -230.706929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.706929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.391358 (E_RNA)
where:
Base-Base interactions energy: -153.636
where: short stacking energy: -60.333
Base-Backbone interact. energy: 0.153
local terms energy: -84.908459
where:
bonds (distance) C4'-P energy: -18.743
bonds (distance) P-C4' energy: -18.383
flat angles C4'-P-C4' energy: -16.992
flat angles P-C4'-P energy: -15.859
tors. eta vs tors. theta energy: -14.932
Dist. restrs. and SS energy: 7.684 (S_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: 212
Temperature: 0.900000
Total energy: -348.060679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.060679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.088271 (E_RNA)
where:
Base-Base interactions energy: -252.641
where: short stacking energy: -100.956
Base-Backbone interact. energy: -0.219
local terms energy: -95.228306
where:
bonds (distance) C4'-P energy: -15.928
bonds (distance) P-C4' energy: -20.102
flat angles C4'-P-C4' energy: -20.749
flat angles P-C4'-P energy: -13.972
tors. eta vs tors. theta energy: -24.477
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: 212
Temperature: 0.964286
Total energy: -333.229546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.229546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.229546 (E_RNA)
where:
Base-Base interactions energy: -238.248
where: short stacking energy: -89.777
Base-Backbone interact. energy: -0.164
local terms energy: -94.817795
where:
bonds (distance) C4'-P energy: -17.240
bonds (distance) P-C4' energy: -23.909
flat angles C4'-P-C4' energy: -18.376
flat angles P-C4'-P energy: -12.829
tors. eta vs tors. theta energy: -22.465
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: 212
Temperature: 1.028571
Total energy: -332.260430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.260430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.297425 (E_RNA)
where:
Base-Base interactions energy: -244.890
where: short stacking energy: -92.397
Base-Backbone interact. energy: -0.774
local terms energy: -86.633431
where:
bonds (distance) C4'-P energy: -16.673
bonds (distance) P-C4' energy: -15.187
flat angles C4'-P-C4' energy: -16.338
flat angles P-C4'-P energy: -12.884
tors. eta vs tors. theta energy: -25.551
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: 4
=====================================
Write number: 212
Temperature: 1.092857
Total energy: -298.717553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.717553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.758475 (E_RNA)
where:
Base-Base interactions energy: -207.530
where: short stacking energy: -74.607
Base-Backbone interact. energy: -1.874
local terms energy: -89.353860
where:
bonds (distance) C4'-P energy: -18.341
bonds (distance) P-C4' energy: -19.415
flat angles C4'-P-C4' energy: -21.260
flat angles P-C4'-P energy: -9.989
tors. eta vs tors. theta energy: -20.349
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: 3
=====================================
Write number: 212
Temperature: 1.157143
Total energy: -308.662559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.662559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.779852 (E_RNA)
where:
Base-Base interactions energy: -225.784
where: short stacking energy: -80.997
Base-Backbone interact. energy: 1.345
local terms energy: -84.341749
where:
bonds (distance) C4'-P energy: -9.087
bonds (distance) P-C4' energy: -18.539
flat angles C4'-P-C4' energy: -16.847
flat angles P-C4'-P energy: -16.437
tors. eta vs tors. theta energy: -23.432
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: 212
Temperature: 1.221429
Total energy: -249.367888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.367888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.378825 (E_RNA)
where:
Base-Base interactions energy: -168.231
where: short stacking energy: -62.893
Base-Backbone interact. energy: -0.594
local terms energy: -80.553958
where:
bonds (distance) C4'-P energy: -17.268
bonds (distance) P-C4' energy: -22.237
flat angles C4'-P-C4' energy: -16.021
flat angles P-C4'-P energy: -9.223
tors. eta vs tors. theta energy: -15.804
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: 212
Temperature: 1.285714
Total energy: -289.095952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.095952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.291728 (E_RNA)
where:
Base-Base interactions energy: -208.114
where: short stacking energy: -78.992
Base-Backbone interact. energy: 1.869
local terms energy: -83.046350
where:
bonds (distance) C4'-P energy: -16.304
bonds (distance) P-C4' energy: -19.284
flat angles C4'-P-C4' energy: -18.076
flat angles P-C4'-P energy: -11.083
tors. eta vs tors. theta energy: -18.299
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: 6
=====================================
Write number: 212
Temperature: 1.350000
Total energy: -218.790476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.790476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.327101 (E_RNA)
where:
Base-Base interactions energy: -160.466
where: short stacking energy: -65.830
Base-Backbone interact. energy: -1.001
local terms energy: -67.860294
where:
bonds (distance) C4'-P energy: -15.671
bonds (distance) P-C4' energy: -12.312
flat angles C4'-P-C4' energy: -20.702
flat angles P-C4'-P energy: -4.689
tors. eta vs tors. theta energy: -14.487
Dist. restrs. and SS energy: 10.537 (S_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: 213
Temperature: 0.900000
Total energy: -349.124823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.124823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.299095 (E_RNA)
where:
Base-Base interactions energy: -253.910
where: short stacking energy: -104.311
Base-Backbone interact. energy: -0.757
local terms energy: -94.632490
where:
bonds (distance) C4'-P energy: -15.944
bonds (distance) P-C4' energy: -21.581
flat angles C4'-P-C4' energy: -17.343
flat angles P-C4'-P energy: -15.192
tors. eta vs tors. theta energy: -24.573
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: 2, replica: 5
=====================================
Write number: 213
Temperature: 0.964286
Total energy: -326.908125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.908125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.045850 (E_RNA)
where:
Base-Base interactions energy: -222.522
where: short stacking energy: -90.121
Base-Backbone interact. energy: -1.633
local terms energy: -102.891257
where:
bonds (distance) C4'-P energy: -21.007
bonds (distance) P-C4' energy: -23.049
flat angles C4'-P-C4' energy: -15.943
flat angles P-C4'-P energy: -15.628
tors. eta vs tors. theta energy: -27.264
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: 7
=====================================
Write number: 213
Temperature: 1.028571
Total energy: -331.571436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.571436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.589718 (E_RNA)
where:
Base-Base interactions energy: -229.380
where: short stacking energy: -88.405
Base-Backbone interact. energy: -0.813
local terms energy: -101.396141
where:
bonds (distance) C4'-P energy: -22.273
bonds (distance) P-C4' energy: -21.700
flat angles C4'-P-C4' energy: -19.868
flat angles P-C4'-P energy: -15.364
tors. eta vs tors. theta energy: -22.191
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: 3
=====================================
Write number: 213
Temperature: 1.092857
Total energy: -288.506663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.506663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.533250 (E_RNA)
where:
Base-Base interactions energy: -202.945
where: short stacking energy: -76.144
Base-Backbone interact. energy: 0.820
local terms energy: -86.408745
where:
bonds (distance) C4'-P energy: -17.510
bonds (distance) P-C4' energy: -19.228
flat angles C4'-P-C4' energy: -16.526
flat angles P-C4'-P energy: -13.595
tors. eta vs tors. theta energy: -19.550
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: 4
=====================================
Write number: 213
Temperature: 1.157143
Total energy: -299.655211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.655211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.715430 (E_RNA)
where:
Base-Base interactions energy: -214.329
where: short stacking energy: -77.773
Base-Backbone interact. energy: -0.780
local terms energy: -84.605880
where:
bonds (distance) C4'-P energy: -17.133
bonds (distance) P-C4' energy: -15.757
flat angles C4'-P-C4' energy: -21.776
flat angles P-C4'-P energy: -10.966
tors. eta vs tors. theta energy: -18.974
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: 1
=====================================
Write number: 213
Temperature: 1.221429
Total energy: -281.526559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.526559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.636144 (E_RNA)
where:
Base-Base interactions energy: -208.504
where: short stacking energy: -70.394
Base-Backbone interact. energy: 1.414
local terms energy: -74.546489
where:
bonds (distance) C4'-P energy: -16.042
bonds (distance) P-C4' energy: -17.073
flat angles C4'-P-C4' energy: -15.757
flat angles P-C4'-P energy: -8.253
tors. eta vs tors. theta energy: -17.422
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: 7, replica: 2
=====================================
Write number: 213
Temperature: 1.285714
Total energy: -242.032686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.032686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.449018 (E_RNA)
where:
Base-Base interactions energy: -176.045
where: short stacking energy: -78.139
Base-Backbone interact. energy: -0.170
local terms energy: -66.234513
where:
bonds (distance) C4'-P energy: -7.490
bonds (distance) P-C4' energy: -17.572
flat angles C4'-P-C4' energy: -17.719
flat angles P-C4'-P energy: -7.969
tors. eta vs tors. theta energy: -15.484
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: 8, replica: 6
=====================================
Write number: 213
Temperature: 1.350000
Total energy: -195.153585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.153585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.850980 (E_RNA)
where:
Base-Base interactions energy: -129.865
where: short stacking energy: -57.410
Base-Backbone interact. energy: -0.615
local terms energy: -72.371907
where:
bonds (distance) C4'-P energy: -18.077
bonds (distance) P-C4' energy: -14.768
flat angles C4'-P-C4' energy: -16.396
flat angles P-C4'-P energy: -12.416
tors. eta vs tors. theta energy: -10.715
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: 1, replica: 8
=====================================
Write number: 214
Temperature: 0.900000
Total energy: -336.761714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.761714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.989157 (E_RNA)
where:
Base-Base interactions energy: -243.829
where: short stacking energy: -98.244
Base-Backbone interact. energy: -0.529
local terms energy: -92.631164
where:
bonds (distance) C4'-P energy: -18.905
bonds (distance) P-C4' energy: -19.720
flat angles C4'-P-C4' energy: -18.098
flat angles P-C4'-P energy: -10.585
tors. eta vs tors. theta energy: -25.322
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 214
Temperature: 0.964286
Total energy: -318.778301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.778301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.887244 (E_RNA)
where:
Base-Base interactions energy: -233.714
where: short stacking energy: -83.485
Base-Backbone interact. energy: 0.374
local terms energy: -85.547881
where:
bonds (distance) C4'-P energy: -17.183
bonds (distance) P-C4' energy: -21.171
flat angles C4'-P-C4' energy: -14.447
flat angles P-C4'-P energy: -8.592
tors. eta vs tors. theta energy: -24.154
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: 3, replica: 7
=====================================
Write number: 214
Temperature: 1.028571
Total energy: -323.768565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.768565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.890133 (E_RNA)
where:
Base-Base interactions energy: -229.101
where: short stacking energy: -93.353
Base-Backbone interact. energy: -0.851
local terms energy: -93.938731
where:
bonds (distance) C4'-P energy: -18.205
bonds (distance) P-C4' energy: -22.896
flat angles C4'-P-C4' energy: -16.567
flat angles P-C4'-P energy: -12.577
tors. eta vs tors. theta energy: -23.695
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: 3
=====================================
Write number: 214
Temperature: 1.092857
Total energy: -296.595774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.595774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.709743 (E_RNA)
where:
Base-Base interactions energy: -202.543
where: short stacking energy: -81.120
Base-Backbone interact. energy: -1.086
local terms energy: -93.080728
where:
bonds (distance) C4'-P energy: -20.961
bonds (distance) P-C4' energy: -17.269
flat angles C4'-P-C4' energy: -19.571
flat angles P-C4'-P energy: -14.206
tors. eta vs tors. theta energy: -21.073
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: 4
=====================================
Write number: 214
Temperature: 1.157143
Total energy: -299.051618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.051618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.059906 (E_RNA)
where:
Base-Base interactions energy: -209.847
where: short stacking energy: -69.867
Base-Backbone interact. energy: -1.346
local terms energy: -87.867012
where:
bonds (distance) C4'-P energy: -15.783
bonds (distance) P-C4' energy: -20.767
flat angles C4'-P-C4' energy: -20.712
flat angles P-C4'-P energy: -13.732
tors. eta vs tors. theta energy: -16.873
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: 1
=====================================
Write number: 214
Temperature: 1.221429
Total energy: -291.956473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.956473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.018542 (E_RNA)
where:
Base-Base interactions energy: -215.550
where: short stacking energy: -73.216
Base-Backbone interact. energy: 0.343
local terms energy: -76.811407
where:
bonds (distance) C4'-P energy: -13.365
bonds (distance) P-C4' energy: -18.849
flat angles C4'-P-C4' energy: -20.928
flat angles P-C4'-P energy: -7.875
tors. eta vs tors. theta energy: -15.794
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: 2
=====================================
Write number: 214
Temperature: 1.285714
Total energy: -250.554486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.554486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.849091 (E_RNA)
where:
Base-Base interactions energy: -184.958
where: short stacking energy: -66.647
Base-Backbone interact. energy: -0.489
local terms energy: -65.402643
where:
bonds (distance) C4'-P energy: -13.744
bonds (distance) P-C4' energy: -12.772
flat angles C4'-P-C4' energy: -16.261
flat angles P-C4'-P energy: -8.037
tors. eta vs tors. theta energy: -14.589
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: 8, replica: 6
=====================================
Write number: 214
Temperature: 1.350000
Total energy: -192.751852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.751852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.043165 (E_RNA)
where:
Base-Base interactions energy: -120.525
where: short stacking energy: -48.217
Base-Backbone interact. energy: -0.448
local terms energy: -78.070329
where:
bonds (distance) C4'-P energy: -17.149
bonds (distance) P-C4' energy: -21.111
flat angles C4'-P-C4' energy: -18.299
flat angles P-C4'-P energy: -12.290
tors. eta vs tors. theta energy: -9.221
Dist. restrs. and SS energy: 6.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 215
Temperature: 0.900000
Total energy: -333.377223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.377223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.490976 (E_RNA)
where:
Base-Base interactions energy: -234.145
where: short stacking energy: -92.522
Base-Backbone interact. energy: -1.462
local terms energy: -97.883815
where:
bonds (distance) C4'-P energy: -20.945
bonds (distance) P-C4' energy: -18.109
flat angles C4'-P-C4' energy: -21.491
flat angles P-C4'-P energy: -16.395
tors. eta vs tors. theta energy: -20.944
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 215
Temperature: 0.964286
Total energy: -326.250128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.250128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.307551 (E_RNA)
where:
Base-Base interactions energy: -235.616
where: short stacking energy: -95.776
Base-Backbone interact. energy: -0.398
local terms energy: -90.293753
where:
bonds (distance) C4'-P energy: -16.242
bonds (distance) P-C4' energy: -20.621
flat angles C4'-P-C4' energy: -15.474
flat angles P-C4'-P energy: -14.583
tors. eta vs tors. theta energy: -23.374
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: 5
=====================================
Write number: 215
Temperature: 1.028571
Total energy: -317.502601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.502601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.612194 (E_RNA)
where:
Base-Base interactions energy: -222.899
where: short stacking energy: -89.098
Base-Backbone interact. energy: -0.393
local terms energy: -94.320018
where:
bonds (distance) C4'-P energy: -18.443
bonds (distance) P-C4' energy: -16.383
flat angles C4'-P-C4' energy: -19.619
flat angles P-C4'-P energy: -15.687
tors. eta vs tors. theta energy: -24.189
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 215
Temperature: 1.092857
Total energy: -303.673522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.673522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.806016 (E_RNA)
where:
Base-Base interactions energy: -223.706
where: short stacking energy: -81.673
Base-Backbone interact. energy: 3.350
local terms energy: -83.450402
where:
bonds (distance) C4'-P energy: -17.670
bonds (distance) P-C4' energy: -20.143
flat angles C4'-P-C4' energy: -11.555
flat angles P-C4'-P energy: -14.132
tors. eta vs tors. theta energy: -19.950
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: 3
=====================================
Write number: 215
Temperature: 1.157143
Total energy: -284.041014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.041014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.063935 (E_RNA)
where:
Base-Base interactions energy: -199.703
where: short stacking energy: -80.597
Base-Backbone interact. energy: -0.093
local terms energy: -84.268658
where:
bonds (distance) C4'-P energy: -16.361
bonds (distance) P-C4' energy: -22.566
flat angles C4'-P-C4' energy: -20.435
flat angles P-C4'-P energy: -9.140
tors. eta vs tors. theta energy: -15.766
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: 1
=====================================
Write number: 215
Temperature: 1.221429
Total energy: -281.742400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.742400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.004603 (E_RNA)
where:
Base-Base interactions energy: -210.623
where: short stacking energy: -85.076
Base-Backbone interact. energy: 0.283
local terms energy: -71.663707
where:
bonds (distance) C4'-P energy: -10.962
bonds (distance) P-C4' energy: -10.871
flat angles C4'-P-C4' energy: -17.326
flat angles P-C4'-P energy: -12.804
tors. eta vs tors. theta energy: -19.700
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 215
Temperature: 1.285714
Total energy: -266.625937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.625937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.715018 (E_RNA)
where:
Base-Base interactions energy: -194.274
where: short stacking energy: -72.798
Base-Backbone interact. energy: 0.446
local terms energy: -72.887734
where:
bonds (distance) C4'-P energy: -18.495
bonds (distance) P-C4' energy: -15.619
flat angles C4'-P-C4' energy: -11.803
flat angles P-C4'-P energy: -10.483
tors. eta vs tors. theta energy: -16.488
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: 6
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -179.505239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.505239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.955704 (E_RNA)
where:
Base-Base interactions energy: -120.603
where: short stacking energy: -43.817
Base-Backbone interact. energy: -1.648
local terms energy: -62.704496
where:
bonds (distance) C4'-P energy: -14.715
bonds (distance) P-C4' energy: -15.073
flat angles C4'-P-C4' energy: -13.486
flat angles P-C4'-P energy: -6.092
tors. eta vs tors. theta energy: -13.339
Dist. restrs. and SS energy: 5.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 216
Temperature: 0.900000
Total energy: -332.492218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.492218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.515339 (E_RNA)
where:
Base-Base interactions energy: -230.002
where: short stacking energy: -90.244
Base-Backbone interact. energy: 0.674
local terms energy: -103.186742
where:
bonds (distance) C4'-P energy: -18.697
bonds (distance) P-C4' energy: -23.744
flat angles C4'-P-C4' energy: -20.357
flat angles P-C4'-P energy: -17.942
tors. eta vs tors. theta energy: -22.447
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: 216
Temperature: 0.964286
Total energy: -333.664593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.664593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.736289 (E_RNA)
where:
Base-Base interactions energy: -242.492
where: short stacking energy: -89.572
Base-Backbone interact. energy: -0.152
local terms energy: -91.092074
where:
bonds (distance) C4'-P energy: -20.873
bonds (distance) P-C4' energy: -18.195
flat angles C4'-P-C4' energy: -21.067
flat angles P-C4'-P energy: -11.964
tors. eta vs tors. theta energy: -18.993
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 216
Temperature: 1.028571
Total energy: -321.413277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.413277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.502069 (E_RNA)
where:
Base-Base interactions energy: -224.449
where: short stacking energy: -85.086
Base-Backbone interact. energy: -1.261
local terms energy: -95.791990
where:
bonds (distance) C4'-P energy: -19.914
bonds (distance) P-C4' energy: -18.431
flat angles C4'-P-C4' energy: -21.472
flat angles P-C4'-P energy: -12.341
tors. eta vs tors. theta energy: -23.634
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: 216
Temperature: 1.092857
Total energy: -288.912878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.912878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.920972 (E_RNA)
where:
Base-Base interactions energy: -206.003
where: short stacking energy: -73.409
Base-Backbone interact. energy: -0.115
local terms energy: -82.803593
where:
bonds (distance) C4'-P energy: -19.828
bonds (distance) P-C4' energy: -17.598
flat angles C4'-P-C4' energy: -17.224
flat angles P-C4'-P energy: -13.637
tors. eta vs tors. theta energy: -14.517
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: 1
=====================================
Write number: 216
Temperature: 1.157143
Total energy: -307.285948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.285948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.354960 (E_RNA)
where:
Base-Base interactions energy: -218.411
where: short stacking energy: -83.350
Base-Backbone interact. energy: -0.411
local terms energy: -88.533609
where:
bonds (distance) C4'-P energy: -17.170
bonds (distance) P-C4' energy: -16.187
flat angles C4'-P-C4' energy: -19.339
flat angles P-C4'-P energy: -16.174
tors. eta vs tors. theta energy: -19.663
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: 3
=====================================
Write number: 216
Temperature: 1.221429
Total energy: -261.798992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.798992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.055409 (E_RNA)
where:
Base-Base interactions energy: -185.074
where: short stacking energy: -68.712
Base-Backbone interact. energy: -1.105
local terms energy: -75.875937
where:
bonds (distance) C4'-P energy: -18.968
bonds (distance) P-C4' energy: -15.728
flat angles C4'-P-C4' energy: -16.965
flat angles P-C4'-P energy: -7.691
tors. eta vs tors. theta energy: -16.524
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: 7, replica: 2
=====================================
Write number: 216
Temperature: 1.285714
Total energy: -268.687811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.687811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.688733 (E_RNA)
where:
Base-Base interactions energy: -200.379
where: short stacking energy: -69.440
Base-Backbone interact. energy: -0.471
local terms energy: -67.839128
where:
bonds (distance) C4'-P energy: -12.609
bonds (distance) P-C4' energy: -10.654
flat angles C4'-P-C4' energy: -17.826
flat angles P-C4'-P energy: -11.753
tors. eta vs tors. theta energy: -14.997
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: 8, replica: 6
=====================================
Write number: 216
Temperature: 1.350000
Total energy: -187.185529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.185529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.593541 (E_RNA)
where:
Base-Base interactions energy: -123.819
where: short stacking energy: -50.851
Base-Backbone interact. energy: -0.633
local terms energy: -73.142108
where:
bonds (distance) C4'-P energy: -17.607
bonds (distance) P-C4' energy: -18.596
flat angles C4'-P-C4' energy: -11.801
flat angles P-C4'-P energy: -8.803
tors. eta vs tors. theta energy: -16.335
Dist. restrs. and SS energy: 10.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -331.381908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.381908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.628507 (E_RNA)
where:
Base-Base interactions energy: -230.966
where: short stacking energy: -91.017
Base-Backbone interact. energy: -0.519
local terms energy: -100.143329
where:
bonds (distance) C4'-P energy: -19.145
bonds (distance) P-C4' energy: -19.572
flat angles C4'-P-C4' energy: -19.690
flat angles P-C4'-P energy: -16.692
tors. eta vs tors. theta energy: -25.045
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: 8
=====================================
Write number: 217
Temperature: 0.964286
Total energy: -324.380851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.380851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.386180 (E_RNA)
where:
Base-Base interactions energy: -236.941
where: short stacking energy: -92.192
Base-Backbone interact. energy: 0.542
local terms energy: -87.987371
where:
bonds (distance) C4'-P energy: -10.752
bonds (distance) P-C4' energy: -17.808
flat angles C4'-P-C4' energy: -19.510
flat angles P-C4'-P energy: -17.086
tors. eta vs tors. theta energy: -22.831
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: 5
=====================================
Write number: 217
Temperature: 1.028571
Total energy: -329.637105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.637105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.756501 (E_RNA)
where:
Base-Base interactions energy: -230.051
where: short stacking energy: -100.398
Base-Backbone interact. energy: -0.477
local terms energy: -99.228317
where:
bonds (distance) C4'-P energy: -19.207
bonds (distance) P-C4' energy: -18.562
flat angles C4'-P-C4' energy: -22.132
flat angles P-C4'-P energy: -13.953
tors. eta vs tors. theta energy: -25.375
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: 1
=====================================
Write number: 217
Temperature: 1.092857
Total energy: -294.057042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.057042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.057916 (E_RNA)
where:
Base-Base interactions energy: -215.813
where: short stacking energy: -88.795
Base-Backbone interact. energy: 4.648
local terms energy: -82.892670
where:
bonds (distance) C4'-P energy: -14.164
bonds (distance) P-C4' energy: -21.668
flat angles C4'-P-C4' energy: -13.546
flat angles P-C4'-P energy: -14.094
tors. eta vs tors. theta energy: -19.420
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: 4
=====================================
Write number: 217
Temperature: 1.157143
Total energy: -304.875796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.875796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.144838 (E_RNA)
where:
Base-Base interactions energy: -217.442
where: short stacking energy: -80.572
Base-Backbone interact. energy: -0.446
local terms energy: -87.257394
where:
bonds (distance) C4'-P energy: -15.249
bonds (distance) P-C4' energy: -20.801
flat angles C4'-P-C4' energy: -21.397
flat angles P-C4'-P energy: -11.428
tors. eta vs tors. theta energy: -18.384
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: 6, replica: 2
=====================================
Write number: 217
Temperature: 1.221429
Total energy: -265.443132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.443132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.497863 (E_RNA)
where:
Base-Base interactions energy: -198.790
where: short stacking energy: -70.346
Base-Backbone interact. energy: -0.650
local terms energy: -66.058278
where:
bonds (distance) C4'-P energy: -10.207
bonds (distance) P-C4' energy: -16.311
flat angles C4'-P-C4' energy: -16.582
flat angles P-C4'-P energy: -11.365
tors. eta vs tors. theta energy: -11.593
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: 217
Temperature: 1.285714
Total energy: -258.935451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.935451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.368869 (E_RNA)
where:
Base-Base interactions energy: -180.653
where: short stacking energy: -68.731
Base-Backbone interact. energy: 0.967
local terms energy: -79.682869
where:
bonds (distance) C4'-P energy: -18.718
bonds (distance) P-C4' energy: -20.020
flat angles C4'-P-C4' energy: -15.385
flat angles P-C4'-P energy: -11.086
tors. eta vs tors. theta energy: -14.474
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: 8, replica: 6
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -197.393337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.393337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.352691 (E_RNA)
where:
Base-Base interactions energy: -129.952
where: short stacking energy: -56.289
Base-Backbone interact. energy: -0.653
local terms energy: -73.748451
where:
bonds (distance) C4'-P energy: -11.760
bonds (distance) P-C4' energy: -18.549
flat angles C4'-P-C4' energy: -17.282
flat angles P-C4'-P energy: -9.720
tors. eta vs tors. theta energy: -16.438
Dist. restrs. and SS energy: 6.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 218
Temperature: 0.900000
Total energy: -338.875075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.875075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.960387 (E_RNA)
where:
Base-Base interactions energy: -242.012
where: short stacking energy: -88.488
Base-Backbone interact. energy: -0.707
local terms energy: -96.240933
where:
bonds (distance) C4'-P energy: -19.103
bonds (distance) P-C4' energy: -22.172
flat angles C4'-P-C4' energy: -21.015
flat angles P-C4'-P energy: -11.866
tors. eta vs tors. theta energy: -22.084
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 218
Temperature: 0.964286
Total energy: -332.468765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.468765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.591326 (E_RNA)
where:
Base-Base interactions energy: -233.647
where: short stacking energy: -93.552
Base-Backbone interact. energy: 0.022
local terms energy: -98.966007
where:
bonds (distance) C4'-P energy: -20.916
bonds (distance) P-C4' energy: -14.907
flat angles C4'-P-C4' energy: -21.450
flat angles P-C4'-P energy: -16.187
tors. eta vs tors. theta energy: -25.505
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: 5
=====================================
Write number: 218
Temperature: 1.028571
Total energy: -313.860063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.860063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.930032 (E_RNA)
where:
Base-Base interactions energy: -221.556
where: short stacking energy: -88.426
Base-Backbone interact. energy: -1.026
local terms energy: -91.348265
where:
bonds (distance) C4'-P energy: -15.536
bonds (distance) P-C4' energy: -12.783
flat angles C4'-P-C4' energy: -23.174
flat angles P-C4'-P energy: -15.166
tors. eta vs tors. theta energy: -24.688
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 218
Temperature: 1.092857
Total energy: -306.670143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.670143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.899005 (E_RNA)
where:
Base-Base interactions energy: -224.925
where: short stacking energy: -84.307
Base-Backbone interact. energy: -0.608
local terms energy: -81.365838
where:
bonds (distance) C4'-P energy: -12.371
bonds (distance) P-C4' energy: -15.509
flat angles C4'-P-C4' energy: -18.374
flat angles P-C4'-P energy: -11.661
tors. eta vs tors. theta energy: -23.450
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 218
Temperature: 1.157143
Total energy: -294.117173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.117173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.670445 (E_RNA)
where:
Base-Base interactions energy: -211.031
where: short stacking energy: -83.583
Base-Backbone interact. energy: 0.946
local terms energy: -84.584843
where:
bonds (distance) C4'-P energy: -14.615
bonds (distance) P-C4' energy: -23.754
flat angles C4'-P-C4' energy: -16.892
flat angles P-C4'-P energy: -12.013
tors. eta vs tors. theta energy: -17.312
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 218
Temperature: 1.221429
Total energy: -258.310255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.310255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.329893 (E_RNA)
where:
Base-Base interactions energy: -184.234
where: short stacking energy: -66.821
Base-Backbone interact. energy: -0.593
local terms energy: -73.502310
where:
bonds (distance) C4'-P energy: -17.836
bonds (distance) P-C4' energy: -21.454
flat angles C4'-P-C4' energy: -12.021
flat angles P-C4'-P energy: -11.372
tors. eta vs tors. theta energy: -10.819
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: 7, replica: 6
=====================================
Write number: 218
Temperature: 1.285714
Total energy: -211.661460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.661460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.703683 (E_RNA)
where:
Base-Base interactions energy: -151.486
where: short stacking energy: -58.216
Base-Backbone interact. energy: -0.099
local terms energy: -67.119118
where:
bonds (distance) C4'-P energy: -20.923
bonds (distance) P-C4' energy: -17.399
flat angles C4'-P-C4' energy: -12.251
flat angles P-C4'-P energy: -6.210
tors. eta vs tors. theta energy: -10.334
Dist. restrs. and SS energy: 7.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -220.222504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.222504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.690562 (E_RNA)
where:
Base-Base interactions energy: -155.055
where: short stacking energy: -58.692
Base-Backbone interact. energy: 5.510
local terms energy: -73.145725
where:
bonds (distance) C4'-P energy: -18.182
bonds (distance) P-C4' energy: -17.496
flat angles C4'-P-C4' energy: -18.290
flat angles P-C4'-P energy: -9.572
tors. eta vs tors. theta energy: -9.606
Dist. restrs. and SS energy: 2.468 (S_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: 219
Temperature: 0.900000
Total energy: -348.865402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.865402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.914011 (E_RNA)
where:
Base-Base interactions energy: -247.234
where: short stacking energy: -97.932
Base-Backbone interact. energy: 0.248
local terms energy: -101.928029
where:
bonds (distance) C4'-P energy: -20.863
bonds (distance) P-C4' energy: -22.330
flat angles C4'-P-C4' energy: -20.702
flat angles P-C4'-P energy: -15.667
tors. eta vs tors. theta energy: -22.366
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 219
Temperature: 0.964286
Total energy: -340.865040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.865040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.938273 (E_RNA)
where:
Base-Base interactions energy: -243.695
where: short stacking energy: -100.457
Base-Backbone interact. energy: -1.116
local terms energy: -96.127674
where:
bonds (distance) C4'-P energy: -19.281
bonds (distance) P-C4' energy: -19.640
flat angles C4'-P-C4' energy: -19.303
flat angles P-C4'-P energy: -11.815
tors. eta vs tors. theta energy: -26.088
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: 219
Temperature: 1.028571
Total energy: -313.549402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.549402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.559406 (E_RNA)
where:
Base-Base interactions energy: -219.238
where: short stacking energy: -83.825
Base-Backbone interact. energy: -0.177
local terms energy: -94.144829
where:
bonds (distance) C4'-P energy: -18.706
bonds (distance) P-C4' energy: -20.760
flat angles C4'-P-C4' energy: -17.124
flat angles P-C4'-P energy: -12.693
tors. eta vs tors. theta energy: -24.861
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: 4, replica: 4
=====================================
Write number: 219
Temperature: 1.092857
Total energy: -296.782252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.782252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.361021 (E_RNA)
where:
Base-Base interactions energy: -210.430
where: short stacking energy: -81.832
Base-Backbone interact. energy: -0.617
local terms energy: -86.313396
where:
bonds (distance) C4'-P energy: -15.699
bonds (distance) P-C4' energy: -24.208
flat angles C4'-P-C4' energy: -17.026
flat angles P-C4'-P energy: -12.457
tors. eta vs tors. theta energy: -16.923
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: 1
=====================================
Write number: 219
Temperature: 1.157143
Total energy: -315.914063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.914063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.113589 (E_RNA)
where:
Base-Base interactions energy: -219.161
where: short stacking energy: -85.577
Base-Backbone interact. energy: -0.492
local terms energy: -96.460980
where:
bonds (distance) C4'-P energy: -13.034
bonds (distance) P-C4' energy: -19.879
flat angles C4'-P-C4' energy: -22.501
flat angles P-C4'-P energy: -17.535
tors. eta vs tors. theta energy: -23.512
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: 219
Temperature: 1.221429
Total energy: -262.053467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.053467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.382352 (E_RNA)
where:
Base-Base interactions energy: -186.005
where: short stacking energy: -64.966
Base-Backbone interact. energy: -0.303
local terms energy: -76.074627
where:
bonds (distance) C4'-P energy: -11.012
bonds (distance) P-C4' energy: -21.154
flat angles C4'-P-C4' energy: -17.257
flat angles P-C4'-P energy: -11.371
tors. eta vs tors. theta energy: -15.281
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 219
Temperature: 1.285714
Total energy: -221.564505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.564505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.197952 (E_RNA)
where:
Base-Base interactions energy: -148.115
where: short stacking energy: -58.417
Base-Backbone interact. energy: -0.391
local terms energy: -79.692625
where:
bonds (distance) C4'-P energy: -19.514
bonds (distance) P-C4' energy: -21.349
flat angles C4'-P-C4' energy: -14.581
flat angles P-C4'-P energy: -9.834
tors. eta vs tors. theta energy: -14.414
Dist. restrs. and SS energy: 6.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 219
Temperature: 1.350000
Total energy: -219.386087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.386087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.273691 (E_RNA)
where:
Base-Base interactions energy: -155.511
where: short stacking energy: -62.131
Base-Backbone interact. energy: -0.438
local terms energy: -64.325364
where:
bonds (distance) C4'-P energy: -10.566
bonds (distance) P-C4' energy: -18.737
flat angles C4'-P-C4' energy: -17.699
flat angles P-C4'-P energy: -10.804
tors. eta vs tors. theta energy: -6.519
Dist. restrs. and SS energy: 0.888 (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: 220
Temperature: 0.900000
Total energy: -331.742515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.742515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.912103 (E_RNA)
where:
Base-Base interactions energy: -239.367
where: short stacking energy: -98.944
Base-Backbone interact. energy: -1.118
local terms energy: -91.427326
where:
bonds (distance) C4'-P energy: -18.466
bonds (distance) P-C4' energy: -19.605
flat angles C4'-P-C4' energy: -19.447
flat angles P-C4'-P energy: -12.058
tors. eta vs tors. theta energy: -21.852
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 220
Temperature: 0.964286
Total energy: -329.692944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.692944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.778301 (E_RNA)
where:
Base-Base interactions energy: -242.607
where: short stacking energy: -99.224
Base-Backbone interact. energy: -0.274
local terms energy: -86.897532
where:
bonds (distance) C4'-P energy: -19.260
bonds (distance) P-C4' energy: -22.100
flat angles C4'-P-C4' energy: -17.036
flat angles P-C4'-P energy: -6.427
tors. eta vs tors. theta energy: -22.075
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: 7
=====================================
Write number: 220
Temperature: 1.028571
Total energy: -320.134423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.134423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.315386 (E_RNA)
where:
Base-Base interactions energy: -228.498
where: short stacking energy: -94.768
Base-Backbone interact. energy: 0.619
local terms energy: -92.436584
where:
bonds (distance) C4'-P energy: -13.719
bonds (distance) P-C4' energy: -19.761
flat angles C4'-P-C4' energy: -17.864
flat angles P-C4'-P energy: -16.123
tors. eta vs tors. theta energy: -24.970
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: 4, replica: 4
=====================================
Write number: 220
Temperature: 1.092857
Total energy: -309.451571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.451571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.525145 (E_RNA)
where:
Base-Base interactions energy: -225.593
where: short stacking energy: -81.732
Base-Backbone interact. energy: -0.627
local terms energy: -83.304786
where:
bonds (distance) C4'-P energy: -18.822
bonds (distance) P-C4' energy: -11.458
flat angles C4'-P-C4' energy: -20.671
flat angles P-C4'-P energy: -11.497
tors. eta vs tors. theta energy: -20.857
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: 5, replica: 1
=====================================
Write number: 220
Temperature: 1.157143
Total energy: -312.852274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.852274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.028175 (E_RNA)
where:
Base-Base interactions energy: -219.389
where: short stacking energy: -91.110
Base-Backbone interact. energy: 0.006
local terms energy: -93.644441
where:
bonds (distance) C4'-P energy: -14.652
bonds (distance) P-C4' energy: -16.962
flat angles C4'-P-C4' energy: -20.173
flat angles P-C4'-P energy: -16.226
tors. eta vs tors. theta energy: -25.631
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: 6, replica: 2
=====================================
Write number: 220
Temperature: 1.221429
Total energy: -247.853102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.853102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.864927 (E_RNA)
where:
Base-Base interactions energy: -181.585
where: short stacking energy: -61.574
Base-Backbone interact. energy: -1.468
local terms energy: -64.811944
where:
bonds (distance) C4'-P energy: -14.316
bonds (distance) P-C4' energy: -18.183
flat angles C4'-P-C4' energy: -15.108
flat angles P-C4'-P energy: -8.325
tors. eta vs tors. theta energy: -8.881
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: 7, replica: 3
=====================================
Write number: 220
Temperature: 1.285714
Total energy: -235.624881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.624881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.770560 (E_RNA)
where:
Base-Base interactions energy: -171.081
where: short stacking energy: -61.984
Base-Backbone interact. energy: -0.707
local terms energy: -63.982504
where:
bonds (distance) C4'-P energy: -7.181
bonds (distance) P-C4' energy: -21.446
flat angles C4'-P-C4' energy: -19.544
flat angles P-C4'-P energy: -4.223
tors. eta vs tors. theta energy: -11.589
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: 8, replica: 6
=====================================
Write number: 220
Temperature: 1.350000
Total energy: -207.129352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.129352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.014285 (E_RNA)
where:
Base-Base interactions energy: -142.089
where: short stacking energy: -53.949
Base-Backbone interact. energy: -0.559
local terms energy: -66.366365
where:
bonds (distance) C4'-P energy: -9.748
bonds (distance) P-C4' energy: -21.088
flat angles C4'-P-C4' energy: -14.934
flat angles P-C4'-P energy: -14.695
tors. eta vs tors. theta energy: -5.903
Dist. restrs. and SS energy: 1.885 (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: 221
Temperature: 0.900000
Total energy: -338.566408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.566408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.792974 (E_RNA)
where:
Base-Base interactions energy: -250.805
where: short stacking energy: -100.270
Base-Backbone interact. energy: -0.886
local terms energy: -87.102216
where:
bonds (distance) C4'-P energy: -13.248
bonds (distance) P-C4' energy: -19.037
flat angles C4'-P-C4' energy: -21.059
flat angles P-C4'-P energy: -10.807
tors. eta vs tors. theta energy: -22.951
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: 2, replica: 8
=====================================
Write number: 221
Temperature: 0.964286
Total energy: -340.361877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.361877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.561759 (E_RNA)
where:
Base-Base interactions energy: -251.745
where: short stacking energy: -98.766
Base-Backbone interact. energy: -0.002
local terms energy: -88.814624
where:
bonds (distance) C4'-P energy: -17.232
bonds (distance) P-C4' energy: -20.536
flat angles C4'-P-C4' energy: -18.437
flat angles P-C4'-P energy: -11.407
tors. eta vs tors. theta energy: -21.203
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: 7
=====================================
Write number: 221
Temperature: 1.028571
Total energy: -321.736684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.736684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.736684 (E_RNA)
where:
Base-Base interactions energy: -230.971
where: short stacking energy: -91.402
Base-Backbone interact. energy: -1.215
local terms energy: -89.550140
where:
bonds (distance) C4'-P energy: -13.175
bonds (distance) P-C4' energy: -17.536
flat angles C4'-P-C4' energy: -19.741
flat angles P-C4'-P energy: -17.275
tors. eta vs tors. theta energy: -21.822
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: 221
Temperature: 1.092857
Total energy: -329.418167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.418167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.455987 (E_RNA)
where:
Base-Base interactions energy: -233.911
where: short stacking energy: -101.551
Base-Backbone interact. energy: -0.699
local terms energy: -94.846437
where:
bonds (distance) C4'-P energy: -17.788
bonds (distance) P-C4' energy: -19.170
flat angles C4'-P-C4' energy: -17.469
flat angles P-C4'-P energy: -12.235
tors. eta vs tors. theta energy: -28.184
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: 4
=====================================
Write number: 221
Temperature: 1.157143
Total energy: -307.224295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.224295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.228581 (E_RNA)
where:
Base-Base interactions energy: -224.236
where: short stacking energy: -86.905
Base-Backbone interact. energy: -0.529
local terms energy: -82.464324
where:
bonds (distance) C4'-P energy: -14.929
bonds (distance) P-C4' energy: -16.915
flat angles C4'-P-C4' energy: -18.843
flat angles P-C4'-P energy: -11.169
tors. eta vs tors. theta energy: -20.607
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: 2
=====================================
Write number: 221
Temperature: 1.221429
Total energy: -263.400533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.400533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.691997 (E_RNA)
where:
Base-Base interactions energy: -192.330
where: short stacking energy: -79.468
Base-Backbone interact. energy: -0.506
local terms energy: -70.855566
where:
bonds (distance) C4'-P energy: -13.848
bonds (distance) P-C4' energy: -10.127
flat angles C4'-P-C4' energy: -17.838
flat angles P-C4'-P energy: -12.460
tors. eta vs tors. theta energy: -16.583
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: 7, replica: 3
=====================================
Write number: 221
Temperature: 1.285714
Total energy: -250.387545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.387545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.494004 (E_RNA)
where:
Base-Base interactions energy: -176.889
where: short stacking energy: -73.468
Base-Backbone interact. energy: 1.048
local terms energy: -74.653060
where:
bonds (distance) C4'-P energy: -13.684
bonds (distance) P-C4' energy: -19.473
flat angles C4'-P-C4' energy: -15.444
flat angles P-C4'-P energy: -8.535
tors. eta vs tors. theta energy: -17.517
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: 8, replica: 6
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -222.747441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.747441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.668815 (E_RNA)
where:
Base-Base interactions energy: -155.052
where: short stacking energy: -53.933
Base-Backbone interact. energy: -0.313
local terms energy: -68.304619
where:
bonds (distance) C4'-P energy: -16.241
bonds (distance) P-C4' energy: -17.953
flat angles C4'-P-C4' energy: -11.547
flat angles P-C4'-P energy: -9.208
tors. eta vs tors. theta energy: -13.355
Dist. restrs. and SS energy: 0.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 222
Temperature: 0.900000
Total energy: -331.780775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.780775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.845020 (E_RNA)
where:
Base-Base interactions energy: -233.381
where: short stacking energy: -92.600
Base-Backbone interact. energy: -0.006
local terms energy: -98.457723
where:
bonds (distance) C4'-P energy: -19.227
bonds (distance) P-C4' energy: -18.244
flat angles C4'-P-C4' energy: -22.243
flat angles P-C4'-P energy: -15.823
tors. eta vs tors. theta energy: -22.921
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 222
Temperature: 0.964286
Total energy: -327.981836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.981836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.991750 (E_RNA)
where:
Base-Base interactions energy: -240.237
where: short stacking energy: -96.719
Base-Backbone interact. energy: -0.552
local terms energy: -87.201944
where:
bonds (distance) C4'-P energy: -15.143
bonds (distance) P-C4' energy: -19.369
flat angles C4'-P-C4' energy: -18.267
flat angles P-C4'-P energy: -10.717
tors. eta vs tors. theta energy: -23.707
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: 1
=====================================
Write number: 222
Temperature: 1.028571
Total energy: -318.202127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.202127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.335157 (E_RNA)
where:
Base-Base interactions energy: -219.790
where: short stacking energy: -85.590
Base-Backbone interact. energy: -0.620
local terms energy: -97.925424
where:
bonds (distance) C4'-P energy: -17.377
bonds (distance) P-C4' energy: -21.871
flat angles C4'-P-C4' energy: -20.799
flat angles P-C4'-P energy: -16.353
tors. eta vs tors. theta energy: -21.525
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 222
Temperature: 1.092857
Total energy: -302.353494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.353494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.625427 (E_RNA)
where:
Base-Base interactions energy: -216.105
where: short stacking energy: -74.944
Base-Backbone interact. energy: -0.198
local terms energy: -86.321948
where:
bonds (distance) C4'-P energy: -14.981
bonds (distance) P-C4' energy: -20.285
flat angles C4'-P-C4' energy: -17.339
flat angles P-C4'-P energy: -12.807
tors. eta vs tors. theta energy: -20.911
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 222
Temperature: 1.157143
Total energy: -306.838403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.838403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.939531 (E_RNA)
where:
Base-Base interactions energy: -214.515
where: short stacking energy: -80.305
Base-Backbone interact. energy: -0.723
local terms energy: -91.701750
where:
bonds (distance) C4'-P energy: -16.661
bonds (distance) P-C4' energy: -18.063
flat angles C4'-P-C4' energy: -19.373
flat angles P-C4'-P energy: -13.495
tors. eta vs tors. theta energy: -24.110
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: 2
=====================================
Write number: 222
Temperature: 1.221429
Total energy: -266.600030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.600030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.714211 (E_RNA)
where:
Base-Base interactions energy: -206.089
where: short stacking energy: -72.638
Base-Backbone interact. energy: -1.237
local terms energy: -59.387408
where:
bonds (distance) C4'-P energy: -9.795
bonds (distance) P-C4' energy: -18.755
flat angles C4'-P-C4' energy: -17.014
flat angles P-C4'-P energy: -3.593
tors. eta vs tors. theta energy: -10.230
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: 6
=====================================
Write number: 222
Temperature: 1.285714
Total energy: -213.184779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.184779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.069592 (E_RNA)
where:
Base-Base interactions energy: -149.867
where: short stacking energy: -48.941
Base-Backbone interact. energy: -0.066
local terms energy: -70.136053
where:
bonds (distance) C4'-P energy: -18.247
bonds (distance) P-C4' energy: -13.868
flat angles C4'-P-C4' energy: -16.281
flat angles P-C4'-P energy: -11.236
tors. eta vs tors. theta energy: -10.505
Dist. restrs. and SS energy: 6.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 222
Temperature: 1.350000
Total energy: -223.673872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.673872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.328876 (E_RNA)
where:
Base-Base interactions energy: -160.006
where: short stacking energy: -59.441
Base-Backbone interact. energy: -1.100
local terms energy: -65.222400
where:
bonds (distance) C4'-P energy: -20.221
bonds (distance) P-C4' energy: -18.970
flat angles C4'-P-C4' energy: -10.972
flat angles P-C4'-P energy: -7.009
tors. eta vs tors. theta energy: -8.050
Dist. restrs. and SS energy: 2.655 (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: 8
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -343.544776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.544776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.546050 (E_RNA)
where:
Base-Base interactions energy: -252.546
where: short stacking energy: -98.664
Base-Backbone interact. energy: -0.808
local terms energy: -90.192969
where:
bonds (distance) C4'-P energy: -17.765
bonds (distance) P-C4' energy: -18.364
flat angles C4'-P-C4' energy: -19.600
flat angles P-C4'-P energy: -9.657
tors. eta vs tors. theta energy: -24.807
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: 5
=====================================
Write number: 223
Temperature: 0.964286
Total energy: -330.036331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.036331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.036331 (E_RNA)
where:
Base-Base interactions energy: -229.329
where: short stacking energy: -88.096
Base-Backbone interact. energy: -0.460
local terms energy: -100.247120
where:
bonds (distance) C4'-P energy: -17.724
bonds (distance) P-C4' energy: -21.500
flat angles C4'-P-C4' energy: -22.779
flat angles P-C4'-P energy: -15.143
tors. eta vs tors. theta energy: -23.101
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: 1
=====================================
Write number: 223
Temperature: 1.028571
Total energy: -318.059440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.059440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.345453 (E_RNA)
where:
Base-Base interactions energy: -218.586
where: short stacking energy: -96.117
Base-Backbone interact. energy: -0.842
local terms energy: -98.917201
where:
bonds (distance) C4'-P energy: -17.244
bonds (distance) P-C4' energy: -21.331
flat angles C4'-P-C4' energy: -20.201
flat angles P-C4'-P energy: -17.578
tors. eta vs tors. theta energy: -22.563
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 223
Temperature: 1.092857
Total energy: -298.963498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.963498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.146784 (E_RNA)
where:
Base-Base interactions energy: -211.662
where: short stacking energy: -76.936
Base-Backbone interact. energy: -0.569
local terms energy: -86.915437
where:
bonds (distance) C4'-P energy: -18.599
bonds (distance) P-C4' energy: -17.568
flat angles C4'-P-C4' energy: -21.228
flat angles P-C4'-P energy: -12.831
tors. eta vs tors. theta energy: -16.690
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: 5, replica: 7
=====================================
Write number: 223
Temperature: 1.157143
Total energy: -302.900318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.900318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.024950 (E_RNA)
where:
Base-Base interactions energy: -220.424
where: short stacking energy: -95.792
Base-Backbone interact. energy: -0.425
local terms energy: -82.175384
where:
bonds (distance) C4'-P energy: -13.412
bonds (distance) P-C4' energy: -17.059
flat angles C4'-P-C4' energy: -15.513
flat angles P-C4'-P energy: -15.006
tors. eta vs tors. theta energy: -21.186
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: 6, replica: 2
=====================================
Write number: 223
Temperature: 1.221429
Total energy: -267.916723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.916723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.999231 (E_RNA)
where:
Base-Base interactions energy: -188.676
where: short stacking energy: -65.725
Base-Backbone interact. energy: -0.476
local terms energy: -78.847311
where:
bonds (distance) C4'-P energy: -13.953
bonds (distance) P-C4' energy: -20.806
flat angles C4'-P-C4' energy: -19.785
flat angles P-C4'-P energy: -12.406
tors. eta vs tors. theta energy: -11.897
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: 7, replica: 6
=====================================
Write number: 223
Temperature: 1.285714
Total energy: -203.962616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.962616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.213011 (E_RNA)
where:
Base-Base interactions energy: -129.157
where: short stacking energy: -52.941
Base-Backbone interact. energy: -0.131
local terms energy: -76.924209
where:
bonds (distance) C4'-P energy: -19.293
bonds (distance) P-C4' energy: -13.875
flat angles C4'-P-C4' energy: -19.866
flat angles P-C4'-P energy: -15.773
tors. eta vs tors. theta energy: -8.118
Dist. restrs. and SS energy: 2.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -196.077220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.077220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.242769 (E_RNA)
where:
Base-Base interactions energy: -129.525
where: short stacking energy: -48.130
Base-Backbone interact. energy: -0.661
local terms energy: -68.057314
where:
bonds (distance) C4'-P energy: -14.786
bonds (distance) P-C4' energy: -17.766
flat angles C4'-P-C4' energy: -14.633
flat angles P-C4'-P energy: -8.706
tors. eta vs tors. theta energy: -12.166
Dist. restrs. and SS energy: 2.166 (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: 8
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -350.368937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.368937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.480131 (E_RNA)
where:
Base-Base interactions energy: -258.857
where: short stacking energy: -100.608
Base-Backbone interact. energy: 0.593
local terms energy: -92.215410
where:
bonds (distance) C4'-P energy: -15.609
bonds (distance) P-C4' energy: -19.894
flat angles C4'-P-C4' energy: -19.223
flat angles P-C4'-P energy: -16.827
tors. eta vs tors. theta energy: -20.662
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: 5
=====================================
Write number: 224
Temperature: 0.964286
Total energy: -331.722841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.722841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.787313 (E_RNA)
where:
Base-Base interactions energy: -242.208
where: short stacking energy: -89.243
Base-Backbone interact. energy: -0.603
local terms energy: -88.976646
where:
bonds (distance) C4'-P energy: -15.920
bonds (distance) P-C4' energy: -19.340
flat angles C4'-P-C4' energy: -20.358
flat angles P-C4'-P energy: -12.480
tors. eta vs tors. theta energy: -20.879
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: 1
=====================================
Write number: 224
Temperature: 1.028571
Total energy: -325.507127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.507127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.553104 (E_RNA)
where:
Base-Base interactions energy: -223.274
where: short stacking energy: -94.045
Base-Backbone interact. energy: -0.362
local terms energy: -101.917073
where:
bonds (distance) C4'-P energy: -21.873
bonds (distance) P-C4' energy: -21.268
flat angles C4'-P-C4' energy: -19.773
flat angles P-C4'-P energy: -10.276
tors. eta vs tors. theta energy: -28.727
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: 4
=====================================
Write number: 224
Temperature: 1.092857
Total energy: -307.454574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.454574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.554510 (E_RNA)
where:
Base-Base interactions energy: -222.332
where: short stacking energy: -95.991
Base-Backbone interact. energy: -0.888
local terms energy: -84.334530
where:
bonds (distance) C4'-P energy: -15.688
bonds (distance) P-C4' energy: -15.561
flat angles C4'-P-C4' energy: -20.940
flat angles P-C4'-P energy: -11.768
tors. eta vs tors. theta energy: -20.377
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 224
Temperature: 1.157143
Total energy: -294.675270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.675270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.048656 (E_RNA)
where:
Base-Base interactions energy: -220.063
where: short stacking energy: -90.846
Base-Backbone interact. energy: 0.958
local terms energy: -75.943491
where:
bonds (distance) C4'-P energy: -17.050
bonds (distance) P-C4' energy: -8.702
flat angles C4'-P-C4' energy: -17.527
flat angles P-C4'-P energy: -9.123
tors. eta vs tors. theta energy: -23.542
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 224
Temperature: 1.221429
Total energy: -272.921536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.921536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.001097 (E_RNA)
where:
Base-Base interactions energy: -202.334
where: short stacking energy: -73.561
Base-Backbone interact. energy: -0.941
local terms energy: -69.726180
where:
bonds (distance) C4'-P energy: -11.655
bonds (distance) P-C4' energy: -17.485
flat angles C4'-P-C4' energy: -19.477
flat angles P-C4'-P energy: -7.642
tors. eta vs tors. theta energy: -13.467
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: 3
=====================================
Write number: 224
Temperature: 1.285714
Total energy: -204.794943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.794943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.366162 (E_RNA)
where:
Base-Base interactions energy: -140.264
where: short stacking energy: -57.549
Base-Backbone interact. energy: -1.332
local terms energy: -65.769881
where:
bonds (distance) C4'-P energy: -5.876
bonds (distance) P-C4' energy: -13.192
flat angles C4'-P-C4' energy: -18.942
flat angles P-C4'-P energy: -13.748
tors. eta vs tors. theta energy: -14.012
Dist. restrs. and SS energy: 2.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -192.948702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.948702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.142769 (E_RNA)
where:
Base-Base interactions energy: -133.001
where: short stacking energy: -48.367
Base-Backbone interact. energy: 1.182
local terms energy: -70.322871
where:
bonds (distance) C4'-P energy: -17.690
bonds (distance) P-C4' energy: -22.409
flat angles C4'-P-C4' energy: -14.886
flat angles P-C4'-P energy: -10.330
tors. eta vs tors. theta energy: -5.009
Dist. restrs. and SS energy: 9.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 225
Temperature: 0.900000
Total energy: -343.641101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.641101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.795848 (E_RNA)
where:
Base-Base interactions energy: -253.386
where: short stacking energy: -98.943
Base-Backbone interact. energy: 1.066
local terms energy: -91.475837
where:
bonds (distance) C4'-P energy: -17.899
bonds (distance) P-C4' energy: -21.203
flat angles C4'-P-C4' energy: -18.056
flat angles P-C4'-P energy: -14.084
tors. eta vs tors. theta energy: -20.234
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: 225
Temperature: 0.964286
Total energy: -339.396756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.396756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.522060 (E_RNA)
where:
Base-Base interactions energy: -238.858
where: short stacking energy: -94.499
Base-Backbone interact. energy: -0.381
local terms energy: -100.282130
where:
bonds (distance) C4'-P energy: -13.740
bonds (distance) P-C4' energy: -21.750
flat angles C4'-P-C4' energy: -23.924
flat angles P-C4'-P energy: -16.469
tors. eta vs tors. theta energy: -24.399
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: 3, replica: 1
=====================================
Write number: 225
Temperature: 1.028571
Total energy: -323.829610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.829610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.829610 (E_RNA)
where:
Base-Base interactions energy: -226.159
where: short stacking energy: -95.425
Base-Backbone interact. energy: -0.542
local terms energy: -97.128279
where:
bonds (distance) C4'-P energy: -14.838
bonds (distance) P-C4' energy: -19.278
flat angles C4'-P-C4' energy: -22.716
flat angles P-C4'-P energy: -15.233
tors. eta vs tors. theta energy: -25.063
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: 225
Temperature: 1.092857
Total energy: -299.041094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.041094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.280040 (E_RNA)
where:
Base-Base interactions energy: -212.822
where: short stacking energy: -87.049
Base-Backbone interact. energy: -0.279
local terms energy: -86.178740
where:
bonds (distance) C4'-P energy: -10.679
bonds (distance) P-C4' energy: -17.387
flat angles C4'-P-C4' energy: -19.970
flat angles P-C4'-P energy: -13.660
tors. eta vs tors. theta energy: -24.483
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 225
Temperature: 1.157143
Total energy: -296.734874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.734874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.949763 (E_RNA)
where:
Base-Base interactions energy: -209.534
where: short stacking energy: -85.102
Base-Backbone interact. energy: -0.456
local terms energy: -86.959865
where:
bonds (distance) C4'-P energy: -18.593
bonds (distance) P-C4' energy: -13.110
flat angles C4'-P-C4' energy: -22.452
flat angles P-C4'-P energy: -12.252
tors. eta vs tors. theta energy: -20.553
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: 6, replica: 2
=====================================
Write number: 225
Temperature: 1.221429
Total energy: -267.543067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.543067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.571409 (E_RNA)
where:
Base-Base interactions energy: -192.438
where: short stacking energy: -64.922
Base-Backbone interact. energy: -1.157
local terms energy: -73.976554
where:
bonds (distance) C4'-P energy: -16.587
bonds (distance) P-C4' energy: -20.873
flat angles C4'-P-C4' energy: -17.483
flat angles P-C4'-P energy: -9.766
tors. eta vs tors. theta energy: -9.268
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: 3
=====================================
Write number: 225
Temperature: 1.285714
Total energy: -236.753225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.753225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.201146 (E_RNA)
where:
Base-Base interactions energy: -172.160
where: short stacking energy: -70.450
Base-Backbone interact. energy: -0.423
local terms energy: -65.618367
where:
bonds (distance) C4'-P energy: -14.483
bonds (distance) P-C4' energy: -13.158
flat angles C4'-P-C4' energy: -15.623
flat angles P-C4'-P energy: -3.364
tors. eta vs tors. theta energy: -18.990
Dist. restrs. and SS energy: 1.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 225
Temperature: 1.350000
Total energy: -183.687459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.687459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.208674 (E_RNA)
where:
Base-Base interactions energy: -124.763
where: short stacking energy: -42.786
Base-Backbone interact. energy: 0.075
local terms energy: -65.520854
where:
bonds (distance) C4'-P energy: -14.019
bonds (distance) P-C4' energy: -17.988
flat angles C4'-P-C4' energy: -17.104
flat angles P-C4'-P energy: -8.585
tors. eta vs tors. theta energy: -7.826
Dist. restrs. and SS energy: 6.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -342.262355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.262355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.312738 (E_RNA)
where:
Base-Base interactions energy: -247.293
where: short stacking energy: -98.277
Base-Backbone interact. energy: -1.015
local terms energy: -94.004539
where:
bonds (distance) C4'-P energy: -19.550
bonds (distance) P-C4' energy: -22.577
flat angles C4'-P-C4' energy: -19.030
flat angles P-C4'-P energy: -10.591
tors. eta vs tors. theta energy: -22.257
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: 226
Temperature: 0.964286
Total energy: -329.408703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.408703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.432888 (E_RNA)
where:
Base-Base interactions energy: -245.558
where: short stacking energy: -97.024
Base-Backbone interact. energy: -0.199
local terms energy: -83.676293
where:
bonds (distance) C4'-P energy: -13.869
bonds (distance) P-C4' energy: -16.928
flat angles C4'-P-C4' energy: -19.432
flat angles P-C4'-P energy: -13.617
tors. eta vs tors. theta energy: -19.831
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: 1
=====================================
Write number: 226
Temperature: 1.028571
Total energy: -320.062924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.062924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.128399 (E_RNA)
where:
Base-Base interactions energy: -228.241
where: short stacking energy: -88.308
Base-Backbone interact. energy: -0.664
local terms energy: -91.222847
where:
bonds (distance) C4'-P energy: -14.194
bonds (distance) P-C4' energy: -20.063
flat angles C4'-P-C4' energy: -18.837
flat angles P-C4'-P energy: -15.129
tors. eta vs tors. theta energy: -23.000
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: 7
=====================================
Write number: 226
Temperature: 1.092857
Total energy: -323.550754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.550754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.627300 (E_RNA)
where:
Base-Base interactions energy: -225.731
where: short stacking energy: -87.708
Base-Backbone interact. energy: -1.097
local terms energy: -96.799060
where:
bonds (distance) C4'-P energy: -15.758
bonds (distance) P-C4' energy: -17.463
flat angles C4'-P-C4' energy: -18.912
flat angles P-C4'-P energy: -18.233
tors. eta vs tors. theta energy: -26.433
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: 226
Temperature: 1.157143
Total energy: -277.704121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.704121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.923308 (E_RNA)
where:
Base-Base interactions energy: -196.861
where: short stacking energy: -72.747
Base-Backbone interact. energy: -1.356
local terms energy: -79.706418
where:
bonds (distance) C4'-P energy: -19.621
bonds (distance) P-C4' energy: -13.441
flat angles C4'-P-C4' energy: -16.129
flat angles P-C4'-P energy: -14.685
tors. eta vs tors. theta energy: -15.831
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: 4
=====================================
Write number: 226
Temperature: 1.221429
Total energy: -284.319295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.319295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.800417 (E_RNA)
where:
Base-Base interactions energy: -196.674
where: short stacking energy: -75.269
Base-Backbone interact. energy: -0.746
local terms energy: -87.379502
where:
bonds (distance) C4'-P energy: -19.356
bonds (distance) P-C4' energy: -13.247
flat angles C4'-P-C4' energy: -19.252
flat angles P-C4'-P energy: -12.860
tors. eta vs tors. theta energy: -22.664
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 226
Temperature: 1.285714
Total energy: -223.917539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.917539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.765277 (E_RNA)
where:
Base-Base interactions energy: -149.009
where: short stacking energy: -56.427
Base-Backbone interact. energy: -0.663
local terms energy: -76.093009
where:
bonds (distance) C4'-P energy: -13.058
bonds (distance) P-C4' energy: -16.732
flat angles C4'-P-C4' energy: -15.403
flat angles P-C4'-P energy: -9.443
tors. eta vs tors. theta energy: -21.457
Dist. restrs. and SS energy: 1.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 226
Temperature: 1.350000
Total energy: -213.758046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.758046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.835819 (E_RNA)
where:
Base-Base interactions energy: -135.850
where: short stacking energy: -49.504
Base-Backbone interact. energy: 0.815
local terms energy: -86.800533
where:
bonds (distance) C4'-P energy: -21.309
bonds (distance) P-C4' energy: -21.249
flat angles C4'-P-C4' energy: -21.380
flat angles P-C4'-P energy: -13.220
tors. eta vs tors. theta energy: -9.641
Dist. restrs. and SS energy: 8.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 227
Temperature: 0.900000
Total energy: -347.090809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.090809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.243211 (E_RNA)
where:
Base-Base interactions energy: -243.563
where: short stacking energy: -103.745
Base-Backbone interact. energy: -0.919
local terms energy: -102.761173
where:
bonds (distance) C4'-P energy: -19.857
bonds (distance) P-C4' energy: -22.702
flat angles C4'-P-C4' energy: -22.654
flat angles P-C4'-P energy: -12.876
tors. eta vs tors. theta energy: -24.672
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: 227
Temperature: 0.964286
Total energy: -338.852479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.852479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.872396 (E_RNA)
where:
Base-Base interactions energy: -246.297
where: short stacking energy: -93.291
Base-Backbone interact. energy: -0.179
local terms energy: -92.396515
where:
bonds (distance) C4'-P energy: -17.704
bonds (distance) P-C4' energy: -21.076
flat angles C4'-P-C4' energy: -16.861
flat angles P-C4'-P energy: -14.813
tors. eta vs tors. theta energy: -21.942
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: 1
=====================================
Write number: 227
Temperature: 1.028571
Total energy: -322.702297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.702297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.874351 (E_RNA)
where:
Base-Base interactions energy: -225.279
where: short stacking energy: -84.066
Base-Backbone interact. energy: -0.293
local terms energy: -97.302372
where:
bonds (distance) C4'-P energy: -16.379
bonds (distance) P-C4' energy: -18.082
flat angles C4'-P-C4' energy: -21.481
flat angles P-C4'-P energy: -16.445
tors. eta vs tors. theta energy: -24.915
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 227
Temperature: 1.092857
Total energy: -315.035742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.035742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.089289 (E_RNA)
where:
Base-Base interactions energy: -219.198
where: short stacking energy: -86.458
Base-Backbone interact. energy: 0.314
local terms energy: -96.205002
where:
bonds (distance) C4'-P energy: -16.279
bonds (distance) P-C4' energy: -20.855
flat angles C4'-P-C4' energy: -19.333
flat angles P-C4'-P energy: -16.185
tors. eta vs tors. theta energy: -23.552
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: 2
=====================================
Write number: 227
Temperature: 1.157143
Total energy: -262.037884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.037884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.117164 (E_RNA)
where:
Base-Base interactions energy: -192.153
where: short stacking energy: -75.843
Base-Backbone interact. energy: 2.381
local terms energy: -72.345835
where:
bonds (distance) C4'-P energy: -15.109
bonds (distance) P-C4' energy: -14.122
flat angles C4'-P-C4' energy: -16.264
flat angles P-C4'-P energy: -12.396
tors. eta vs tors. theta energy: -14.455
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: 6, replica: 4
=====================================
Write number: 227
Temperature: 1.221429
Total energy: -297.645226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.645226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.102384 (E_RNA)
where:
Base-Base interactions energy: -215.597
where: short stacking energy: -85.307
Base-Backbone interact. energy: 1.060
local terms energy: -83.565581
where:
bonds (distance) C4'-P energy: -11.292
bonds (distance) P-C4' energy: -13.411
flat angles C4'-P-C4' energy: -20.173
flat angles P-C4'-P energy: -14.879
tors. eta vs tors. theta energy: -23.811
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: 7, replica: 3
=====================================
Write number: 227
Temperature: 1.285714
Total energy: -202.177515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.177515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.598871 (E_RNA)
where:
Base-Base interactions energy: -133.560
where: short stacking energy: -51.461
Base-Backbone interact. energy: -0.299
local terms energy: -75.740344
where:
bonds (distance) C4'-P energy: -17.993
bonds (distance) P-C4' energy: -15.632
flat angles C4'-P-C4' energy: -20.108
flat angles P-C4'-P energy: -7.459
tors. eta vs tors. theta energy: -14.549
Dist. restrs. and SS energy: 7.421 (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: 227
Temperature: 1.350000
Total energy: -203.922141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.922141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.880661 (E_RNA)
where:
Base-Base interactions energy: -147.973
where: short stacking energy: -68.216
Base-Backbone interact. energy: -0.362
local terms energy: -65.545689
where:
bonds (distance) C4'-P energy: -11.180
bonds (distance) P-C4' energy: -11.960
flat angles C4'-P-C4' energy: -19.438
flat angles P-C4'-P energy: -2.969
tors. eta vs tors. theta energy: -19.999
Dist. restrs. and SS energy: 9.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 228
Temperature: 0.900000
Total energy: -346.993391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.993391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.113030 (E_RNA)
where:
Base-Base interactions energy: -249.698
where: short stacking energy: -100.079
Base-Backbone interact. energy: -0.758
local terms energy: -96.657725
where:
bonds (distance) C4'-P energy: -15.158
bonds (distance) P-C4' energy: -19.797
flat angles C4'-P-C4' energy: -20.897
flat angles P-C4'-P energy: -14.601
tors. eta vs tors. theta energy: -26.205
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: 8
=====================================
Write number: 228
Temperature: 0.964286
Total energy: -319.728610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.728610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.743784 (E_RNA)
where:
Base-Base interactions energy: -231.330
where: short stacking energy: -88.720
Base-Backbone interact. energy: -0.102
local terms energy: -88.311278
where:
bonds (distance) C4'-P energy: -20.212
bonds (distance) P-C4' energy: -18.750
flat angles C4'-P-C4' energy: -16.587
flat angles P-C4'-P energy: -12.287
tors. eta vs tors. theta energy: -20.475
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: 228
Temperature: 1.028571
Total energy: -314.448152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.448152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.557777 (E_RNA)
where:
Base-Base interactions energy: -220.035
where: short stacking energy: -88.737
Base-Backbone interact. energy: -0.471
local terms energy: -94.051024
where:
bonds (distance) C4'-P energy: -17.737
bonds (distance) P-C4' energy: -14.608
flat angles C4'-P-C4' energy: -21.998
flat angles P-C4'-P energy: -16.926
tors. eta vs tors. theta energy: -22.782
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: 1
=====================================
Write number: 228
Temperature: 1.092857
Total energy: -316.659573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.659573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.694698 (E_RNA)
where:
Base-Base interactions energy: -225.242
where: short stacking energy: -84.764
Base-Backbone interact. energy: -0.423
local terms energy: -91.029864
where:
bonds (distance) C4'-P energy: -15.563
bonds (distance) P-C4' energy: -17.923
flat angles C4'-P-C4' energy: -18.993
flat angles P-C4'-P energy: -12.542
tors. eta vs tors. theta energy: -26.009
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: 228
Temperature: 1.157143
Total energy: -308.527865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.527865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.683781 (E_RNA)
where:
Base-Base interactions energy: -217.719
where: short stacking energy: -83.510
Base-Backbone interact. energy: -0.204
local terms energy: -90.761061
where:
bonds (distance) C4'-P energy: -14.148
bonds (distance) P-C4' energy: -18.508
flat angles C4'-P-C4' energy: -20.183
flat angles P-C4'-P energy: -15.737
tors. eta vs tors. theta energy: -22.185
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: 228
Temperature: 1.221429
Total energy: -266.254445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.254445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.366103 (E_RNA)
where:
Base-Base interactions energy: -204.283
where: short stacking energy: -76.263
Base-Backbone interact. energy: -0.963
local terms energy: -61.119550
where:
bonds (distance) C4'-P energy: -13.315
bonds (distance) P-C4' energy: -15.125
flat angles C4'-P-C4' energy: -12.704
flat angles P-C4'-P energy: -4.832
tors. eta vs tors. theta energy: -15.144
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: 228
Temperature: 1.285714
Total energy: -191.179934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.179934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.939155 (E_RNA)
where:
Base-Base interactions energy: -126.524
where: short stacking energy: -56.180
Base-Backbone interact. energy: -0.779
local terms energy: -75.635967
where:
bonds (distance) C4'-P energy: -17.337
bonds (distance) P-C4' energy: -18.118
flat angles C4'-P-C4' energy: -17.656
flat angles P-C4'-P energy: -12.161
tors. eta vs tors. theta energy: -10.364
Dist. restrs. and SS energy: 11.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -211.798397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.798397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.786327 (E_RNA)
where:
Base-Base interactions energy: -144.775
where: short stacking energy: -60.334
Base-Backbone interact. energy: 0.339
local terms energy: -70.349927
where:
bonds (distance) C4'-P energy: -19.487
bonds (distance) P-C4' energy: -17.511
flat angles C4'-P-C4' energy: -15.747
flat angles P-C4'-P energy: -7.369
tors. eta vs tors. theta energy: -10.236
Dist. restrs. and SS energy: 2.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 229
Temperature: 0.900000
Total energy: -330.941150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.941150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.047124 (E_RNA)
where:
Base-Base interactions energy: -234.547
where: short stacking energy: -93.543
Base-Backbone interact. energy: -0.371
local terms energy: -96.129297
where:
bonds (distance) C4'-P energy: -20.346
bonds (distance) P-C4' energy: -18.753
flat angles C4'-P-C4' energy: -21.015
flat angles P-C4'-P energy: -12.434
tors. eta vs tors. theta energy: -23.580
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: 229
Temperature: 0.964286
Total energy: -314.542534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.542534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.099335 (E_RNA)
where:
Base-Base interactions energy: -218.394
where: short stacking energy: -90.132
Base-Backbone interact. energy: 1.173
local terms energy: -97.877902
where:
bonds (distance) C4'-P energy: -18.453
bonds (distance) P-C4' energy: -17.256
flat angles C4'-P-C4' energy: -21.918
flat angles P-C4'-P energy: -13.841
tors. eta vs tors. theta energy: -26.409
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 229
Temperature: 1.028571
Total energy: -321.701581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.701581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.715372 (E_RNA)
where:
Base-Base interactions energy: -239.792
where: short stacking energy: -86.494
Base-Backbone interact. energy: 0.099
local terms energy: -82.022362
where:
bonds (distance) C4'-P energy: -18.590
bonds (distance) P-C4' energy: -14.558
flat angles C4'-P-C4' energy: -15.253
flat angles P-C4'-P energy: -13.476
tors. eta vs tors. theta energy: -20.145
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: 4
=====================================
Write number: 229
Temperature: 1.092857
Total energy: -298.740241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.740241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.043147 (E_RNA)
where:
Base-Base interactions energy: -212.911
where: short stacking energy: -80.313
Base-Backbone interact. energy: -1.274
local terms energy: -84.857968
where:
bonds (distance) C4'-P energy: -14.122
bonds (distance) P-C4' energy: -14.007
flat angles C4'-P-C4' energy: -18.077
flat angles P-C4'-P energy: -16.576
tors. eta vs tors. theta energy: -22.077
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 229
Temperature: 1.157143
Total energy: -314.254365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.254365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.382450 (E_RNA)
where:
Base-Base interactions energy: -228.389
where: short stacking energy: -90.356
Base-Backbone interact. energy: -0.543
local terms energy: -85.450487
where:
bonds (distance) C4'-P energy: -17.981
bonds (distance) P-C4' energy: -15.785
flat angles C4'-P-C4' energy: -20.155
flat angles P-C4'-P energy: -7.178
tors. eta vs tors. theta energy: -24.351
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: 2
=====================================
Write number: 229
Temperature: 1.221429
Total energy: -247.804447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.804447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.247627 (E_RNA)
where:
Base-Base interactions energy: -178.476
where: short stacking energy: -72.785
Base-Backbone interact. energy: -0.452
local terms energy: -70.319110
where:
bonds (distance) C4'-P energy: -14.790
bonds (distance) P-C4' energy: -18.952
flat angles C4'-P-C4' energy: -17.803
flat angles P-C4'-P energy: -8.299
tors. eta vs tors. theta energy: -10.476
Dist. restrs. and SS energy: 1.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 229
Temperature: 1.285714
Total energy: -199.782803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.782803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.394005 (E_RNA)
where:
Base-Base interactions energy: -150.986
where: short stacking energy: -52.905
Base-Backbone interact. energy: 1.795
local terms energy: -56.202047
where:
bonds (distance) C4'-P energy: -12.339
bonds (distance) P-C4' energy: -6.525
flat angles C4'-P-C4' energy: -13.768
flat angles P-C4'-P energy: -12.082
tors. eta vs tors. theta energy: -11.488
Dist. restrs. and SS energy: 5.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -208.073057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.073057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.355117 (E_RNA)
where:
Base-Base interactions energy: -142.519
where: short stacking energy: -62.063
Base-Backbone interact. energy: -0.107
local terms energy: -69.729526
where:
bonds (distance) C4'-P energy: -18.830
bonds (distance) P-C4' energy: -21.662
flat angles C4'-P-C4' energy: -9.257
flat angles P-C4'-P energy: -11.777
tors. eta vs tors. theta energy: -8.205
Dist. restrs. and SS energy: 4.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 230
Temperature: 0.900000
Total energy: -331.569382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.569382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.745614 (E_RNA)
where:
Base-Base interactions energy: -235.307
where: short stacking energy: -94.889
Base-Backbone interact. energy: -0.561
local terms energy: -95.877603
where:
bonds (distance) C4'-P energy: -15.953
bonds (distance) P-C4' energy: -17.608
flat angles C4'-P-C4' energy: -22.643
flat angles P-C4'-P energy: -16.347
tors. eta vs tors. theta energy: -23.327
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: 7
=====================================
Write number: 230
Temperature: 0.964286
Total energy: -320.963812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.963812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.116770 (E_RNA)
where:
Base-Base interactions energy: -227.183
where: short stacking energy: -90.783
Base-Backbone interact. energy: -0.557
local terms energy: -93.376313
where:
bonds (distance) C4'-P energy: -14.599
bonds (distance) P-C4' energy: -22.843
flat angles C4'-P-C4' energy: -16.151
flat angles P-C4'-P energy: -14.653
tors. eta vs tors. theta energy: -25.130
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: 230
Temperature: 1.028571
Total energy: -302.471119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.471119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.791595 (E_RNA)
where:
Base-Base interactions energy: -211.669
where: short stacking energy: -79.538
Base-Backbone interact. energy: -1.220
local terms energy: -89.902655
where:
bonds (distance) C4'-P energy: -20.680
bonds (distance) P-C4' energy: -20.544
flat angles C4'-P-C4' energy: -20.178
flat angles P-C4'-P energy: -13.088
tors. eta vs tors. theta energy: -15.413
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: 8
=====================================
Write number: 230
Temperature: 1.092857
Total energy: -322.414571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.414571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.530404 (E_RNA)
where:
Base-Base interactions energy: -236.894
where: short stacking energy: -98.588
Base-Backbone interact. energy: -0.337
local terms energy: -85.299647
where:
bonds (distance) C4'-P energy: -16.368
bonds (distance) P-C4' energy: -13.899
flat angles C4'-P-C4' energy: -20.474
flat angles P-C4'-P energy: -13.368
tors. eta vs tors. theta energy: -21.191
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: 1
=====================================
Write number: 230
Temperature: 1.157143
Total energy: -308.814028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.814028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.294535 (E_RNA)
where:
Base-Base interactions energy: -216.046
where: short stacking energy: -89.971
Base-Backbone interact. energy: -0.494
local terms energy: -92.754750
where:
bonds (distance) C4'-P energy: -21.160
bonds (distance) P-C4' energy: -15.649
flat angles C4'-P-C4' energy: -21.356
flat angles P-C4'-P energy: -11.817
tors. eta vs tors. theta energy: -22.773
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 230
Temperature: 1.221429
Total energy: -252.685938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.685938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.728345 (E_RNA)
where:
Base-Base interactions energy: -188.985
where: short stacking energy: -69.525
Base-Backbone interact. energy: -0.728
local terms energy: -63.015608
where:
bonds (distance) C4'-P energy: -19.083
bonds (distance) P-C4' energy: -9.324
flat angles C4'-P-C4' energy: -14.850
flat angles P-C4'-P energy: -9.819
tors. eta vs tors. theta energy: -9.940
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: 7, replica: 3
=====================================
Write number: 230
Temperature: 1.285714
Total energy: -222.894055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.894055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.811371 (E_RNA)
where:
Base-Base interactions energy: -152.687
where: short stacking energy: -52.526
Base-Backbone interact. energy: -0.216
local terms energy: -70.908321
where:
bonds (distance) C4'-P energy: -18.019
bonds (distance) P-C4' energy: -20.077
flat angles C4'-P-C4' energy: -10.423
flat angles P-C4'-P energy: -12.086
tors. eta vs tors. theta energy: -10.302
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: 8, replica: 6
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -180.587067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.587067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.839311 (E_RNA)
where:
Base-Base interactions energy: -123.723
where: short stacking energy: -57.015
Base-Backbone interact. energy: -1.156
local terms energy: -62.960809
where:
bonds (distance) C4'-P energy: -12.597
bonds (distance) P-C4' energy: -16.653
flat angles C4'-P-C4' energy: -14.547
flat angles P-C4'-P energy: -9.758
tors. eta vs tors. theta energy: -9.406
Dist. restrs. and SS energy: 7.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 231
Temperature: 0.900000
Total energy: -339.864568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.864568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.889096 (E_RNA)
where:
Base-Base interactions energy: -241.124
where: short stacking energy: -98.474
Base-Backbone interact. energy: -0.168
local terms energy: -98.597169
where:
bonds (distance) C4'-P energy: -17.563
bonds (distance) P-C4' energy: -21.567
flat angles C4'-P-C4' energy: -18.183
flat angles P-C4'-P energy: -18.982
tors. eta vs tors. theta energy: -22.302
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: 7
=====================================
Write number: 231
Temperature: 0.964286
Total energy: -331.641530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.641530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.861009 (E_RNA)
where:
Base-Base interactions energy: -230.396
where: short stacking energy: -92.030
Base-Backbone interact. energy: -0.324
local terms energy: -101.141534
where:
bonds (distance) C4'-P energy: -19.177
bonds (distance) P-C4' energy: -22.118
flat angles C4'-P-C4' energy: -18.955
flat angles P-C4'-P energy: -14.647
tors. eta vs tors. theta energy: -26.245
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 231
Temperature: 1.028571
Total energy: -297.758472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.758472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.144029 (E_RNA)
where:
Base-Base interactions energy: -218.944
where: short stacking energy: -82.921
Base-Backbone interact. energy: -0.389
local terms energy: -78.811210
where:
bonds (distance) C4'-P energy: -17.981
bonds (distance) P-C4' energy: -17.847
flat angles C4'-P-C4' energy: -18.918
flat angles P-C4'-P energy: -7.196
tors. eta vs tors. theta energy: -16.868
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 231
Temperature: 1.092857
Total energy: -311.098079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.098079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.329026 (E_RNA)
where:
Base-Base interactions energy: -230.969
where: short stacking energy: -95.672
Base-Backbone interact. energy: -0.188
local terms energy: -80.171675
where:
bonds (distance) C4'-P energy: -15.970
bonds (distance) P-C4' energy: -13.595
flat angles C4'-P-C4' energy: -17.957
flat angles P-C4'-P energy: -9.773
tors. eta vs tors. theta energy: -22.876
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: 5, replica: 1
=====================================
Write number: 231
Temperature: 1.157143
Total energy: -299.700713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.700713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.160379 (E_RNA)
where:
Base-Base interactions energy: -213.839
where: short stacking energy: -83.341
Base-Backbone interact. energy: -0.140
local terms energy: -86.180650
where:
bonds (distance) C4'-P energy: -19.195
bonds (distance) P-C4' energy: -18.918
flat angles C4'-P-C4' energy: -16.007
flat angles P-C4'-P energy: -15.170
tors. eta vs tors. theta energy: -16.891
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 231
Temperature: 1.221429
Total energy: -232.464329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.464329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.432173 (E_RNA)
where:
Base-Base interactions energy: -159.607
where: short stacking energy: -75.376
Base-Backbone interact. energy: -0.058
local terms energy: -80.767279
where:
bonds (distance) C4'-P energy: -6.652
bonds (distance) P-C4' energy: -17.982
flat angles C4'-P-C4' energy: -22.934
flat angles P-C4'-P energy: -15.483
tors. eta vs tors. theta energy: -17.717
Dist. restrs. and SS energy: 7.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 231
Temperature: 1.285714
Total energy: -229.278641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.278641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.834170 (E_RNA)
where:
Base-Base interactions energy: -166.257
where: short stacking energy: -65.490
Base-Backbone interact. energy: -0.618
local terms energy: -66.958553
where:
bonds (distance) C4'-P energy: -9.917
bonds (distance) P-C4' energy: -15.041
flat angles C4'-P-C4' energy: -11.619
flat angles P-C4'-P energy: -13.245
tors. eta vs tors. theta energy: -17.137
Dist. restrs. and SS energy: 4.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -172.931502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.931502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.603557 (E_RNA)
where:
Base-Base interactions energy: -122.693
where: short stacking energy: -46.586
Base-Backbone interact. energy: 0.159
local terms energy: -62.070132
where:
bonds (distance) C4'-P energy: -12.452
bonds (distance) P-C4' energy: -20.429
flat angles C4'-P-C4' energy: -14.485
flat angles P-C4'-P energy: -9.593
tors. eta vs tors. theta energy: -5.110
Dist. restrs. and SS energy: 11.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -335.105832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.105832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.238984 (E_RNA)
where:
Base-Base interactions energy: -236.077
where: short stacking energy: -93.783
Base-Backbone interact. energy: 0.776
local terms energy: -99.937373
where:
bonds (distance) C4'-P energy: -18.574
bonds (distance) P-C4' energy: -19.487
flat angles C4'-P-C4' energy: -19.010
flat angles P-C4'-P energy: -16.319
tors. eta vs tors. theta energy: -26.548
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: 5
=====================================
Write number: 232
Temperature: 0.964286
Total energy: -327.946361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.946361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.104086 (E_RNA)
where:
Base-Base interactions energy: -236.355
where: short stacking energy: -92.114
Base-Backbone interact. energy: -0.207
local terms energy: -91.541611
where:
bonds (distance) C4'-P energy: -14.555
bonds (distance) P-C4' energy: -20.657
flat angles C4'-P-C4' energy: -16.228
flat angles P-C4'-P energy: -16.573
tors. eta vs tors. theta energy: -23.528
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: 232
Temperature: 1.028571
Total energy: -323.133818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.133818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.453901 (E_RNA)
where:
Base-Base interactions energy: -226.136
where: short stacking energy: -94.576
Base-Backbone interact. energy: 1.166
local terms energy: -98.483999
where:
bonds (distance) C4'-P energy: -20.641
bonds (distance) P-C4' energy: -22.750
flat angles C4'-P-C4' energy: -17.495
flat angles P-C4'-P energy: -14.767
tors. eta vs tors. theta energy: -22.831
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: 232
Temperature: 1.092857
Total energy: -294.407205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.407205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.430770 (E_RNA)
where:
Base-Base interactions energy: -210.869
where: short stacking energy: -74.507
Base-Backbone interact. energy: -1.681
local terms energy: -81.880607
where:
bonds (distance) C4'-P energy: -13.106
bonds (distance) P-C4' energy: -15.727
flat angles C4'-P-C4' energy: -20.266
flat angles P-C4'-P energy: -15.877
tors. eta vs tors. theta energy: -16.905
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: 232
Temperature: 1.157143
Total energy: -297.755264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.755264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.850161 (E_RNA)
where:
Base-Base interactions energy: -213.764
where: short stacking energy: -84.113
Base-Backbone interact. energy: 0.067
local terms energy: -84.152821
where:
bonds (distance) C4'-P energy: -12.404
bonds (distance) P-C4' energy: -18.319
flat angles C4'-P-C4' energy: -18.078
flat angles P-C4'-P energy: -14.736
tors. eta vs tors. theta energy: -20.615
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: 6, replica: 3
=====================================
Write number: 232
Temperature: 1.221429
Total energy: -220.905565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.905565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.044844 (E_RNA)
where:
Base-Base interactions energy: -152.798
where: short stacking energy: -63.542
Base-Backbone interact. energy: -1.301
local terms energy: -70.945313
where:
bonds (distance) C4'-P energy: -11.444
bonds (distance) P-C4' energy: -19.689
flat angles C4'-P-C4' energy: -17.272
flat angles P-C4'-P energy: -10.560
tors. eta vs tors. theta energy: -11.981
Dist. restrs. and SS energy: 4.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 232
Temperature: 1.285714
Total energy: -243.140752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.140752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.241440 (E_RNA)
where:
Base-Base interactions energy: -172.429
where: short stacking energy: -58.329
Base-Backbone interact. energy: -0.554
local terms energy: -70.258884
where:
bonds (distance) C4'-P energy: -16.803
bonds (distance) P-C4' energy: -17.235
flat angles C4'-P-C4' energy: -15.641
flat angles P-C4'-P energy: -12.113
tors. eta vs tors. theta energy: -8.466
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: 8, replica: 6
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -199.052060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.052060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.994301 (E_RNA)
where:
Base-Base interactions energy: -130.135
where: short stacking energy: -51.677
Base-Backbone interact. energy: -0.115
local terms energy: -73.744921
where:
bonds (distance) C4'-P energy: -10.837
bonds (distance) P-C4' energy: -14.486
flat angles C4'-P-C4' energy: -18.815
flat angles P-C4'-P energy: -14.784
tors. eta vs tors. theta energy: -14.824
Dist. restrs. and SS energy: 4.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -338.124379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.124379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.360141 (E_RNA)
where:
Base-Base interactions energy: -247.344
where: short stacking energy: -98.913
Base-Backbone interact. energy: -0.487
local terms energy: -90.528994
where:
bonds (distance) C4'-P energy: -12.337
bonds (distance) P-C4' energy: -18.050
flat angles C4'-P-C4' energy: -22.181
flat angles P-C4'-P energy: -10.259
tors. eta vs tors. theta energy: -27.703
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 233
Temperature: 0.964286
Total energy: -323.907746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.907746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.073702 (E_RNA)
where:
Base-Base interactions energy: -222.792
where: short stacking energy: -86.104
Base-Backbone interact. energy: -0.304
local terms energy: -100.977684
where:
bonds (distance) C4'-P energy: -16.949
bonds (distance) P-C4' energy: -20.400
flat angles C4'-P-C4' energy: -22.581
flat angles P-C4'-P energy: -14.733
tors. eta vs tors. theta energy: -26.316
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: 233
Temperature: 1.028571
Total energy: -301.411798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.411798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.582201 (E_RNA)
where:
Base-Base interactions energy: -210.324
where: short stacking energy: -76.523
Base-Backbone interact. energy: -0.612
local terms energy: -90.645870
where:
bonds (distance) C4'-P energy: -14.850
bonds (distance) P-C4' energy: -20.634
flat angles C4'-P-C4' energy: -20.376
flat angles P-C4'-P energy: -15.940
tors. eta vs tors. theta energy: -18.846
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: 1
=====================================
Write number: 233
Temperature: 1.092857
Total energy: -301.994025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.994025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.590151 (E_RNA)
where:
Base-Base interactions energy: -219.836
where: short stacking energy: -78.018
Base-Backbone interact. energy: 0.072
local terms energy: -82.825376
where:
bonds (distance) C4'-P energy: -14.954
bonds (distance) P-C4' energy: -17.630
flat angles C4'-P-C4' energy: -19.023
flat angles P-C4'-P energy: -11.105
tors. eta vs tors. theta energy: -20.114
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 233
Temperature: 1.157143
Total energy: -295.017012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.017012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.240808 (E_RNA)
where:
Base-Base interactions energy: -212.441
where: short stacking energy: -74.161
Base-Backbone interact. energy: -0.693
local terms energy: -82.106890
where:
bonds (distance) C4'-P energy: -18.048
bonds (distance) P-C4' energy: -21.454
flat angles C4'-P-C4' energy: -13.651
flat angles P-C4'-P energy: -8.579
tors. eta vs tors. theta energy: -20.374
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: 2
=====================================
Write number: 233
Temperature: 1.221429
Total energy: -245.582495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.582495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.203477 (E_RNA)
where:
Base-Base interactions energy: -187.573
where: short stacking energy: -78.717
Base-Backbone interact. energy: -0.194
local terms energy: -60.437262
where:
bonds (distance) C4'-P energy: -9.862
bonds (distance) P-C4' energy: -15.467
flat angles C4'-P-C4' energy: -15.251
flat angles P-C4'-P energy: -4.441
tors. eta vs tors. theta energy: -15.417
Dist. restrs. and SS energy: 2.621 (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: 3
=====================================
Write number: 233
Temperature: 1.285714
Total energy: -226.822026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.822026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.276033 (E_RNA)
where:
Base-Base interactions energy: -163.623
where: short stacking energy: -53.315
Base-Backbone interact. energy: -0.389
local terms energy: -71.264499
where:
bonds (distance) C4'-P energy: -18.354
bonds (distance) P-C4' energy: -24.010
flat angles C4'-P-C4' energy: -11.541
flat angles P-C4'-P energy: -5.351
tors. eta vs tors. theta energy: -12.009
Dist. restrs. and SS energy: 8.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 233
Temperature: 1.350000
Total energy: -219.361913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.361913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.017109 (E_RNA)
where:
Base-Base interactions energy: -151.726
where: short stacking energy: -54.961
Base-Backbone interact. energy: -0.105
local terms energy: -71.186061
where:
bonds (distance) C4'-P energy: -12.323
bonds (distance) P-C4' energy: -17.378
flat angles C4'-P-C4' energy: -19.976
flat angles P-C4'-P energy: -11.588
tors. eta vs tors. theta energy: -9.921
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: 7
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -336.335726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.335726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.352679 (E_RNA)
where:
Base-Base interactions energy: -243.687
where: short stacking energy: -98.172
Base-Backbone interact. energy: 0.100
local terms energy: -92.765964
where:
bonds (distance) C4'-P energy: -15.352
bonds (distance) P-C4' energy: -18.417
flat angles C4'-P-C4' energy: -22.803
flat angles P-C4'-P energy: -11.583
tors. eta vs tors. theta energy: -24.610
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: 5
=====================================
Write number: 234
Temperature: 0.964286
Total energy: -327.010748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.010748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.251898 (E_RNA)
where:
Base-Base interactions energy: -234.439
where: short stacking energy: -95.589
Base-Backbone interact. energy: -0.525
local terms energy: -92.287936
where:
bonds (distance) C4'-P energy: -18.594
bonds (distance) P-C4' energy: -17.314
flat angles C4'-P-C4' energy: -16.560
flat angles P-C4'-P energy: -16.974
tors. eta vs tors. theta energy: -22.847
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 234
Temperature: 1.028571
Total energy: -314.454704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.454704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.645566 (E_RNA)
where:
Base-Base interactions energy: -225.438
where: short stacking energy: -88.288
Base-Backbone interact. energy: -0.846
local terms energy: -88.361669
where:
bonds (distance) C4'-P energy: -16.594
bonds (distance) P-C4' energy: -19.587
flat angles C4'-P-C4' energy: -18.190
flat angles P-C4'-P energy: -13.499
tors. eta vs tors. theta energy: -20.492
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 234
Temperature: 1.092857
Total energy: -298.799909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.799909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.825747 (E_RNA)
where:
Base-Base interactions energy: -219.957
where: short stacking energy: -84.791
Base-Backbone interact. energy: -1.170
local terms energy: -77.698465
where:
bonds (distance) C4'-P energy: -8.811
bonds (distance) P-C4' energy: -19.487
flat angles C4'-P-C4' energy: -17.601
flat angles P-C4'-P energy: -12.885
tors. eta vs tors. theta energy: -18.915
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: 4
=====================================
Write number: 234
Temperature: 1.157143
Total energy: -295.820928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.820928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.847907 (E_RNA)
where:
Base-Base interactions energy: -212.131
where: short stacking energy: -78.792
Base-Backbone interact. energy: -0.757
local terms energy: -82.960156
where:
bonds (distance) C4'-P energy: -16.358
bonds (distance) P-C4' energy: -19.584
flat angles C4'-P-C4' energy: -18.403
flat angles P-C4'-P energy: -10.953
tors. eta vs tors. theta energy: -17.662
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: 2
=====================================
Write number: 234
Temperature: 1.221429
Total energy: -249.725819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.725819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.402700 (E_RNA)
where:
Base-Base interactions energy: -165.312
where: short stacking energy: -67.550
Base-Backbone interact. energy: -0.496
local terms energy: -87.595090
where:
bonds (distance) C4'-P energy: -20.427
bonds (distance) P-C4' energy: -16.397
flat angles C4'-P-C4' energy: -17.344
flat angles P-C4'-P energy: -15.016
tors. eta vs tors. theta energy: -18.412
Dist. restrs. and SS energy: 3.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 234
Temperature: 1.285714
Total energy: -210.641094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.641094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.123846 (E_RNA)
where:
Base-Base interactions energy: -145.002
where: short stacking energy: -64.063
Base-Backbone interact. energy: -1.100
local terms energy: -68.021880
where:
bonds (distance) C4'-P energy: -17.617
bonds (distance) P-C4' energy: -13.823
flat angles C4'-P-C4' energy: -20.821
flat angles P-C4'-P energy: -4.967
tors. eta vs tors. theta energy: -10.794
Dist. restrs. and SS energy: 3.483 (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: 234
Temperature: 1.350000
Total energy: -206.530391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.530391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.510644 (E_RNA)
where:
Base-Base interactions energy: -149.741
where: short stacking energy: -47.677
Base-Backbone interact. energy: 1.032
local terms energy: -62.801722
where:
bonds (distance) C4'-P energy: -15.372
bonds (distance) P-C4' energy: -8.507
flat angles C4'-P-C4' energy: -16.532
flat angles P-C4'-P energy: -10.420
tors. eta vs tors. theta energy: -11.970
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: 1, replica: 7
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -335.458738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.458738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.560563 (E_RNA)
where:
Base-Base interactions energy: -243.850
where: short stacking energy: -92.390
Base-Backbone interact. energy: -0.476
local terms energy: -91.234180
where:
bonds (distance) C4'-P energy: -14.075
bonds (distance) P-C4' energy: -19.803
flat angles C4'-P-C4' energy: -19.593
flat angles P-C4'-P energy: -11.410
tors. eta vs tors. theta energy: -26.353
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: 1
=====================================
Write number: 235
Temperature: 0.964286
Total energy: -328.838164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.838164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.908374 (E_RNA)
where:
Base-Base interactions energy: -237.579
where: short stacking energy: -94.346
Base-Backbone interact. energy: 0.283
local terms energy: -91.612423
where:
bonds (distance) C4'-P energy: -21.049
bonds (distance) P-C4' energy: -18.848
flat angles C4'-P-C4' energy: -16.387
flat angles P-C4'-P energy: -13.849
tors. eta vs tors. theta energy: -21.479
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: 5
=====================================
Write number: 235
Temperature: 1.028571
Total energy: -309.664264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.664264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.886589 (E_RNA)
where:
Base-Base interactions energy: -231.761
where: short stacking energy: -82.150
Base-Backbone interact. energy: -0.642
local terms energy: -77.483508
where:
bonds (distance) C4'-P energy: -17.115
bonds (distance) P-C4' energy: -17.249
flat angles C4'-P-C4' energy: -13.607
flat angles P-C4'-P energy: -9.993
tors. eta vs tors. theta energy: -19.519
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 235
Temperature: 1.092857
Total energy: -308.261183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.261183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.387719 (E_RNA)
where:
Base-Base interactions energy: -231.218
where: short stacking energy: -85.963
Base-Backbone interact. energy: -0.314
local terms energy: -76.855758
where:
bonds (distance) C4'-P energy: -15.952
bonds (distance) P-C4' energy: -10.738
flat angles C4'-P-C4' energy: -19.792
flat angles P-C4'-P energy: -8.152
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: 5, replica: 8
=====================================
Write number: 235
Temperature: 1.157143
Total energy: -307.671120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.671120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.866888 (E_RNA)
where:
Base-Base interactions energy: -215.125
where: short stacking energy: -82.746
Base-Backbone interact. energy: -1.282
local terms energy: -91.459504
where:
bonds (distance) C4'-P energy: -17.190
bonds (distance) P-C4' energy: -21.489
flat angles C4'-P-C4' energy: -19.831
flat angles P-C4'-P energy: -13.195
tors. eta vs tors. theta energy: -19.755
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 235
Temperature: 1.221429
Total energy: -208.198365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.198365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.238521 (E_RNA)
where:
Base-Base interactions energy: -136.986
where: short stacking energy: -53.361
Base-Backbone interact. energy: -0.268
local terms energy: -75.984274
where:
bonds (distance) C4'-P energy: -20.659
bonds (distance) P-C4' energy: -21.676
flat angles C4'-P-C4' energy: -14.762
flat angles P-C4'-P energy: -11.988
tors. eta vs tors. theta energy: -6.900
Dist. restrs. and SS energy: 5.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 235
Temperature: 1.285714
Total energy: -235.493224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.493224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.332861 (E_RNA)
where:
Base-Base interactions energy: -166.670
where: short stacking energy: -70.792
Base-Backbone interact. energy: 0.502
local terms energy: -77.164102
where:
bonds (distance) C4'-P energy: -9.642
bonds (distance) P-C4' energy: -19.008
flat angles C4'-P-C4' energy: -19.034
flat angles P-C4'-P energy: -13.743
tors. eta vs tors. theta energy: -15.738
Dist. restrs. and SS energy: 7.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -197.442060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.442060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.043050 (E_RNA)
where:
Base-Base interactions energy: -131.618
where: short stacking energy: -53.328
Base-Backbone interact. energy: 0.401
local terms energy: -68.826023
where:
bonds (distance) C4'-P energy: -15.150
bonds (distance) P-C4' energy: -19.696
flat angles C4'-P-C4' energy: -17.709
flat angles P-C4'-P energy: -8.335
tors. eta vs tors. theta energy: -7.937
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: 1
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -336.334515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.334515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.389616 (E_RNA)
where:
Base-Base interactions energy: -243.223
where: short stacking energy: -96.353
Base-Backbone interact. energy: -0.367
local terms energy: -92.799903
where:
bonds (distance) C4'-P energy: -17.674
bonds (distance) P-C4' energy: -15.074
flat angles C4'-P-C4' energy: -21.730
flat angles P-C4'-P energy: -13.554
tors. eta vs tors. theta energy: -24.767
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: 236
Temperature: 0.964286
Total energy: -321.458348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.458348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.493922 (E_RNA)
where:
Base-Base interactions energy: -238.638
where: short stacking energy: -91.455
Base-Backbone interact. energy: -0.513
local terms energy: -82.343018
where:
bonds (distance) C4'-P energy: -16.090
bonds (distance) P-C4' energy: -19.378
flat angles C4'-P-C4' energy: -16.021
flat angles P-C4'-P energy: -5.963
tors. eta vs tors. theta energy: -24.892
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: 4
=====================================
Write number: 236
Temperature: 1.028571
Total energy: -327.073120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.073120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.237190 (E_RNA)
where:
Base-Base interactions energy: -236.891
where: short stacking energy: -90.463
Base-Backbone interact. energy: -1.125
local terms energy: -89.221475
where:
bonds (distance) C4'-P energy: -16.471
bonds (distance) P-C4' energy: -18.007
flat angles C4'-P-C4' energy: -21.041
flat angles P-C4'-P energy: -13.590
tors. eta vs tors. theta energy: -20.113
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: 5
=====================================
Write number: 236
Temperature: 1.092857
Total energy: -306.594013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.594013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.011709 (E_RNA)
where:
Base-Base interactions energy: -236.106
where: short stacking energy: -80.342
Base-Backbone interact. energy: -0.453
local terms energy: -70.452392
where:
bonds (distance) C4'-P energy: -11.273
bonds (distance) P-C4' energy: -17.600
flat angles C4'-P-C4' energy: -17.188
flat angles P-C4'-P energy: -6.632
tors. eta vs tors. theta energy: -17.760
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: 5, replica: 8
=====================================
Write number: 236
Temperature: 1.157143
Total energy: -297.580781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.580781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.530700 (E_RNA)
where:
Base-Base interactions energy: -214.855
where: short stacking energy: -84.162
Base-Backbone interact. energy: -0.424
local terms energy: -83.251784
where:
bonds (distance) C4'-P energy: -15.907
bonds (distance) P-C4' energy: -17.217
flat angles C4'-P-C4' energy: -16.937
flat angles P-C4'-P energy: -12.968
tors. eta vs tors. theta energy: -20.223
Dist. restrs. and SS energy: 0.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 236
Temperature: 1.221429
Total energy: -203.979887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.979887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.223413 (E_RNA)
where:
Base-Base interactions energy: -147.213
where: short stacking energy: -55.272
Base-Backbone interact. energy: 0.125
local terms energy: -62.135409
where:
bonds (distance) C4'-P energy: -13.737
bonds (distance) P-C4' energy: -15.174
flat angles C4'-P-C4' energy: -17.364
flat angles P-C4'-P energy: -11.169
tors. eta vs tors. theta energy: -4.691
Dist. restrs. and SS energy: 5.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 236
Temperature: 1.285714
Total energy: -228.061968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.061968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.611863 (E_RNA)
where:
Base-Base interactions energy: -162.748
where: short stacking energy: -60.772
Base-Backbone interact. energy: -1.120
local terms energy: -68.743289
where:
bonds (distance) C4'-P energy: -10.934
bonds (distance) P-C4' energy: -15.980
flat angles C4'-P-C4' energy: -19.277
flat angles P-C4'-P energy: -9.411
tors. eta vs tors. theta energy: -13.142
Dist. restrs. and SS energy: 4.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 236
Temperature: 1.350000
Total energy: -192.107068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.107068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.213168 (E_RNA)
where:
Base-Base interactions energy: -128.743
where: short stacking energy: -53.192
Base-Backbone interact. energy: 0.085
local terms energy: -68.555716
where:
bonds (distance) C4'-P energy: -21.054
bonds (distance) P-C4' energy: -4.740
flat angles C4'-P-C4' energy: -14.383
flat angles P-C4'-P energy: -18.245
tors. eta vs tors. theta energy: -10.134
Dist. restrs. and SS energy: 5.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 237
Temperature: 0.900000
Total energy: -336.237953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.237953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.527673 (E_RNA)
where:
Base-Base interactions energy: -238.998
where: short stacking energy: -95.832
Base-Backbone interact. energy: -0.342
local terms energy: -97.188237
where:
bonds (distance) C4'-P energy: -21.043
bonds (distance) P-C4' energy: -21.514
flat angles C4'-P-C4' energy: -19.964
flat angles P-C4'-P energy: -12.988
tors. eta vs tors. theta energy: -21.680
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 237
Temperature: 0.964286
Total energy: -330.189716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.189716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.252949 (E_RNA)
where:
Base-Base interactions energy: -239.871
where: short stacking energy: -101.544
Base-Backbone interact. energy: -0.774
local terms energy: -89.608138
where:
bonds (distance) C4'-P energy: -14.252
bonds (distance) P-C4' energy: -19.349
flat angles C4'-P-C4' energy: -20.064
flat angles P-C4'-P energy: -13.576
tors. eta vs tors. theta energy: -22.366
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: 4
=====================================
Write number: 237
Temperature: 1.028571
Total energy: -323.806997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.806997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.924422 (E_RNA)
where:
Base-Base interactions energy: -239.418
where: short stacking energy: -81.871
Base-Backbone interact. energy: 0.433
local terms energy: -84.939288
where:
bonds (distance) C4'-P energy: -18.373
bonds (distance) P-C4' energy: -22.055
flat angles C4'-P-C4' energy: -18.035
flat angles P-C4'-P energy: -7.240
tors. eta vs tors. theta energy: -19.236
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: 4, replica: 5
=====================================
Write number: 237
Temperature: 1.092857
Total energy: -307.799353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.799353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.947798 (E_RNA)
where:
Base-Base interactions energy: -221.138
where: short stacking energy: -87.059
Base-Backbone interact. energy: -0.364
local terms energy: -86.446316
where:
bonds (distance) C4'-P energy: -13.793
bonds (distance) P-C4' energy: -19.373
flat angles C4'-P-C4' energy: -19.949
flat angles P-C4'-P energy: -11.355
tors. eta vs tors. theta energy: -21.976
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: 8
=====================================
Write number: 237
Temperature: 1.157143
Total energy: -306.970974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.970974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.086433 (E_RNA)
where:
Base-Base interactions energy: -213.795
where: short stacking energy: -88.543
Base-Backbone interact. energy: -0.495
local terms energy: -92.797047
where:
bonds (distance) C4'-P energy: -17.579
bonds (distance) P-C4' energy: -21.229
flat angles C4'-P-C4' energy: -21.089
flat angles P-C4'-P energy: -10.579
tors. eta vs tors. theta energy: -22.321
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: 2
=====================================
Write number: 237
Temperature: 1.221429
Total energy: -238.228282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.228282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.017916 (E_RNA)
where:
Base-Base interactions energy: -166.041
where: short stacking energy: -62.238
Base-Backbone interact. energy: -0.781
local terms energy: -76.196640
where:
bonds (distance) C4'-P energy: -19.248
bonds (distance) P-C4' energy: -11.767
flat angles C4'-P-C4' energy: -19.343
flat angles P-C4'-P energy: -12.463
tors. eta vs tors. theta energy: -13.376
Dist. restrs. and SS energy: 4.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 237
Temperature: 1.285714
Total energy: -230.412476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.412476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.538215 (E_RNA)
where:
Base-Base interactions energy: -158.207
where: short stacking energy: -61.913
Base-Backbone interact. energy: -0.049
local terms energy: -72.282139
where:
bonds (distance) C4'-P energy: -13.768
bonds (distance) P-C4' energy: -18.268
flat angles C4'-P-C4' energy: -13.497
flat angles P-C4'-P energy: -11.528
tors. eta vs tors. theta energy: -15.220
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: 8, replica: 3
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -189.676597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.676597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.495591 (E_RNA)
where:
Base-Base interactions energy: -135.229
where: short stacking energy: -51.752
Base-Backbone interact. energy: -0.350
local terms energy: -58.916206
where:
bonds (distance) C4'-P energy: -17.753
bonds (distance) P-C4' energy: -6.260
flat angles C4'-P-C4' energy: -15.870
flat angles P-C4'-P energy: -14.486
tors. eta vs tors. theta energy: -4.547
Dist. restrs. and SS energy: 4.819 (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: 7
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -334.092857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.092857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.375203 (E_RNA)
where:
Base-Base interactions energy: -240.633
where: short stacking energy: -98.904
Base-Backbone interact. energy: -0.436
local terms energy: -93.307085
where:
bonds (distance) C4'-P energy: -11.807
bonds (distance) P-C4' energy: -20.383
flat angles C4'-P-C4' energy: -20.526
flat angles P-C4'-P energy: -16.752
tors. eta vs tors. theta energy: -23.839
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 238
Temperature: 0.964286
Total energy: -332.143919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.143919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.150289 (E_RNA)
where:
Base-Base interactions energy: -237.472
where: short stacking energy: -92.251
Base-Backbone interact. energy: -0.338
local terms energy: -94.340659
where:
bonds (distance) C4'-P energy: -15.766
bonds (distance) P-C4' energy: -19.409
flat angles C4'-P-C4' energy: -23.622
flat angles P-C4'-P energy: -11.536
tors. eta vs tors. theta energy: -24.008
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: 4
=====================================
Write number: 238
Temperature: 1.028571
Total energy: -318.474509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.474509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.602966 (E_RNA)
where:
Base-Base interactions energy: -231.492
where: short stacking energy: -86.848
Base-Backbone interact. energy: -0.521
local terms energy: -86.589856
where:
bonds (distance) C4'-P energy: -17.075
bonds (distance) P-C4' energy: -18.529
flat angles C4'-P-C4' energy: -17.513
flat angles P-C4'-P energy: -11.496
tors. eta vs tors. theta energy: -21.977
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 238
Temperature: 1.092857
Total energy: -313.883723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.883723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.165927 (E_RNA)
where:
Base-Base interactions energy: -224.179
where: short stacking energy: -87.007
Base-Backbone interact. energy: 2.077
local terms energy: -92.064253
where:
bonds (distance) C4'-P energy: -19.000
bonds (distance) P-C4' energy: -16.968
flat angles C4'-P-C4' energy: -19.613
flat angles P-C4'-P energy: -15.877
tors. eta vs tors. theta energy: -20.606
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 238
Temperature: 1.157143
Total energy: -293.389777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.389777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.419202 (E_RNA)
where:
Base-Base interactions energy: -211.703
where: short stacking energy: -79.505
Base-Backbone interact. energy: -0.393
local terms energy: -81.322315
where:
bonds (distance) C4'-P energy: -18.602
bonds (distance) P-C4' energy: -18.452
flat angles C4'-P-C4' energy: -10.494
flat angles P-C4'-P energy: -14.689
tors. eta vs tors. theta energy: -19.085
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 238
Temperature: 1.221429
Total energy: -222.684378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.684378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.853884 (E_RNA)
where:
Base-Base interactions energy: -161.775
where: short stacking energy: -64.724
Base-Backbone interact. energy: -0.603
local terms energy: -65.476432
where:
bonds (distance) C4'-P energy: -12.429
bonds (distance) P-C4' energy: -10.075
flat angles C4'-P-C4' energy: -19.951
flat angles P-C4'-P energy: -11.127
tors. eta vs tors. theta energy: -11.894
Dist. restrs. and SS energy: 5.170 (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: 3
=====================================
Write number: 238
Temperature: 1.285714
Total energy: -202.369915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.369915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.063240 (E_RNA)
where:
Base-Base interactions energy: -140.065
where: short stacking energy: -55.730
Base-Backbone interact. energy: 1.618
local terms energy: -67.616681
where:
bonds (distance) C4'-P energy: -18.990
bonds (distance) P-C4' energy: -19.192
flat angles C4'-P-C4' energy: -19.698
flat angles P-C4'-P energy: -0.204
tors. eta vs tors. theta energy: -9.532
Dist. restrs. and SS energy: 3.693 (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: 6
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -204.741882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.741882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.586248 (E_RNA)
where:
Base-Base interactions energy: -133.429
where: short stacking energy: -50.955
Base-Backbone interact. energy: -1.387
local terms energy: -72.770429
where:
bonds (distance) C4'-P energy: -12.068
bonds (distance) P-C4' energy: -17.045
flat angles C4'-P-C4' energy: -13.341
flat angles P-C4'-P energy: -11.628
tors. eta vs tors. theta energy: -18.689
Dist. restrs. and SS energy: 2.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -337.918373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.918373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.062034 (E_RNA)
where:
Base-Base interactions energy: -238.515
where: short stacking energy: -98.262
Base-Backbone interact. energy: -0.719
local terms energy: -98.827255
where:
bonds (distance) C4'-P energy: -17.720
bonds (distance) P-C4' energy: -19.414
flat angles C4'-P-C4' energy: -21.889
flat angles P-C4'-P energy: -16.342
tors. eta vs tors. theta energy: -23.462
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: 1
=====================================
Write number: 239
Temperature: 0.964286
Total energy: -339.992235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.992235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.045465 (E_RNA)
where:
Base-Base interactions energy: -238.462
where: short stacking energy: -95.014
Base-Backbone interact. energy: -0.039
local terms energy: -101.545000
where:
bonds (distance) C4'-P energy: -19.471
bonds (distance) P-C4' energy: -22.302
flat angles C4'-P-C4' energy: -20.809
flat angles P-C4'-P energy: -15.069
tors. eta vs tors. theta energy: -23.893
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: 239
Temperature: 1.028571
Total energy: -314.146024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.146024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.152557 (E_RNA)
where:
Base-Base interactions energy: -224.588
where: short stacking energy: -73.852
Base-Backbone interact. energy: 0.034
local terms energy: -89.598874
where:
bonds (distance) C4'-P energy: -19.695
bonds (distance) P-C4' energy: -19.942
flat angles C4'-P-C4' energy: -15.969
flat angles P-C4'-P energy: -15.176
tors. eta vs tors. theta energy: -18.816
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: 5
=====================================
Write number: 239
Temperature: 1.092857
Total energy: -309.813957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.813957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.871210 (E_RNA)
where:
Base-Base interactions energy: -221.585
where: short stacking energy: -80.356
Base-Backbone interact. energy: 1.619
local terms energy: -89.905635
where:
bonds (distance) C4'-P energy: -20.047
bonds (distance) P-C4' energy: -16.857
flat angles C4'-P-C4' energy: -17.003
flat angles P-C4'-P energy: -17.814
tors. eta vs tors. theta energy: -18.186
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: 8
=====================================
Write number: 239
Temperature: 1.157143
Total energy: -315.110866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.110866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.353120 (E_RNA)
where:
Base-Base interactions energy: -213.568
where: short stacking energy: -88.806
Base-Backbone interact. energy: -0.291
local terms energy: -101.494055
where:
bonds (distance) C4'-P energy: -18.461
bonds (distance) P-C4' energy: -22.980
flat angles C4'-P-C4' energy: -19.937
flat angles P-C4'-P energy: -17.392
tors. eta vs tors. theta energy: -22.724
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: 6, replica: 3
=====================================
Write number: 239
Temperature: 1.221429
Total energy: -229.693972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.693972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.596287 (E_RNA)
where:
Base-Base interactions energy: -156.650
where: short stacking energy: -59.568
Base-Backbone interact. energy: -2.862
local terms energy: -73.083994
where:
bonds (distance) C4'-P energy: -13.833
bonds (distance) P-C4' energy: -21.349
flat angles C4'-P-C4' energy: -14.645
flat angles P-C4'-P energy: -8.139
tors. eta vs tors. theta energy: -15.117
Dist. restrs. and SS energy: 2.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 239
Temperature: 1.285714
Total energy: -209.308271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.308271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.147874 (E_RNA)
where:
Base-Base interactions energy: -146.917
where: short stacking energy: -62.515
Base-Backbone interact. energy: -1.718
local terms energy: -67.512967
where:
bonds (distance) C4'-P energy: -18.921
bonds (distance) P-C4' energy: -14.275
flat angles C4'-P-C4' energy: -10.339
flat angles P-C4'-P energy: -11.102
tors. eta vs tors. theta energy: -12.876
Dist. restrs. and SS energy: 6.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 239
Temperature: 1.350000
Total energy: -206.653037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.653037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.993761 (E_RNA)
where:
Base-Base interactions energy: -149.212
where: short stacking energy: -64.401
Base-Backbone interact. energy: -1.254
local terms energy: -59.527930
where:
bonds (distance) C4'-P energy: -16.379
bonds (distance) P-C4' energy: -12.350
flat angles C4'-P-C4' energy: -9.269
flat angles P-C4'-P energy: -9.051
tors. eta vs tors. theta energy: -12.479
Dist. restrs. and SS energy: 3.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 240
Temperature: 0.900000
Total energy: -333.502087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.502087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.641780 (E_RNA)
where:
Base-Base interactions energy: -242.069
where: short stacking energy: -96.957
Base-Backbone interact. energy: -0.373
local terms energy: -91.199789
where:
bonds (distance) C4'-P energy: -18.493
bonds (distance) P-C4' energy: -18.077
flat angles C4'-P-C4' energy: -19.063
flat angles P-C4'-P energy: -11.338
tors. eta vs tors. theta energy: -24.229
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: 240
Temperature: 0.964286
Total energy: -330.742860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.742860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.777843 (E_RNA)
where:
Base-Base interactions energy: -228.000
where: short stacking energy: -87.420
Base-Backbone interact. energy: -1.372
local terms energy: -101.405949
where:
bonds (distance) C4'-P energy: -19.541
bonds (distance) P-C4' energy: -21.812
flat angles C4'-P-C4' energy: -20.639
flat angles P-C4'-P energy: -16.041
tors. eta vs tors. theta energy: -23.372
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: 5
=====================================
Write number: 240
Temperature: 1.028571
Total energy: -325.320499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.320499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.408494 (E_RNA)
where:
Base-Base interactions energy: -238.084
where: short stacking energy: -89.456
Base-Backbone interact. energy: -0.932
local terms energy: -86.392701
where:
bonds (distance) C4'-P energy: -19.099
bonds (distance) P-C4' energy: -15.857
flat angles C4'-P-C4' energy: -20.606
flat angles P-C4'-P energy: -10.168
tors. eta vs tors. theta energy: -20.662
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: 4
=====================================
Write number: 240
Temperature: 1.092857
Total energy: -319.024406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.024406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.147114 (E_RNA)
where:
Base-Base interactions energy: -229.927
where: short stacking energy: -80.668
Base-Backbone interact. energy: -1.357
local terms energy: -87.863438
where:
bonds (distance) C4'-P energy: -21.069
bonds (distance) P-C4' energy: -14.987
flat angles C4'-P-C4' energy: -17.110
flat angles P-C4'-P energy: -14.960
tors. eta vs tors. theta energy: -19.738
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 240
Temperature: 1.157143
Total energy: -306.529293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.529293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.571719 (E_RNA)
where:
Base-Base interactions energy: -219.817
where: short stacking energy: -91.166
Base-Backbone interact. energy: -0.399
local terms energy: -86.355941
where:
bonds (distance) C4'-P energy: -17.758
bonds (distance) P-C4' energy: -16.972
flat angles C4'-P-C4' energy: -20.610
flat angles P-C4'-P energy: -8.867
tors. eta vs tors. theta energy: -22.148
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: 3
=====================================
Write number: 240
Temperature: 1.221429
Total energy: -237.324677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.324677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.931044 (E_RNA)
where:
Base-Base interactions energy: -171.188
where: short stacking energy: -79.653
Base-Backbone interact. energy: 2.337
local terms energy: -73.079724
where:
bonds (distance) C4'-P energy: -13.597
bonds (distance) P-C4' energy: -16.868
flat angles C4'-P-C4' energy: -19.698
flat angles P-C4'-P energy: -7.299
tors. eta vs tors. theta energy: -15.618
Dist. restrs. and SS energy: 4.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 240
Temperature: 1.285714
Total energy: -205.565257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.565257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.415294 (E_RNA)
where:
Base-Base interactions energy: -146.163
where: short stacking energy: -49.343
Base-Backbone interact. energy: 0.856
local terms energy: -65.108531
where:
bonds (distance) C4'-P energy: -13.258
bonds (distance) P-C4' energy: -17.648
flat angles C4'-P-C4' energy: -15.815
flat angles P-C4'-P energy: -13.019
tors. eta vs tors. theta energy: -5.369
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: 6
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -219.770589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.770589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.592503 (E_RNA)
where:
Base-Base interactions energy: -157.349
where: short stacking energy: -55.874
Base-Backbone interact. energy: -0.030
local terms energy: -63.214134
where:
bonds (distance) C4'-P energy: -12.677
bonds (distance) P-C4' energy: -7.107
flat angles C4'-P-C4' energy: -15.710
flat angles P-C4'-P energy: -8.426
tors. eta vs tors. theta energy: -19.294
Dist. restrs. and SS energy: 0.822 (S_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: 241
Temperature: 0.900000
Total energy: -335.776987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.776987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.028230 (E_RNA)
where:
Base-Base interactions energy: -245.042
where: short stacking energy: -95.827
Base-Backbone interact. energy: -0.609
local terms energy: -90.377196
where:
bonds (distance) C4'-P energy: -16.302
bonds (distance) P-C4' energy: -14.919
flat angles C4'-P-C4' energy: -17.887
flat angles P-C4'-P energy: -15.395
tors. eta vs tors. theta energy: -25.875
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 241
Temperature: 0.964286
Total energy: -322.303672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.303672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.383418 (E_RNA)
where:
Base-Base interactions energy: -227.759
where: short stacking energy: -89.166
Base-Backbone interact. energy: -0.369
local terms energy: -94.254732
where:
bonds (distance) C4'-P energy: -20.217
bonds (distance) P-C4' energy: -17.142
flat angles C4'-P-C4' energy: -19.291
flat angles P-C4'-P energy: -12.044
tors. eta vs tors. theta energy: -25.562
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: 241
Temperature: 1.028571
Total energy: -324.833084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.833084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.891722 (E_RNA)
where:
Base-Base interactions energy: -235.084
where: short stacking energy: -89.183
Base-Backbone interact. energy: -0.940
local terms energy: -88.868206
where:
bonds (distance) C4'-P energy: -17.327
bonds (distance) P-C4' energy: -14.372
flat angles C4'-P-C4' energy: -22.325
flat angles P-C4'-P energy: -13.357
tors. eta vs tors. theta energy: -21.486
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: 4
=====================================
Write number: 241
Temperature: 1.092857
Total energy: -310.120431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.120431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.331718 (E_RNA)
where:
Base-Base interactions energy: -227.042
where: short stacking energy: -82.671
Base-Backbone interact. energy: -0.463
local terms energy: -82.826670
where:
bonds (distance) C4'-P energy: -17.522
bonds (distance) P-C4' energy: -16.696
flat angles C4'-P-C4' energy: -15.799
flat angles P-C4'-P energy: -12.249
tors. eta vs tors. theta energy: -20.561
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: 8
=====================================
Write number: 241
Temperature: 1.157143
Total energy: -295.789195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.789195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.851685 (E_RNA)
where:
Base-Base interactions energy: -212.676
where: short stacking energy: -77.717
Base-Backbone interact. energy: -0.521
local terms energy: -82.654644
where:
bonds (distance) C4'-P energy: -14.868
bonds (distance) P-C4' energy: -15.806
flat angles C4'-P-C4' energy: -17.437
flat angles P-C4'-P energy: -14.337
tors. eta vs tors. theta energy: -20.208
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: 3
=====================================
Write number: 241
Temperature: 1.221429
Total energy: -217.074080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.074080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.883538 (E_RNA)
where:
Base-Base interactions energy: -157.428
where: short stacking energy: -65.852
Base-Backbone interact. energy: -0.466
local terms energy: -67.990155
where:
bonds (distance) C4'-P energy: -13.053
bonds (distance) P-C4' energy: -17.924
flat angles C4'-P-C4' energy: -17.547
flat angles P-C4'-P energy: -3.604
tors. eta vs tors. theta energy: -15.861
Dist. restrs. and SS energy: 8.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 241
Temperature: 1.285714
Total energy: -214.394187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.394187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.764866 (E_RNA)
where:
Base-Base interactions energy: -155.919
where: short stacking energy: -57.879
Base-Backbone interact. energy: -0.469
local terms energy: -65.376527
where:
bonds (distance) C4'-P energy: -16.190
bonds (distance) P-C4' energy: -16.269
flat angles C4'-P-C4' energy: -9.173
flat angles P-C4'-P energy: -11.198
tors. eta vs tors. theta energy: -12.546
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: 8, replica: 6
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -226.847275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.847275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.422110 (E_RNA)
where:
Base-Base interactions energy: -166.927
where: short stacking energy: -64.601
Base-Backbone interact. energy: -0.144
local terms energy: -63.351335
where:
bonds (distance) C4'-P energy: -7.744
bonds (distance) P-C4' energy: -15.143
flat angles C4'-P-C4' energy: -17.308
flat angles P-C4'-P energy: -5.044
tors. eta vs tors. theta energy: -18.114
Dist. restrs. and SS energy: 3.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -332.784429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.784429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.813923 (E_RNA)
where:
Base-Base interactions energy: -232.362
where: short stacking energy: -89.879
Base-Backbone interact. energy: -0.211
local terms energy: -100.241349
where:
bonds (distance) C4'-P energy: -21.346
bonds (distance) P-C4' energy: -21.500
flat angles C4'-P-C4' energy: -17.916
flat angles P-C4'-P energy: -16.148
tors. eta vs tors. theta energy: -23.331
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: 1
=====================================
Write number: 242
Temperature: 0.964286
Total energy: -326.031028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.031028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.228349 (E_RNA)
where:
Base-Base interactions energy: -237.249
where: short stacking energy: -97.811
Base-Backbone interact. energy: -0.892
local terms energy: -88.087728
where:
bonds (distance) C4'-P energy: -19.558
bonds (distance) P-C4' energy: -14.414
flat angles C4'-P-C4' energy: -18.193
flat angles P-C4'-P energy: -14.337
tors. eta vs tors. theta energy: -21.586
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: 4
=====================================
Write number: 242
Temperature: 1.028571
Total energy: -320.349887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.349887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.509827 (E_RNA)
where:
Base-Base interactions energy: -233.438
where: short stacking energy: -81.725
Base-Backbone interact. energy: 0.296
local terms energy: -87.368631
where:
bonds (distance) C4'-P energy: -18.217
bonds (distance) P-C4' energy: -19.644
flat angles C4'-P-C4' energy: -15.777
flat angles P-C4'-P energy: -14.471
tors. eta vs tors. theta energy: -19.260
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 242
Temperature: 1.092857
Total energy: -319.439485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.439485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.481794 (E_RNA)
where:
Base-Base interactions energy: -228.018
where: short stacking energy: -90.961
Base-Backbone interact. energy: -0.261
local terms energy: -91.202987
where:
bonds (distance) C4'-P energy: -16.702
bonds (distance) P-C4' energy: -17.803
flat angles C4'-P-C4' energy: -22.043
flat angles P-C4'-P energy: -11.331
tors. eta vs tors. theta energy: -23.325
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: 242
Temperature: 1.157143
Total energy: -304.706498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.706498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.759321 (E_RNA)
where:
Base-Base interactions energy: -205.686
where: short stacking energy: -69.234
Base-Backbone interact. energy: -1.045
local terms energy: -98.028120
where:
bonds (distance) C4'-P energy: -18.966
bonds (distance) P-C4' energy: -18.484
flat angles C4'-P-C4' energy: -22.759
flat angles P-C4'-P energy: -16.655
tors. eta vs tors. theta energy: -21.165
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: 3
=====================================
Write number: 242
Temperature: 1.221429
Total energy: -194.576901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.576901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.157384 (E_RNA)
where:
Base-Base interactions energy: -130.002
where: short stacking energy: -47.766
Base-Backbone interact. energy: -1.101
local terms energy: -76.054608
where:
bonds (distance) C4'-P energy: -19.463
bonds (distance) P-C4' energy: -16.575
flat angles C4'-P-C4' energy: -19.838
flat angles P-C4'-P energy: -9.650
tors. eta vs tors. theta energy: -10.528
Dist. restrs. and SS energy: 12.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 242
Temperature: 1.285714
Total energy: -223.919831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.919831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.758904 (E_RNA)
where:
Base-Base interactions energy: -155.986
where: short stacking energy: -63.844
Base-Backbone interact. energy: -0.206
local terms energy: -69.567204
where:
bonds (distance) C4'-P energy: -17.129
bonds (distance) P-C4' energy: -15.613
flat angles C4'-P-C4' energy: -15.420
flat angles P-C4'-P energy: -8.892
tors. eta vs tors. theta energy: -12.513
Dist. restrs. and SS energy: 1.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -212.272062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.272062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.817712 (E_RNA)
where:
Base-Base interactions energy: -158.928
where: short stacking energy: -60.518
Base-Backbone interact. energy: 0.610
local terms energy: -58.499745
where:
bonds (distance) C4'-P energy: -13.407
bonds (distance) P-C4' energy: -10.904
flat angles C4'-P-C4' energy: -17.361
flat angles P-C4'-P energy: -10.644
tors. eta vs tors. theta energy: -6.185
Dist. restrs. and SS energy: 4.546 (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: 7
=====================================
Write number: 243
Temperature: 0.900000
Total energy: -325.192457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.192457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.433510 (E_RNA)
where:
Base-Base interactions energy: -226.891
where: short stacking energy: -93.094
Base-Backbone interact. energy: -0.037
local terms energy: -98.504919
where:
bonds (distance) C4'-P energy: -20.071
bonds (distance) P-C4' energy: -15.302
flat angles C4'-P-C4' energy: -25.050
flat angles P-C4'-P energy: -14.163
tors. eta vs tors. theta energy: -23.920
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: 2, replica: 4
=====================================
Write number: 243
Temperature: 0.964286
Total energy: -325.619387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.619387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.948697 (E_RNA)
where:
Base-Base interactions energy: -236.271
where: short stacking energy: -89.285
Base-Backbone interact. energy: 0.702
local terms energy: -90.379350
where:
bonds (distance) C4'-P energy: -19.356
bonds (distance) P-C4' energy: -20.435
flat angles C4'-P-C4' energy: -17.936
flat angles P-C4'-P energy: -13.546
tors. eta vs tors. theta energy: -19.106
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 243
Temperature: 1.028571
Total energy: -326.384090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.384090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.511076 (E_RNA)
where:
Base-Base interactions energy: -237.305
where: short stacking energy: -96.934
Base-Backbone interact. energy: -0.200
local terms energy: -89.006538
where:
bonds (distance) C4'-P energy: -15.464
bonds (distance) P-C4' energy: -19.920
flat angles C4'-P-C4' energy: -17.633
flat angles P-C4'-P energy: -11.565
tors. eta vs tors. theta energy: -24.425
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: 243
Temperature: 1.092857
Total energy: -307.510252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.510252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.555918 (E_RNA)
where:
Base-Base interactions energy: -213.284
where: short stacking energy: -84.443
Base-Backbone interact. energy: -0.302
local terms energy: -93.970283
where:
bonds (distance) C4'-P energy: -17.426
bonds (distance) P-C4' energy: -17.566
flat angles C4'-P-C4' energy: -21.212
flat angles P-C4'-P energy: -13.524
tors. eta vs tors. theta energy: -24.243
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: 5
=====================================
Write number: 243
Temperature: 1.157143
Total energy: -302.037168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.037168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.202925 (E_RNA)
where:
Base-Base interactions energy: -223.868
where: short stacking energy: -86.869
Base-Backbone interact. energy: 0.129
local terms energy: -78.464048
where:
bonds (distance) C4'-P energy: -14.648
bonds (distance) P-C4' energy: -18.529
flat angles C4'-P-C4' energy: -16.709
flat angles P-C4'-P energy: -8.792
tors. eta vs tors. theta energy: -19.785
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: 6
=====================================
Write number: 243
Temperature: 1.221429
Total energy: -240.766046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.766046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.764802 (E_RNA)
where:
Base-Base interactions energy: -167.253
where: short stacking energy: -70.115
Base-Backbone interact. energy: -0.238
local terms energy: -74.274158
where:
bonds (distance) C4'-P energy: -15.635
bonds (distance) P-C4' energy: -19.153
flat angles C4'-P-C4' energy: -17.050
flat angles P-C4'-P energy: -10.466
tors. eta vs tors. theta energy: -11.971
Dist. restrs. and SS energy: 0.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 243
Temperature: 1.285714
Total energy: -226.209649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.209649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.755197 (E_RNA)
where:
Base-Base interactions energy: -149.628
where: short stacking energy: -60.612
Base-Backbone interact. energy: -0.644
local terms energy: -81.483444
where:
bonds (distance) C4'-P energy: -17.555
bonds (distance) P-C4' energy: -15.220
flat angles C4'-P-C4' energy: -17.392
flat angles P-C4'-P energy: -11.895
tors. eta vs tors. theta energy: -19.422
Dist. restrs. and SS energy: 5.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -224.143004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.143004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.197434 (E_RNA)
where:
Base-Base interactions energy: -154.810
where: short stacking energy: -57.719
Base-Backbone interact. energy: -0.506
local terms energy: -73.880599
where:
bonds (distance) C4'-P energy: -18.094
bonds (distance) P-C4' energy: -19.269
flat angles C4'-P-C4' energy: -13.701
flat angles P-C4'-P energy: -11.500
tors. eta vs tors. theta energy: -11.316
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: 1, replica: 4
=====================================
Write number: 244
Temperature: 0.900000
Total energy: -326.498759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.498759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.603754 (E_RNA)
where:
Base-Base interactions energy: -235.200
where: short stacking energy: -90.571
Base-Backbone interact. energy: -0.489
local terms energy: -90.915320
where:
bonds (distance) C4'-P energy: -18.596
bonds (distance) P-C4' energy: -20.160
flat angles C4'-P-C4' energy: -20.752
flat angles P-C4'-P energy: -11.952
tors. eta vs tors. theta energy: -19.456
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: 7
=====================================
Write number: 244
Temperature: 0.964286
Total energy: -329.110143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.110143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.271153 (E_RNA)
where:
Base-Base interactions energy: -237.437
where: short stacking energy: -93.287
Base-Backbone interact. energy: -0.557
local terms energy: -91.277188
where:
bonds (distance) C4'-P energy: -17.286
bonds (distance) P-C4' energy: -17.945
flat angles C4'-P-C4' energy: -16.634
flat angles P-C4'-P energy: -13.311
tors. eta vs tors. theta energy: -26.101
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: 1
=====================================
Write number: 244
Temperature: 1.028571
Total energy: -330.427672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.427672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.527278 (E_RNA)
where:
Base-Base interactions energy: -243.692
where: short stacking energy: -97.991
Base-Backbone interact. energy: -0.236
local terms energy: -86.599785
where:
bonds (distance) C4'-P energy: -13.286
bonds (distance) P-C4' energy: -19.213
flat angles C4'-P-C4' energy: -19.932
flat angles P-C4'-P energy: -10.387
tors. eta vs tors. theta energy: -23.782
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: 4, replica: 8
=====================================
Write number: 244
Temperature: 1.092857
Total energy: -308.058287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.058287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.186900 (E_RNA)
where:
Base-Base interactions energy: -213.181
where: short stacking energy: -84.625
Base-Backbone interact. energy: 0.795
local terms energy: -95.800692
where:
bonds (distance) C4'-P energy: -21.466
bonds (distance) P-C4' energy: -18.133
flat angles C4'-P-C4' energy: -18.695
flat angles P-C4'-P energy: -16.101
tors. eta vs tors. theta energy: -21.406
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 244
Temperature: 1.157143
Total energy: -306.492126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.492126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.556474 (E_RNA)
where:
Base-Base interactions energy: -216.091
where: short stacking energy: -82.215
Base-Backbone interact. energy: -0.176
local terms energy: -90.289025
where:
bonds (distance) C4'-P energy: -18.304
bonds (distance) P-C4' energy: -17.292
flat angles C4'-P-C4' energy: -19.393
flat angles P-C4'-P energy: -13.968
tors. eta vs tors. theta energy: -21.331
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: 6
=====================================
Write number: 244
Temperature: 1.221429
Total energy: -267.971801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.971801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.545685 (E_RNA)
where:
Base-Base interactions energy: -193.487
where: short stacking energy: -80.263
Base-Backbone interact. energy: -0.354
local terms energy: -75.704453
where:
bonds (distance) C4'-P energy: -17.584
bonds (distance) P-C4' energy: -14.915
flat angles C4'-P-C4' energy: -16.427
flat angles P-C4'-P energy: -12.211
tors. eta vs tors. theta energy: -14.567
Dist. restrs. and SS energy: 1.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 244
Temperature: 1.285714
Total energy: -233.278467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.278467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.992140 (E_RNA)
where:
Base-Base interactions energy: -160.746
where: short stacking energy: -63.581
Base-Backbone interact. energy: 0.738
local terms energy: -75.984395
where:
bonds (distance) C4'-P energy: -20.217
bonds (distance) P-C4' energy: -22.715
flat angles C4'-P-C4' energy: -10.363
flat angles P-C4'-P energy: -7.439
tors. eta vs tors. theta energy: -15.250
Dist. restrs. and SS energy: 2.714 (S_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: 244
Temperature: 1.350000
Total energy: -197.170771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.170771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.161927 (E_RNA)
where:
Base-Base interactions energy: -138.363
where: short stacking energy: -58.475
Base-Backbone interact. energy: -0.569
local terms energy: -62.230475
where:
bonds (distance) C4'-P energy: -16.455
bonds (distance) P-C4' energy: -14.865
flat angles C4'-P-C4' energy: -15.802
flat angles P-C4'-P energy: -4.565
tors. eta vs tors. theta energy: -10.544
Dist. restrs. and SS energy: 3.991 (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: 4
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -331.852004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.852004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.881711 (E_RNA)
where:
Base-Base interactions energy: -233.960
where: short stacking energy: -86.465
Base-Backbone interact. energy: -1.310
local terms energy: -96.612568
where:
bonds (distance) C4'-P energy: -20.874
bonds (distance) P-C4' energy: -20.369
flat angles C4'-P-C4' energy: -19.482
flat angles P-C4'-P energy: -15.500
tors. eta vs tors. theta energy: -20.387
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: 1
=====================================
Write number: 245
Temperature: 0.964286
Total energy: -333.665573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.665573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.733327 (E_RNA)
where:
Base-Base interactions energy: -238.291
where: short stacking energy: -96.811
Base-Backbone interact. energy: -0.253
local terms energy: -95.189231
where:
bonds (distance) C4'-P energy: -19.135
bonds (distance) P-C4' energy: -19.133
flat angles C4'-P-C4' energy: -19.309
flat angles P-C4'-P energy: -12.921
tors. eta vs tors. theta energy: -24.691
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: 245
Temperature: 1.028571
Total energy: -332.918618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.918618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.020810 (E_RNA)
where:
Base-Base interactions energy: -237.412
where: short stacking energy: -97.330
Base-Backbone interact. energy: -0.954
local terms energy: -94.654383
where:
bonds (distance) C4'-P energy: -20.250
bonds (distance) P-C4' energy: -16.402
flat angles C4'-P-C4' energy: -19.555
flat angles P-C4'-P energy: -13.720
tors. eta vs tors. theta energy: -24.728
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: 5
=====================================
Write number: 245
Temperature: 1.092857
Total energy: -324.718486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.718486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.849018 (E_RNA)
where:
Base-Base interactions energy: -227.059
where: short stacking energy: -92.531
Base-Backbone interact. energy: -0.381
local terms energy: -97.409393
where:
bonds (distance) C4'-P energy: -16.423
bonds (distance) P-C4' energy: -21.563
flat angles C4'-P-C4' energy: -20.483
flat angles P-C4'-P energy: -17.004
tors. eta vs tors. theta energy: -21.938
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: 5, replica: 8
=====================================
Write number: 245
Temperature: 1.157143
Total energy: -309.410840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.410840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.450676 (E_RNA)
where:
Base-Base interactions energy: -220.526
where: short stacking energy: -91.146
Base-Backbone interact. energy: 0.765
local terms energy: -89.689737
where:
bonds (distance) C4'-P energy: -20.491
bonds (distance) P-C4' energy: -16.936
flat angles C4'-P-C4' energy: -14.388
flat angles P-C4'-P energy: -14.531
tors. eta vs tors. theta energy: -23.344
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: 6, replica: 3
=====================================
Write number: 245
Temperature: 1.221429
Total energy: -247.286834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.286834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.890948 (E_RNA)
where:
Base-Base interactions energy: -165.628
where: short stacking energy: -68.723
Base-Backbone interact. energy: -0.632
local terms energy: -81.630426
where:
bonds (distance) C4'-P energy: -16.276
bonds (distance) P-C4' energy: -19.745
flat angles C4'-P-C4' energy: -19.062
flat angles P-C4'-P energy: -12.144
tors. eta vs tors. theta energy: -14.404
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 245
Temperature: 1.285714
Total energy: -260.590745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.590745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.455729 (E_RNA)
where:
Base-Base interactions energy: -178.058
where: short stacking energy: -63.450
Base-Backbone interact. energy: -0.382
local terms energy: -83.015387
where:
bonds (distance) C4'-P energy: -17.277
bonds (distance) P-C4' energy: -19.829
flat angles C4'-P-C4' energy: -14.408
flat angles P-C4'-P energy: -11.538
tors. eta vs tors. theta energy: -19.963
Dist. restrs. and SS energy: 0.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -188.857333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.857333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.561105 (E_RNA)
where:
Base-Base interactions energy: -129.195
where: short stacking energy: -53.314
Base-Backbone interact. energy: -0.107
local terms energy: -66.258888
where:
bonds (distance) C4'-P energy: -18.990
bonds (distance) P-C4' energy: -13.743
flat angles C4'-P-C4' energy: -15.922
flat angles P-C4'-P energy: -8.084
tors. eta vs tors. theta energy: -9.520
Dist. restrs. and SS energy: 6.704 (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: 246
Temperature: 0.900000
Total energy: -343.008458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.008458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.082649 (E_RNA)
where:
Base-Base interactions energy: -248.763
where: short stacking energy: -98.944
Base-Backbone interact. energy: -0.824
local terms energy: -93.495643
where:
bonds (distance) C4'-P energy: -17.368
bonds (distance) P-C4' energy: -17.631
flat angles C4'-P-C4' energy: -21.461
flat angles P-C4'-P energy: -13.734
tors. eta vs tors. theta energy: -23.301
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: 1
=====================================
Write number: 246
Temperature: 0.964286
Total energy: -346.700837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.700837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.821617 (E_RNA)
where:
Base-Base interactions energy: -249.456
where: short stacking energy: -96.825
Base-Backbone interact. energy: 0.836
local terms energy: -98.200778
where:
bonds (distance) C4'-P energy: -17.740
bonds (distance) P-C4' energy: -21.732
flat angles C4'-P-C4' energy: -21.570
flat angles P-C4'-P energy: -14.427
tors. eta vs tors. theta energy: -22.732
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: 5
=====================================
Write number: 246
Temperature: 1.028571
Total energy: -325.034991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.034991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.137685 (E_RNA)
where:
Base-Base interactions energy: -237.011
where: short stacking energy: -90.136
Base-Backbone interact. energy: -0.916
local terms energy: -87.210926
where:
bonds (distance) C4'-P energy: -18.938
bonds (distance) P-C4' energy: -15.916
flat angles C4'-P-C4' energy: -18.328
flat angles P-C4'-P energy: -13.979
tors. eta vs tors. theta energy: -20.050
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 246
Temperature: 1.092857
Total energy: -305.366455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.366455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.664179 (E_RNA)
where:
Base-Base interactions energy: -213.829
where: short stacking energy: -85.974
Base-Backbone interact. energy: 0.045
local terms energy: -91.880176
where:
bonds (distance) C4'-P energy: -18.520
bonds (distance) P-C4' energy: -19.172
flat angles C4'-P-C4' energy: -19.181
flat angles P-C4'-P energy: -11.680
tors. eta vs tors. theta energy: -23.328
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: 5, replica: 8
=====================================
Write number: 246
Temperature: 1.157143
Total energy: -289.395649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.395649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.478866 (E_RNA)
where:
Base-Base interactions energy: -211.269
where: short stacking energy: -76.505
Base-Backbone interact. energy: -0.253
local terms energy: -77.956861
where:
bonds (distance) C4'-P energy: -16.822
bonds (distance) P-C4' energy: -13.624
flat angles C4'-P-C4' energy: -14.891
flat angles P-C4'-P energy: -14.521
tors. eta vs tors. theta energy: -18.099
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: 3
=====================================
Write number: 246
Temperature: 1.221429
Total energy: -237.734975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.734975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.023144 (E_RNA)
where:
Base-Base interactions energy: -159.575
where: short stacking energy: -57.705
Base-Backbone interact. energy: 1.518
local terms energy: -80.965803
where:
bonds (distance) C4'-P energy: -11.274
bonds (distance) P-C4' energy: -17.900
flat angles C4'-P-C4' energy: -20.504
flat angles P-C4'-P energy: -17.266
tors. eta vs tors. theta energy: -14.022
Dist. restrs. and SS energy: 1.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 246
Temperature: 1.285714
Total energy: -259.048235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.048235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.680375 (E_RNA)
where:
Base-Base interactions energy: -180.105
where: short stacking energy: -71.642
Base-Backbone interact. energy: -0.847
local terms energy: -78.727949
where:
bonds (distance) C4'-P energy: -12.931
bonds (distance) P-C4' energy: -18.162
flat angles C4'-P-C4' energy: -14.950
flat angles P-C4'-P energy: -13.977
tors. eta vs tors. theta energy: -18.709
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: 8, replica: 2
=====================================
Write number: 246
Temperature: 1.350000
Total energy: -187.580707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.580707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.768455 (E_RNA)
where:
Base-Base interactions energy: -132.975
where: short stacking energy: -45.909
Base-Backbone interact. energy: -1.181
local terms energy: -54.611964
where:
bonds (distance) C4'-P energy: -13.932
bonds (distance) P-C4' energy: -18.798
flat angles C4'-P-C4' energy: -10.162
flat angles P-C4'-P energy: -4.437
tors. eta vs tors. theta energy: -7.284
Dist. restrs. and SS energy: 1.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -340.989711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.989711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.163619 (E_RNA)
where:
Base-Base interactions energy: -247.831
where: short stacking energy: -104.395
Base-Backbone interact. energy: -0.860
local terms energy: -92.472343
where:
bonds (distance) C4'-P energy: -14.247
bonds (distance) P-C4' energy: -18.276
flat angles C4'-P-C4' energy: -21.510
flat angles P-C4'-P energy: -14.856
tors. eta vs tors. theta energy: -23.584
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: 2, replica: 5
=====================================
Write number: 247
Temperature: 0.964286
Total energy: -331.558736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.558736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.783420 (E_RNA)
where:
Base-Base interactions energy: -241.955
where: short stacking energy: -97.257
Base-Backbone interact. energy: -0.298
local terms energy: -89.530671
where:
bonds (distance) C4'-P energy: -18.454
bonds (distance) P-C4' energy: -19.454
flat angles C4'-P-C4' energy: -12.805
flat angles P-C4'-P energy: -14.146
tors. eta vs tors. theta energy: -24.672
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 247
Temperature: 1.028571
Total energy: -325.387718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.387718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.437529 (E_RNA)
where:
Base-Base interactions energy: -229.115
where: short stacking energy: -98.025
Base-Backbone interact. energy: -1.051
local terms energy: -95.271396
where:
bonds (distance) C4'-P energy: -19.391
bonds (distance) P-C4' energy: -19.153
flat angles C4'-P-C4' energy: -21.884
flat angles P-C4'-P energy: -10.424
tors. eta vs tors. theta energy: -24.420
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: 247
Temperature: 1.092857
Total energy: -311.598271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.598271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.967881 (E_RNA)
where:
Base-Base interactions energy: -229.497
where: short stacking energy: -92.178
Base-Backbone interact. energy: -0.488
local terms energy: -81.982322
where:
bonds (distance) C4'-P energy: -19.405
bonds (distance) P-C4' energy: -18.950
flat angles C4'-P-C4' energy: -16.636
flat angles P-C4'-P energy: -5.018
tors. eta vs tors. theta energy: -21.973
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 247
Temperature: 1.157143
Total energy: -305.416974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.416974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.580887 (E_RNA)
where:
Base-Base interactions energy: -213.144
where: short stacking energy: -77.473
Base-Backbone interact. energy: -0.342
local terms energy: -92.095712
where:
bonds (distance) C4'-P energy: -20.783
bonds (distance) P-C4' energy: -16.191
flat angles C4'-P-C4' energy: -18.636
flat angles P-C4'-P energy: -14.911
tors. eta vs tors. theta energy: -21.575
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: 6, replica: 6
=====================================
Write number: 247
Temperature: 1.221429
Total energy: -241.905349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.905349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.818216 (E_RNA)
where:
Base-Base interactions energy: -168.760
where: short stacking energy: -60.058
Base-Backbone interact. energy: 0.805
local terms energy: -74.863339
where:
bonds (distance) C4'-P energy: -18.353
bonds (distance) P-C4' energy: -17.555
flat angles C4'-P-C4' energy: -12.613
flat angles P-C4'-P energy: -13.977
tors. eta vs tors. theta energy: -12.366
Dist. restrs. and SS energy: 0.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 247
Temperature: 1.285714
Total energy: -228.661374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.661374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.378346 (E_RNA)
where:
Base-Base interactions energy: -157.952
where: short stacking energy: -66.920
Base-Backbone interact. energy: -0.600
local terms energy: -72.826322
where:
bonds (distance) C4'-P energy: -16.723
bonds (distance) P-C4' energy: -17.334
flat angles C4'-P-C4' energy: -15.993
flat angles P-C4'-P energy: -2.272
tors. eta vs tors. theta energy: -20.505
Dist. restrs. and SS energy: 2.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 247
Temperature: 1.350000
Total energy: -210.087155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.087155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.619179 (E_RNA)
where:
Base-Base interactions energy: -137.969
where: short stacking energy: -47.203
Base-Backbone interact. energy: -0.193
local terms energy: -74.457307
where:
bonds (distance) C4'-P energy: -18.548
bonds (distance) P-C4' energy: -20.215
flat angles C4'-P-C4' energy: -13.780
flat angles P-C4'-P energy: -7.931
tors. eta vs tors. theta energy: -13.983
Dist. restrs. and SS energy: 2.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -334.245043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.245043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.293105 (E_RNA)
where:
Base-Base interactions energy: -235.882
where: short stacking energy: -92.936
Base-Backbone interact. energy: -0.763
local terms energy: -97.648325
where:
bonds (distance) C4'-P energy: -18.677
bonds (distance) P-C4' energy: -22.553
flat angles C4'-P-C4' energy: -18.521
flat angles P-C4'-P energy: -14.049
tors. eta vs tors. theta energy: -23.849
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: 5
=====================================
Write number: 248
Temperature: 0.964286
Total energy: -339.392443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.392443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.557340 (E_RNA)
where:
Base-Base interactions energy: -246.489
where: short stacking energy: -99.161
Base-Backbone interact. energy: 0.310
local terms energy: -93.378126
where:
bonds (distance) C4'-P energy: -16.023
bonds (distance) P-C4' energy: -23.508
flat angles C4'-P-C4' energy: -18.870
flat angles P-C4'-P energy: -13.117
tors. eta vs tors. theta energy: -21.860
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: 1
=====================================
Write number: 248
Temperature: 1.028571
Total energy: -334.193730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.193730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.536417 (E_RNA)
where:
Base-Base interactions energy: -243.760
where: short stacking energy: -93.859
Base-Backbone interact. energy: -0.277
local terms energy: -90.499931
where:
bonds (distance) C4'-P energy: -12.262
bonds (distance) P-C4' energy: -18.029
flat angles C4'-P-C4' energy: -20.125
flat angles P-C4'-P energy: -16.472
tors. eta vs tors. theta energy: -23.613
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 248
Temperature: 1.092857
Total energy: -313.365000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.365000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.464642 (E_RNA)
where:
Base-Base interactions energy: -227.543
where: short stacking energy: -91.378
Base-Backbone interact. energy: -0.153
local terms energy: -85.768959
where:
bonds (distance) C4'-P energy: -17.129
bonds (distance) P-C4' energy: -17.981
flat angles C4'-P-C4' energy: -18.240
flat angles P-C4'-P energy: -9.577
tors. eta vs tors. theta energy: -22.842
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 248
Temperature: 1.157143
Total energy: -302.792257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.792257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.827056 (E_RNA)
where:
Base-Base interactions energy: -219.686
where: short stacking energy: -80.631
Base-Backbone interact. energy: -0.567
local terms energy: -82.574026
where:
bonds (distance) C4'-P energy: -18.654
bonds (distance) P-C4' energy: -15.282
flat angles C4'-P-C4' energy: -18.368
flat angles P-C4'-P energy: -9.663
tors. eta vs tors. theta energy: -20.607
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: 6
=====================================
Write number: 248
Temperature: 1.221429
Total energy: -239.651628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.651628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.409094 (E_RNA)
where:
Base-Base interactions energy: -167.626
where: short stacking energy: -60.069
Base-Backbone interact. energy: -0.176
local terms energy: -74.607136
where:
bonds (distance) C4'-P energy: -17.177
bonds (distance) P-C4' energy: -22.715
flat angles C4'-P-C4' energy: -16.696
flat angles P-C4'-P energy: -3.637
tors. eta vs tors. theta energy: -14.381
Dist. restrs. and SS energy: 2.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 248
Temperature: 1.285714
Total energy: -222.440518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.440518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.020630 (E_RNA)
where:
Base-Base interactions energy: -156.283
where: short stacking energy: -58.230
Base-Backbone interact. energy: -1.254
local terms energy: -67.483639
where:
bonds (distance) C4'-P energy: -15.990
bonds (distance) P-C4' energy: -15.730
flat angles C4'-P-C4' energy: -19.112
flat angles P-C4'-P energy: -6.228
tors. eta vs tors. theta energy: -10.424
Dist. restrs. and SS energy: 2.580 (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: 3
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -214.912878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.912878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.993854 (E_RNA)
where:
Base-Base interactions energy: -149.308
where: short stacking energy: -54.506
Base-Backbone interact. energy: -0.879
local terms energy: -65.807353
where:
bonds (distance) C4'-P energy: -15.501
bonds (distance) P-C4' energy: -13.805
flat angles C4'-P-C4' energy: -10.644
flat angles P-C4'-P energy: -13.195
tors. eta vs tors. theta energy: -12.663
Dist. restrs. and SS energy: 1.081 (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: 4
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -333.107994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.107994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.178178 (E_RNA)
where:
Base-Base interactions energy: -238.183
where: short stacking energy: -97.043
Base-Backbone interact. energy: -0.888
local terms energy: -94.107819
where:
bonds (distance) C4'-P energy: -16.929
bonds (distance) P-C4' energy: -19.957
flat angles C4'-P-C4' energy: -16.887
flat angles P-C4'-P energy: -15.648
tors. eta vs tors. theta energy: -24.687
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: 249
Temperature: 0.964286
Total energy: -337.313625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.313625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.344622 (E_RNA)
where:
Base-Base interactions energy: -243.140
where: short stacking energy: -94.118
Base-Backbone interact. energy: 0.026
local terms energy: -94.231283
where:
bonds (distance) C4'-P energy: -21.505
bonds (distance) P-C4' energy: -16.395
flat angles C4'-P-C4' energy: -19.450
flat angles P-C4'-P energy: -17.584
tors. eta vs tors. theta energy: -19.298
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: 1
=====================================
Write number: 249
Temperature: 1.028571
Total energy: -319.675832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.675832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.087925 (E_RNA)
where:
Base-Base interactions energy: -229.683
where: short stacking energy: -93.898
Base-Backbone interact. energy: -0.194
local terms energy: -90.210854
where:
bonds (distance) C4'-P energy: -16.835
bonds (distance) P-C4' energy: -17.901
flat angles C4'-P-C4' energy: -20.199
flat angles P-C4'-P energy: -11.983
tors. eta vs tors. theta energy: -23.293
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 249
Temperature: 1.092857
Total energy: -320.961054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.961054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.000601 (E_RNA)
where:
Base-Base interactions energy: -236.299
where: short stacking energy: -92.421
Base-Backbone interact. energy: -1.082
local terms energy: -83.619475
where:
bonds (distance) C4'-P energy: -16.528
bonds (distance) P-C4' energy: -8.910
flat angles C4'-P-C4' energy: -20.387
flat angles P-C4'-P energy: -12.609
tors. eta vs tors. theta energy: -25.185
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 249
Temperature: 1.157143
Total energy: -278.513349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.513349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.744075 (E_RNA)
where:
Base-Base interactions energy: -194.646
where: short stacking energy: -78.539
Base-Backbone interact. energy: 0.500
local terms energy: -84.598440
where:
bonds (distance) C4'-P energy: -13.232
bonds (distance) P-C4' energy: -18.994
flat angles C4'-P-C4' energy: -18.044
flat angles P-C4'-P energy: -14.602
tors. eta vs tors. theta energy: -19.726
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: 6, replica: 6
=====================================
Write number: 249
Temperature: 1.221429
Total energy: -242.312093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.312093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.005079 (E_RNA)
where:
Base-Base interactions energy: -168.394
where: short stacking energy: -72.206
Base-Backbone interact. energy: -0.269
local terms energy: -75.342408
where:
bonds (distance) C4'-P energy: -15.899
bonds (distance) P-C4' energy: -17.154
flat angles C4'-P-C4' energy: -19.145
flat angles P-C4'-P energy: -7.866
tors. eta vs tors. theta energy: -15.279
Dist. restrs. and SS energy: 1.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 249
Temperature: 1.285714
Total energy: -207.145709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.145709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.030431 (E_RNA)
where:
Base-Base interactions energy: -147.665
where: short stacking energy: -47.449
Base-Backbone interact. energy: -0.219
local terms energy: -61.146853
where:
bonds (distance) C4'-P energy: -16.470
bonds (distance) P-C4' energy: -15.777
flat angles C4'-P-C4' energy: -13.151
flat angles P-C4'-P energy: -7.088
tors. eta vs tors. theta energy: -8.660
Dist. restrs. and SS energy: 1.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 249
Temperature: 1.350000
Total energy: -203.374326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.374326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.646515 (E_RNA)
where:
Base-Base interactions energy: -137.253
where: short stacking energy: -52.565
Base-Backbone interact. energy: -0.393
local terms energy: -71.001299
where:
bonds (distance) C4'-P energy: -18.415
bonds (distance) P-C4' energy: -19.369
flat angles C4'-P-C4' energy: -16.360
flat angles P-C4'-P energy: -8.417
tors. eta vs tors. theta energy: -8.440
Dist. restrs. and SS energy: 5.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 250
Temperature: 0.900000
Total energy: -336.399992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.399992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.422410 (E_RNA)
where:
Base-Base interactions energy: -241.963
where: short stacking energy: -99.443
Base-Backbone interact. energy: -0.686
local terms energy: -93.773391
where:
bonds (distance) C4'-P energy: -17.189
bonds (distance) P-C4' energy: -16.570
flat angles C4'-P-C4' energy: -20.781
flat angles P-C4'-P energy: -15.282
tors. eta vs tors. theta energy: -23.953
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: 5
=====================================
Write number: 250
Temperature: 0.964286
Total energy: -322.272021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.272021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.429808 (E_RNA)
where:
Base-Base interactions energy: -239.918
where: short stacking energy: -88.018
Base-Backbone interact. energy: -0.701
local terms energy: -81.811016
where:
bonds (distance) C4'-P energy: -13.837
bonds (distance) P-C4' energy: -17.536
flat angles C4'-P-C4' energy: -17.194
flat angles P-C4'-P energy: -11.416
tors. eta vs tors. theta energy: -21.829
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: 7
=====================================
Write number: 250
Temperature: 1.028571
Total energy: -332.191988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.191988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.311076 (E_RNA)
where:
Base-Base interactions energy: -242.718
where: short stacking energy: -102.587
Base-Backbone interact. energy: -0.601
local terms energy: -88.992159
where:
bonds (distance) C4'-P energy: -19.342
bonds (distance) P-C4' energy: -15.365
flat angles C4'-P-C4' energy: -18.713
flat angles P-C4'-P energy: -9.911
tors. eta vs tors. theta energy: -25.661
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: 1
=====================================
Write number: 250
Temperature: 1.092857
Total energy: -321.560897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.560897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.729351 (E_RNA)
where:
Base-Base interactions energy: -232.928
where: short stacking energy: -86.240
Base-Backbone interact. energy: -0.316
local terms energy: -88.485561
where:
bonds (distance) C4'-P energy: -13.498
bonds (distance) P-C4' energy: -16.998
flat angles C4'-P-C4' energy: -19.913
flat angles P-C4'-P energy: -14.641
tors. eta vs tors. theta energy: -23.435
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: 8
=====================================
Write number: 250
Temperature: 1.157143
Total energy: -274.862487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.862487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.066692 (E_RNA)
where:
Base-Base interactions energy: -196.374
where: short stacking energy: -74.976
Base-Backbone interact. energy: -1.176
local terms energy: -77.516607
where:
bonds (distance) C4'-P energy: -17.211
bonds (distance) P-C4' energy: -18.824
flat angles C4'-P-C4' energy: -17.928
flat angles P-C4'-P energy: -9.810
tors. eta vs tors. theta energy: -13.742
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: 6, replica: 6
=====================================
Write number: 250
Temperature: 1.221429
Total energy: -260.483526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.483526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.227672 (E_RNA)
where:
Base-Base interactions energy: -176.461
where: short stacking energy: -70.459
Base-Backbone interact. energy: -1.319
local terms energy: -83.447387
where:
bonds (distance) C4'-P energy: -17.809
bonds (distance) P-C4' energy: -17.953
flat angles C4'-P-C4' energy: -19.441
flat angles P-C4'-P energy: -12.329
tors. eta vs tors. theta energy: -15.915
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: 7, replica: 3
=====================================
Write number: 250
Temperature: 1.285714
Total energy: -211.986427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.986427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.120091 (E_RNA)
where:
Base-Base interactions energy: -147.512
where: short stacking energy: -58.931
Base-Backbone interact. energy: -0.396
local terms energy: -67.211646
where:
bonds (distance) C4'-P energy: -17.461
bonds (distance) P-C4' energy: -14.240
flat angles C4'-P-C4' energy: -14.391
flat angles P-C4'-P energy: -9.198
tors. eta vs tors. theta energy: -11.922
Dist. restrs. and SS energy: 3.134 (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: 2
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -196.975847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.975847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.828010 (E_RNA)
where:
Base-Base interactions energy: -146.390
where: short stacking energy: -65.061
Base-Backbone interact. energy: -1.038
local terms energy: -65.399960
where:
bonds (distance) C4'-P energy: -10.343
bonds (distance) P-C4' energy: -13.230
flat angles C4'-P-C4' energy: -17.746
flat angles P-C4'-P energy: -10.212
tors. eta vs tors. theta energy: -13.869
Dist. restrs. and SS energy: 15.852 (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: 4
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -333.822977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.822977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.895068 (E_RNA)
where:
Base-Base interactions energy: -240.991
where: short stacking energy: -100.576
Base-Backbone interact. energy: -0.569
local terms energy: -92.335148
where:
bonds (distance) C4'-P energy: -19.019
bonds (distance) P-C4' energy: -16.305
flat angles C4'-P-C4' energy: -18.719
flat angles P-C4'-P energy: -15.170
tors. eta vs tors. theta energy: -23.121
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: 7
=====================================
Write number: 251
Temperature: 0.964286
Total energy: -334.581645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.581645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.619585 (E_RNA)
where:
Base-Base interactions energy: -232.815
where: short stacking energy: -89.154
Base-Backbone interact. energy: -0.435
local terms energy: -101.369560
where:
bonds (distance) C4'-P energy: -19.670
bonds (distance) P-C4' energy: -18.393
flat angles C4'-P-C4' energy: -20.847
flat angles P-C4'-P energy: -18.063
tors. eta vs tors. theta energy: -24.396
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: 5
=====================================
Write number: 251
Temperature: 1.028571
Total energy: -324.907589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.907589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.954591 (E_RNA)
where:
Base-Base interactions energy: -231.327
where: short stacking energy: -90.121
Base-Backbone interact. energy: -0.931
local terms energy: -92.696411
where:
bonds (distance) C4'-P energy: -18.167
bonds (distance) P-C4' energy: -21.274
flat angles C4'-P-C4' energy: -16.404
flat angles P-C4'-P energy: -13.643
tors. eta vs tors. theta energy: -23.208
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: 251
Temperature: 1.092857
Total energy: -320.143633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.143633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.273800 (E_RNA)
where:
Base-Base interactions energy: -226.812
where: short stacking energy: -89.043
Base-Backbone interact. energy: 0.437
local terms energy: -93.898591
where:
bonds (distance) C4'-P energy: -18.602
bonds (distance) P-C4' energy: -16.546
flat angles C4'-P-C4' energy: -19.091
flat angles P-C4'-P energy: -14.665
tors. eta vs tors. theta energy: -24.996
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: 5, replica: 8
=====================================
Write number: 251
Temperature: 1.157143
Total energy: -288.935969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.935969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.001895 (E_RNA)
where:
Base-Base interactions energy: -207.206
where: short stacking energy: -83.861
Base-Backbone interact. energy: 0.343
local terms energy: -82.138276
where:
bonds (distance) C4'-P energy: -19.797
bonds (distance) P-C4' energy: -16.908
flat angles C4'-P-C4' energy: -13.790
flat angles P-C4'-P energy: -11.949
tors. eta vs tors. theta energy: -19.694
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: 6, replica: 3
=====================================
Write number: 251
Temperature: 1.221429
Total energy: -200.618277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.618277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.640535 (E_RNA)
where:
Base-Base interactions energy: -142.747
where: short stacking energy: -55.848
Base-Backbone interact. energy: -0.961
local terms energy: -60.933088
where:
bonds (distance) C4'-P energy: -14.213
bonds (distance) P-C4' energy: -17.282
flat angles C4'-P-C4' energy: -18.159
flat angles P-C4'-P energy: -7.569
tors. eta vs tors. theta energy: -3.709
Dist. restrs. and SS energy: 4.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 251
Temperature: 1.285714
Total energy: -238.394862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.394862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.322000 (E_RNA)
where:
Base-Base interactions energy: -172.976
where: short stacking energy: -68.597
Base-Backbone interact. energy: -0.262
local terms energy: -66.084498
where:
bonds (distance) C4'-P energy: -14.988
bonds (distance) P-C4' energy: -12.417
flat angles C4'-P-C4' energy: -15.569
flat angles P-C4'-P energy: -10.039
tors. eta vs tors. theta energy: -13.071
Dist. restrs. and SS energy: 0.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -199.510845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.510845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.480832 (E_RNA)
where:
Base-Base interactions energy: -135.776
where: short stacking energy: -53.769
Base-Backbone interact. energy: 0.377
local terms energy: -68.081725
where:
bonds (distance) C4'-P energy: -13.385
bonds (distance) P-C4' energy: -18.414
flat angles C4'-P-C4' energy: -11.760
flat angles P-C4'-P energy: -11.696
tors. eta vs tors. theta energy: -12.826
Dist. restrs. and SS energy: 3.970 (S_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: 252
Temperature: 0.900000
Total energy: -332.042147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.042147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.042147 (E_RNA)
where:
Base-Base interactions energy: -244.716
where: short stacking energy: -95.340
Base-Backbone interact. energy: -0.990
local terms energy: -86.335856
where:
bonds (distance) C4'-P energy: -13.138
bonds (distance) P-C4' energy: -18.876
flat angles C4'-P-C4' energy: -18.802
flat angles P-C4'-P energy: -9.985
tors. eta vs tors. theta energy: -25.534
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: 252
Temperature: 0.964286
Total energy: -333.411705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.411705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.487774 (E_RNA)
where:
Base-Base interactions energy: -236.013
where: short stacking energy: -94.916
Base-Backbone interact. energy: -0.602
local terms energy: -96.872296
where:
bonds (distance) C4'-P energy: -22.134
bonds (distance) P-C4' energy: -12.592
flat angles C4'-P-C4' energy: -21.443
flat angles P-C4'-P energy: -15.437
tors. eta vs tors. theta energy: -25.267
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: 1
=====================================
Write number: 252
Temperature: 1.028571
Total energy: -333.438184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.438184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.438184 (E_RNA)
where:
Base-Base interactions energy: -247.545
where: short stacking energy: -104.748
Base-Backbone interact. energy: -0.573
local terms energy: -85.319823
where:
bonds (distance) C4'-P energy: -11.567
bonds (distance) P-C4' energy: -15.096
flat angles C4'-P-C4' energy: -22.260
flat angles P-C4'-P energy: -12.732
tors. eta vs tors. theta energy: -23.664
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: 252
Temperature: 1.092857
Total energy: -309.268378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.268378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.508110 (E_RNA)
where:
Base-Base interactions energy: -227.139
where: short stacking energy: -86.425
Base-Backbone interact. energy: 1.022
local terms energy: -83.391254
where:
bonds (distance) C4'-P energy: -16.950
bonds (distance) P-C4' energy: -20.459
flat angles C4'-P-C4' energy: -18.947
flat angles P-C4'-P energy: -6.348
tors. eta vs tors. theta energy: -20.687
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: 8
=====================================
Write number: 252
Temperature: 1.157143
Total energy: -297.587246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.587246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.822775 (E_RNA)
where:
Base-Base interactions energy: -212.606
where: short stacking energy: -81.390
Base-Backbone interact. energy: -0.025
local terms energy: -85.191877
where:
bonds (distance) C4'-P energy: -20.085
bonds (distance) P-C4' energy: -17.338
flat angles C4'-P-C4' energy: -15.746
flat angles P-C4'-P energy: -12.392
tors. eta vs tors. theta energy: -19.629
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 252
Temperature: 1.221429
Total energy: -242.460709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.460709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.951151 (E_RNA)
where:
Base-Base interactions energy: -173.139
where: short stacking energy: -60.339
Base-Backbone interact. energy: -0.869
local terms energy: -69.943068
where:
bonds (distance) C4'-P energy: -18.159
bonds (distance) P-C4' energy: -21.600
flat angles C4'-P-C4' energy: -13.871
flat angles P-C4'-P energy: -8.870
tors. eta vs tors. theta energy: -7.442
Dist. restrs. and SS energy: 1.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 252
Temperature: 1.285714
Total energy: -249.738879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.738879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.102144 (E_RNA)
where:
Base-Base interactions energy: -171.882
where: short stacking energy: -68.275
Base-Backbone interact. energy: 1.291
local terms energy: -80.511963
where:
bonds (distance) C4'-P energy: -18.520
bonds (distance) P-C4' energy: -16.042
flat angles C4'-P-C4' energy: -21.315
flat angles P-C4'-P energy: -13.905
tors. eta vs tors. theta energy: -10.730
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: 8, replica: 2
=====================================
Write number: 252
Temperature: 1.350000
Total energy: -233.618913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.618913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.895978 (E_RNA)
where:
Base-Base interactions energy: -168.372
where: short stacking energy: -72.446
Base-Backbone interact. energy: -0.630
local terms energy: -65.893715
where:
bonds (distance) C4'-P energy: -11.510
bonds (distance) P-C4' energy: -11.539
flat angles C4'-P-C4' energy: -9.161
flat angles P-C4'-P energy: -13.168
tors. eta vs tors. theta energy: -20.516
Dist. restrs. and SS energy: 1.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 253
Temperature: 0.900000
Total energy: -332.568558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.568558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.599511 (E_RNA)
where:
Base-Base interactions energy: -237.604
where: short stacking energy: -95.818
Base-Backbone interact. energy: -0.383
local terms energy: -94.611913
where:
bonds (distance) C4'-P energy: -16.862
bonds (distance) P-C4' energy: -19.592
flat angles C4'-P-C4' energy: -18.059
flat angles P-C4'-P energy: -15.394
tors. eta vs tors. theta energy: -24.705
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: 1
=====================================
Write number: 253
Temperature: 0.964286
Total energy: -323.664285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.664285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.013122 (E_RNA)
where:
Base-Base interactions energy: -230.536
where: short stacking energy: -89.105
Base-Backbone interact. energy: -0.538
local terms energy: -92.939031
where:
bonds (distance) C4'-P energy: -16.970
bonds (distance) P-C4' energy: -17.421
flat angles C4'-P-C4' energy: -19.556
flat angles P-C4'-P energy: -17.208
tors. eta vs tors. theta energy: -21.783
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 253
Temperature: 1.028571
Total energy: -319.604377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.604377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.738175 (E_RNA)
where:
Base-Base interactions energy: -223.167
where: short stacking energy: -81.511
Base-Backbone interact. energy: -0.769
local terms energy: -95.802373
where:
bonds (distance) C4'-P energy: -18.334
bonds (distance) P-C4' energy: -18.338
flat angles C4'-P-C4' energy: -22.322
flat angles P-C4'-P energy: -14.152
tors. eta vs tors. theta energy: -22.657
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: 5
=====================================
Write number: 253
Temperature: 1.092857
Total energy: -310.753332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.753332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.375529 (E_RNA)
where:
Base-Base interactions energy: -215.901
where: short stacking energy: -90.763
Base-Backbone interact. energy: -0.238
local terms energy: -95.236493
where:
bonds (distance) C4'-P energy: -18.524
bonds (distance) P-C4' energy: -20.470
flat angles C4'-P-C4' energy: -19.156
flat angles P-C4'-P energy: -15.692
tors. eta vs tors. theta energy: -21.395
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 253
Temperature: 1.157143
Total energy: -294.985394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.985394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.002243 (E_RNA)
where:
Base-Base interactions energy: -212.432
where: short stacking energy: -83.954
Base-Backbone interact. energy: -0.420
local terms energy: -82.149644
where:
bonds (distance) C4'-P energy: -17.707
bonds (distance) P-C4' energy: -18.635
flat angles C4'-P-C4' energy: -13.936
flat angles P-C4'-P energy: -14.733
tors. eta vs tors. theta energy: -17.138
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: 6, replica: 6
=====================================
Write number: 253
Temperature: 1.221429
Total energy: -245.093347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.093347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.015375 (E_RNA)
where:
Base-Base interactions energy: -170.741
where: short stacking energy: -63.493
Base-Backbone interact. energy: -0.420
local terms energy: -74.854482
where:
bonds (distance) C4'-P energy: -18.320
bonds (distance) P-C4' energy: -16.854
flat angles C4'-P-C4' energy: -13.617
flat angles P-C4'-P energy: -10.341
tors. eta vs tors. theta energy: -15.723
Dist. restrs. and SS energy: 0.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 253
Temperature: 1.285714
Total energy: -236.780642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.780642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.139832 (E_RNA)
where:
Base-Base interactions energy: -175.611
where: short stacking energy: -65.878
Base-Backbone interact. energy: -0.754
local terms energy: -60.775184
where:
bonds (distance) C4'-P energy: -14.251
bonds (distance) P-C4' energy: -20.142
flat angles C4'-P-C4' energy: -4.752
flat angles P-C4'-P energy: -11.430
tors. eta vs tors. theta energy: -10.200
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: 8, replica: 2
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -221.575485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.575485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.747935 (E_RNA)
where:
Base-Base interactions energy: -157.933
where: short stacking energy: -72.159
Base-Backbone interact. energy: -0.231
local terms energy: -67.584034
where:
bonds (distance) C4'-P energy: -13.630
bonds (distance) P-C4' energy: -7.421
flat angles C4'-P-C4' energy: -12.671
flat angles P-C4'-P energy: -12.946
tors. eta vs tors. theta energy: -20.916
Dist. restrs. and SS energy: 4.172 (S_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: 254
Temperature: 0.900000
Total energy: -327.921168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.921168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.956157 (E_RNA)
where:
Base-Base interactions energy: -232.602
where: short stacking energy: -100.532
Base-Backbone interact. energy: -0.755
local terms energy: -94.599640
where:
bonds (distance) C4'-P energy: -17.335
bonds (distance) P-C4' energy: -21.950
flat angles C4'-P-C4' energy: -16.914
flat angles P-C4'-P energy: -15.235
tors. eta vs tors. theta energy: -23.166
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: 1
=====================================
Write number: 254
Temperature: 0.964286
Total energy: -330.109058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.109058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.219971 (E_RNA)
where:
Base-Base interactions energy: -238.957
where: short stacking energy: -93.927
Base-Backbone interact. energy: -0.566
local terms energy: -90.696755
where:
bonds (distance) C4'-P energy: -16.751
bonds (distance) P-C4' energy: -17.083
flat angles C4'-P-C4' energy: -19.495
flat angles P-C4'-P energy: -14.830
tors. eta vs tors. theta energy: -22.538
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: 254
Temperature: 1.028571
Total energy: -319.096838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.096838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.137013 (E_RNA)
where:
Base-Base interactions energy: -234.258
where: short stacking energy: -92.502
Base-Backbone interact. energy: 0.089
local terms energy: -84.968354
where:
bonds (distance) C4'-P energy: -12.064
bonds (distance) P-C4' energy: -18.657
flat angles C4'-P-C4' energy: -17.532
flat angles P-C4'-P energy: -13.105
tors. eta vs tors. theta energy: -23.611
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 254
Temperature: 1.092857
Total energy: -312.142488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.142488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.307615 (E_RNA)
where:
Base-Base interactions energy: -228.004
where: short stacking energy: -81.038
Base-Backbone interact. energy: -0.376
local terms energy: -83.927808
where:
bonds (distance) C4'-P energy: -18.751
bonds (distance) P-C4' energy: -18.167
flat angles C4'-P-C4' energy: -14.308
flat angles P-C4'-P energy: -12.023
tors. eta vs tors. theta energy: -20.678
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: 8
=====================================
Write number: 254
Temperature: 1.157143
Total energy: -284.627952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.627952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.710942 (E_RNA)
where:
Base-Base interactions energy: -206.248
where: short stacking energy: -75.329
Base-Backbone interact. energy: -0.719
local terms energy: -77.743853
where:
bonds (distance) C4'-P energy: -18.044
bonds (distance) P-C4' energy: -16.906
flat angles C4'-P-C4' energy: -15.268
flat angles P-C4'-P energy: -11.925
tors. eta vs tors. theta energy: -15.601
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: 6
=====================================
Write number: 254
Temperature: 1.221429
Total energy: -248.963401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.963401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.207598 (E_RNA)
where:
Base-Base interactions energy: -178.495
where: short stacking energy: -67.312
Base-Backbone interact. energy: -0.242
local terms energy: -75.471159
where:
bonds (distance) C4'-P energy: -15.175
bonds (distance) P-C4' energy: -16.984
flat angles C4'-P-C4' energy: -16.332
flat angles P-C4'-P energy: -14.527
tors. eta vs tors. theta energy: -12.454
Dist. restrs. and SS energy: 5.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 254
Temperature: 1.285714
Total energy: -202.117459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.117459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.901184 (E_RNA)
where:
Base-Base interactions energy: -150.910
where: short stacking energy: -61.847
Base-Backbone interact. energy: -0.775
local terms energy: -56.215641
where:
bonds (distance) C4'-P energy: -13.082
bonds (distance) P-C4' energy: -11.196
flat angles C4'-P-C4' energy: -16.167
flat angles P-C4'-P energy: -4.722
tors. eta vs tors. theta energy: -11.049
Dist. restrs. and SS energy: 5.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 254
Temperature: 1.350000
Total energy: -229.907992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.907992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.820763 (E_RNA)
where:
Base-Base interactions energy: -167.214
where: short stacking energy: -60.369
Base-Backbone interact. energy: -0.560
local terms energy: -63.045915
where:
bonds (distance) C4'-P energy: -17.276
bonds (distance) P-C4' energy: -13.606
flat angles C4'-P-C4' energy: -14.099
flat angles P-C4'-P energy: -12.285
tors. eta vs tors. theta energy: -5.779
Dist. restrs. and SS energy: 0.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 255
Temperature: 0.900000
Total energy: -351.604757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.604757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.618907 (E_RNA)
where:
Base-Base interactions energy: -252.495
where: short stacking energy: -104.175
Base-Backbone interact. energy: -0.932
local terms energy: -98.192158
where:
bonds (distance) C4'-P energy: -19.065
bonds (distance) P-C4' energy: -22.849
flat angles C4'-P-C4' energy: -17.194
flat angles P-C4'-P energy: -14.459
tors. eta vs tors. theta energy: -24.625
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: 1
=====================================
Write number: 255
Temperature: 0.964286
Total energy: -338.715734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.715734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.738902 (E_RNA)
where:
Base-Base interactions energy: -243.644
where: short stacking energy: -93.303
Base-Backbone interact. energy: -1.296
local terms energy: -93.798630
where:
bonds (distance) C4'-P energy: -14.548
bonds (distance) P-C4' energy: -19.385
flat angles C4'-P-C4' energy: -21.299
flat angles P-C4'-P energy: -16.609
tors. eta vs tors. theta energy: -21.958
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: 7
=====================================
Write number: 255
Temperature: 1.028571
Total energy: -316.345521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.345521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.459386 (E_RNA)
where:
Base-Base interactions energy: -229.102
where: short stacking energy: -88.831
Base-Backbone interact. energy: -0.233
local terms energy: -87.124432
where:
bonds (distance) C4'-P energy: -17.290
bonds (distance) P-C4' energy: -15.833
flat angles C4'-P-C4' energy: -17.906
flat angles P-C4'-P energy: -13.552
tors. eta vs tors. theta energy: -22.544
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: 255
Temperature: 1.092857
Total energy: -302.509204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.509204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.816727 (E_RNA)
where:
Base-Base interactions energy: -217.390
where: short stacking energy: -86.015
Base-Backbone interact. energy: -1.145
local terms energy: -84.281549
where:
bonds (distance) C4'-P energy: -17.087
bonds (distance) P-C4' energy: -17.013
flat angles C4'-P-C4' energy: -23.268
flat angles P-C4'-P energy: -9.632
tors. eta vs tors. theta energy: -17.283
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: 5
=====================================
Write number: 255
Temperature: 1.157143
Total energy: -291.998462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.998462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.497558 (E_RNA)
where:
Base-Base interactions energy: -206.530
where: short stacking energy: -77.766
Base-Backbone interact. energy: -0.415
local terms energy: -85.553154
where:
bonds (distance) C4'-P energy: -17.389
bonds (distance) P-C4' energy: -18.845
flat angles C4'-P-C4' energy: -20.343
flat angles P-C4'-P energy: -12.823
tors. eta vs tors. theta energy: -16.153
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 255
Temperature: 1.221429
Total energy: -252.567440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.567440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.784385 (E_RNA)
where:
Base-Base interactions energy: -173.670
where: short stacking energy: -76.322
Base-Backbone interact. energy: -0.716
local terms energy: -79.399230
where:
bonds (distance) C4'-P energy: -13.613
bonds (distance) P-C4' energy: -19.084
flat angles C4'-P-C4' energy: -20.814
flat angles P-C4'-P energy: -10.325
tors. eta vs tors. theta energy: -15.563
Dist. restrs. and SS energy: 1.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 255
Temperature: 1.285714
Total energy: -201.432036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.432036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.090972 (E_RNA)
where:
Base-Base interactions energy: -150.144
where: short stacking energy: -47.380
Base-Backbone interact. energy: -0.344
local terms energy: -59.602153
where:
bonds (distance) C4'-P energy: -15.510
bonds (distance) P-C4' energy: -17.592
flat angles C4'-P-C4' energy: -14.023
flat angles P-C4'-P energy: -5.356
tors. eta vs tors. theta energy: -7.120
Dist. restrs. and SS energy: 8.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 255
Temperature: 1.350000
Total energy: -220.296534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.296534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.150994 (E_RNA)
where:
Base-Base interactions energy: -157.589
where: short stacking energy: -60.422
Base-Backbone interact. energy: 0.193
local terms energy: -68.754876
where:
bonds (distance) C4'-P energy: -18.515
bonds (distance) P-C4' energy: -18.355
flat angles C4'-P-C4' energy: -11.562
flat angles P-C4'-P energy: -12.664
tors. eta vs tors. theta energy: -7.658
Dist. restrs. and SS energy: 5.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 256
Temperature: 0.900000
Total energy: -345.778498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.778498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.885300 (E_RNA)
where:
Base-Base interactions energy: -239.910
where: short stacking energy: -102.760
Base-Backbone interact. energy: -0.811
local terms energy: -105.164279
where:
bonds (distance) C4'-P energy: -21.496
bonds (distance) P-C4' energy: -21.261
flat angles C4'-P-C4' energy: -21.101
flat angles P-C4'-P energy: -13.558
tors. eta vs tors. theta energy: -27.749
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: 1
=====================================
Write number: 256
Temperature: 0.964286
Total energy: -319.374487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.374487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.434342 (E_RNA)
where:
Base-Base interactions energy: -230.647
where: short stacking energy: -88.437
Base-Backbone interact. energy: -0.459
local terms energy: -88.328386
where:
bonds (distance) C4'-P energy: -18.469
bonds (distance) P-C4' energy: -21.196
flat angles C4'-P-C4' energy: -16.637
flat angles P-C4'-P energy: -12.181
tors. eta vs tors. theta energy: -19.845
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: 7
=====================================
Write number: 256
Temperature: 1.028571
Total energy: -321.302606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.302606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.551565 (E_RNA)
where:
Base-Base interactions energy: -221.006
where: short stacking energy: -90.947
Base-Backbone interact. energy: -0.372
local terms energy: -100.173886
where:
bonds (distance) C4'-P energy: -19.430
bonds (distance) P-C4' energy: -20.756
flat angles C4'-P-C4' energy: -20.662
flat angles P-C4'-P energy: -15.453
tors. eta vs tors. theta energy: -23.872
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 256
Temperature: 1.092857
Total energy: -297.900481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.900481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.093365 (E_RNA)
where:
Base-Base interactions energy: -215.036
where: short stacking energy: -74.040
Base-Backbone interact. energy: -0.803
local terms energy: -82.254786
where:
bonds (distance) C4'-P energy: -15.994
bonds (distance) P-C4' energy: -13.080
flat angles C4'-P-C4' energy: -18.577
flat angles P-C4'-P energy: -16.871
tors. eta vs tors. theta energy: -17.733
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: 5
=====================================
Write number: 256
Temperature: 1.157143
Total energy: -298.745482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.745482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.958081 (E_RNA)
where:
Base-Base interactions energy: -213.734
where: short stacking energy: -78.162
Base-Backbone interact. energy: -1.104
local terms energy: -84.120342
where:
bonds (distance) C4'-P energy: -15.101
bonds (distance) P-C4' energy: -18.942
flat angles C4'-P-C4' energy: -18.634
flat angles P-C4'-P energy: -11.585
tors. eta vs tors. theta energy: -19.858
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: 6
=====================================
Write number: 256
Temperature: 1.221429
Total energy: -264.691934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.691934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.078009 (E_RNA)
where:
Base-Base interactions energy: -186.383
where: short stacking energy: -77.920
Base-Backbone interact. energy: -0.025
local terms energy: -78.670558
where:
bonds (distance) C4'-P energy: -19.050
bonds (distance) P-C4' energy: -15.642
flat angles C4'-P-C4' energy: -13.119
flat angles P-C4'-P energy: -8.488
tors. eta vs tors. theta energy: -22.373
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: 7, replica: 3
=====================================
Write number: 256
Temperature: 1.285714
Total energy: -215.664766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.664766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.419154 (E_RNA)
where:
Base-Base interactions energy: -149.041
where: short stacking energy: -58.827
Base-Backbone interact. energy: 1.567
local terms energy: -72.944600
where:
bonds (distance) C4'-P energy: -17.243
bonds (distance) P-C4' energy: -16.536
flat angles C4'-P-C4' energy: -15.547
flat angles P-C4'-P energy: -11.694
tors. eta vs tors. theta energy: -11.924
Dist. restrs. and SS energy: 4.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -192.209448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.209448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.278091 (E_RNA)
where:
Base-Base interactions energy: -126.196
where: short stacking energy: -41.311
Base-Backbone interact. energy: 1.714
local terms energy: -77.795902
where:
bonds (distance) C4'-P energy: -21.062
bonds (distance) P-C4' energy: -20.638
flat angles C4'-P-C4' energy: -16.588
flat angles P-C4'-P energy: -11.520
tors. eta vs tors. theta energy: -7.988
Dist. restrs. and SS energy: 10.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 257
Temperature: 0.900000
Total energy: -339.789180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.789180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.800206 (E_RNA)
where:
Base-Base interactions energy: -237.329
where: short stacking energy: -99.083
Base-Backbone interact. energy: -0.343
local terms energy: -102.128209
where:
bonds (distance) C4'-P energy: -21.120
bonds (distance) P-C4' energy: -22.802
flat angles C4'-P-C4' energy: -17.542
flat angles P-C4'-P energy: -13.793
tors. eta vs tors. theta energy: -26.870
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 257
Temperature: 0.964286
Total energy: -315.270170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.270170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.342071 (E_RNA)
where:
Base-Base interactions energy: -228.488
where: short stacking energy: -89.195
Base-Backbone interact. energy: -0.165
local terms energy: -86.688811
where:
bonds (distance) C4'-P energy: -17.152
bonds (distance) P-C4' energy: -20.574
flat angles C4'-P-C4' energy: -17.679
flat angles P-C4'-P energy: -11.299
tors. eta vs tors. theta energy: -19.985
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 257
Temperature: 1.028571
Total energy: -318.547635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.547635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.646953 (E_RNA)
where:
Base-Base interactions energy: -227.038
where: short stacking energy: -93.652
Base-Backbone interact. energy: -0.691
local terms energy: -90.917575
where:
bonds (distance) C4'-P energy: -17.662
bonds (distance) P-C4' energy: -17.698
flat angles C4'-P-C4' energy: -21.031
flat angles P-C4'-P energy: -12.188
tors. eta vs tors. theta energy: -22.338
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: 257
Temperature: 1.092857
Total energy: -302.852413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.852413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.901771 (E_RNA)
where:
Base-Base interactions energy: -215.936
where: short stacking energy: -81.463
Base-Backbone interact. energy: -0.506
local terms energy: -86.459411
where:
bonds (distance) C4'-P energy: -18.639
bonds (distance) P-C4' energy: -18.070
flat angles C4'-P-C4' energy: -16.884
flat angles P-C4'-P energy: -14.893
tors. eta vs tors. theta energy: -17.973
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: 5, replica: 5
=====================================
Write number: 257
Temperature: 1.157143
Total energy: -292.905845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.905845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.982936 (E_RNA)
where:
Base-Base interactions energy: -221.070
where: short stacking energy: -87.175
Base-Backbone interact. energy: -0.124
local terms energy: -71.788446
where:
bonds (distance) C4'-P energy: -14.264
bonds (distance) P-C4' energy: -18.787
flat angles C4'-P-C4' energy: -17.178
flat angles P-C4'-P energy: -2.382
tors. eta vs tors. theta energy: -19.178
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: 6, replica: 6
=====================================
Write number: 257
Temperature: 1.221429
Total energy: -269.594027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.594027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.225978 (E_RNA)
where:
Base-Base interactions energy: -192.165
where: short stacking energy: -74.031
Base-Backbone interact. energy: -0.099
local terms energy: -77.961652
where:
bonds (distance) C4'-P energy: -18.987
bonds (distance) P-C4' energy: -13.835
flat angles C4'-P-C4' energy: -15.817
flat angles P-C4'-P energy: -10.323
tors. eta vs tors. theta energy: -19.000
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: 7, replica: 3
=====================================
Write number: 257
Temperature: 1.285714
Total energy: -221.608322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.608322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.426536 (E_RNA)
where:
Base-Base interactions energy: -148.776
where: short stacking energy: -52.613
Base-Backbone interact. energy: -1.025
local terms energy: -72.625550
where:
bonds (distance) C4'-P energy: -18.893
bonds (distance) P-C4' energy: -20.588
flat angles C4'-P-C4' energy: -11.266
flat angles P-C4'-P energy: -7.304
tors. eta vs tors. theta energy: -14.575
Dist. restrs. and SS energy: 0.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -183.906831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.906831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.755275 (E_RNA)
where:
Base-Base interactions energy: -125.159
where: short stacking energy: -51.455
Base-Backbone interact. energy: -0.245
local terms energy: -70.351517
where:
bonds (distance) C4'-P energy: -17.876
bonds (distance) P-C4' energy: -14.315
flat angles C4'-P-C4' energy: -17.593
flat angles P-C4'-P energy: -14.414
tors. eta vs tors. theta energy: -6.153
Dist. restrs. and SS energy: 11.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -320.803298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.803298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.877102 (E_RNA)
where:
Base-Base interactions energy: -233.185
where: short stacking energy: -91.957
Base-Backbone interact. energy: -0.830
local terms energy: -86.862047
where:
bonds (distance) C4'-P energy: -15.303
bonds (distance) P-C4' energy: -16.777
flat angles C4'-P-C4' energy: -19.001
flat angles P-C4'-P energy: -12.656
tors. eta vs tors. theta energy: -23.124
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: 4
=====================================
Write number: 258
Temperature: 0.964286
Total energy: -333.936246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.936246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.005108 (E_RNA)
where:
Base-Base interactions energy: -234.770
where: short stacking energy: -96.522
Base-Backbone interact. energy: -0.507
local terms energy: -98.728178
where:
bonds (distance) C4'-P energy: -18.825
bonds (distance) P-C4' energy: -17.079
flat angles C4'-P-C4' energy: -18.021
flat angles P-C4'-P energy: -18.403
tors. eta vs tors. theta energy: -26.400
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 258
Temperature: 1.028571
Total energy: -310.904027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.904027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.070497 (E_RNA)
where:
Base-Base interactions energy: -227.877
where: short stacking energy: -90.862
Base-Backbone interact. energy: -0.710
local terms energy: -82.482682
where:
bonds (distance) C4'-P energy: -11.784
bonds (distance) P-C4' energy: -12.616
flat angles C4'-P-C4' energy: -19.122
flat angles P-C4'-P energy: -14.902
tors. eta vs tors. theta energy: -24.058
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: 258
Temperature: 1.092857
Total energy: -316.313904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.313904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.432373 (E_RNA)
where:
Base-Base interactions energy: -220.017
where: short stacking energy: -83.855
Base-Backbone interact. energy: -0.261
local terms energy: -96.154996
where:
bonds (distance) C4'-P energy: -18.271
bonds (distance) P-C4' energy: -19.245
flat angles C4'-P-C4' energy: -21.671
flat angles P-C4'-P energy: -16.316
tors. eta vs tors. theta energy: -20.652
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 258
Temperature: 1.157143
Total energy: -307.810114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.810114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.864812 (E_RNA)
where:
Base-Base interactions energy: -227.948
where: short stacking energy: -91.906
Base-Backbone interact. energy: -0.093
local terms energy: -79.823410
where:
bonds (distance) C4'-P energy: -15.233
bonds (distance) P-C4' energy: -13.413
flat angles C4'-P-C4' energy: -16.430
flat angles P-C4'-P energy: -13.863
tors. eta vs tors. theta energy: -20.884
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: 6
=====================================
Write number: 258
Temperature: 1.221429
Total energy: -281.577442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.577442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.577442 (E_RNA)
where:
Base-Base interactions energy: -200.385
where: short stacking energy: -79.188
Base-Backbone interact. energy: -0.429
local terms energy: -80.763551
where:
bonds (distance) C4'-P energy: -23.951
bonds (distance) P-C4' energy: -15.939
flat angles C4'-P-C4' energy: -15.219
flat angles P-C4'-P energy: -8.562
tors. eta vs tors. theta energy: -17.093
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: 258
Temperature: 1.285714
Total energy: -197.278637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.278637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.158083 (E_RNA)
where:
Base-Base interactions energy: -127.181
where: short stacking energy: -39.554
Base-Backbone interact. energy: -0.438
local terms energy: -70.539940
where:
bonds (distance) C4'-P energy: -9.563
bonds (distance) P-C4' energy: -20.258
flat angles C4'-P-C4' energy: -17.298
flat angles P-C4'-P energy: -13.894
tors. eta vs tors. theta energy: -9.526
Dist. restrs. and SS energy: 0.879 (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: 3
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -202.557326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.557326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.972242 (E_RNA)
where:
Base-Base interactions energy: -140.126
where: short stacking energy: -64.151
Base-Backbone interact. energy: -0.332
local terms energy: -66.513534
where:
bonds (distance) C4'-P energy: -15.770
bonds (distance) P-C4' energy: -15.210
flat angles C4'-P-C4' energy: -14.224
flat angles P-C4'-P energy: -10.382
tors. eta vs tors. theta energy: -10.928
Dist. restrs. and SS energy: 4.415 (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: 1
=====================================
Write number: 259
Temperature: 0.900000
Total energy: -318.335106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.335106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.364478 (E_RNA)
where:
Base-Base interactions energy: -226.106
where: short stacking energy: -86.053
Base-Backbone interact. energy: -0.386
local terms energy: -91.871761
where:
bonds (distance) C4'-P energy: -19.351
bonds (distance) P-C4' energy: -18.937
flat angles C4'-P-C4' energy: -17.663
flat angles P-C4'-P energy: -13.246
tors. eta vs tors. theta energy: -22.675
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: 4
=====================================
Write number: 259
Temperature: 0.964286
Total energy: -338.848570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.848570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.921402 (E_RNA)
where:
Base-Base interactions energy: -239.493
where: short stacking energy: -96.283
Base-Backbone interact. energy: 0.414
local terms energy: -99.842483
where:
bonds (distance) C4'-P energy: -15.686
bonds (distance) P-C4' energy: -19.210
flat angles C4'-P-C4' energy: -20.500
flat angles P-C4'-P energy: -17.831
tors. eta vs tors. theta energy: -26.616
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: 259
Temperature: 1.028571
Total energy: -318.803243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.803243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.879443 (E_RNA)
where:
Base-Base interactions energy: -226.582
where: short stacking energy: -90.752
Base-Backbone interact. energy: -0.086
local terms energy: -92.211077
where:
bonds (distance) C4'-P energy: -19.430
bonds (distance) P-C4' energy: -15.059
flat angles C4'-P-C4' energy: -20.301
flat angles P-C4'-P energy: -12.745
tors. eta vs tors. theta energy: -24.677
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: 5
=====================================
Write number: 259
Temperature: 1.092857
Total energy: -301.251434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.251434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.405463 (E_RNA)
where:
Base-Base interactions energy: -221.869
where: short stacking energy: -83.423
Base-Backbone interact. energy: 1.108
local terms energy: -80.644292
where:
bonds (distance) C4'-P energy: -16.847
bonds (distance) P-C4' energy: -13.001
flat angles C4'-P-C4' energy: -19.979
flat angles P-C4'-P energy: -12.969
tors. eta vs tors. theta energy: -17.848
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: 5, replica: 8
=====================================
Write number: 259
Temperature: 1.157143
Total energy: -288.139657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.139657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.632881 (E_RNA)
where:
Base-Base interactions energy: -209.932
where: short stacking energy: -80.734
Base-Backbone interact. energy: 0.071
local terms energy: -78.771158
where:
bonds (distance) C4'-P energy: -20.183
bonds (distance) P-C4' energy: -9.394
flat angles C4'-P-C4' energy: -12.910
flat angles P-C4'-P energy: -15.354
tors. eta vs tors. theta energy: -20.930
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 259
Temperature: 1.221429
Total energy: -264.986620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.986620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.990879 (E_RNA)
where:
Base-Base interactions energy: -191.375
where: short stacking energy: -71.940
Base-Backbone interact. energy: -0.733
local terms energy: -72.883123
where:
bonds (distance) C4'-P energy: -17.417
bonds (distance) P-C4' energy: -14.899
flat angles C4'-P-C4' energy: -16.069
flat angles P-C4'-P energy: -5.033
tors. eta vs tors. theta energy: -19.465
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: 7, replica: 2
=====================================
Write number: 259
Temperature: 1.285714
Total energy: -197.881818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.881818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.757494 (E_RNA)
where:
Base-Base interactions energy: -142.090
where: short stacking energy: -53.363
Base-Backbone interact. energy: -0.491
local terms energy: -59.177106
where:
bonds (distance) C4'-P energy: -10.679
bonds (distance) P-C4' energy: -20.584
flat angles C4'-P-C4' energy: -18.152
flat angles P-C4'-P energy: -6.256
tors. eta vs tors. theta energy: -3.507
Dist. restrs. and SS energy: 3.876 (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: 3
=====================================
Write number: 259
Temperature: 1.350000
Total energy: -190.415533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.415533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.669398 (E_RNA)
where:
Base-Base interactions energy: -136.376
where: short stacking energy: -50.981
Base-Backbone interact. energy: -0.501
local terms energy: -56.792616
where:
bonds (distance) C4'-P energy: -16.604
bonds (distance) P-C4' energy: -12.502
flat angles C4'-P-C4' energy: -13.566
flat angles P-C4'-P energy: -6.466
tors. eta vs tors. theta energy: -7.656
Dist. restrs. and SS energy: 3.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 260
Temperature: 0.900000
Total energy: -337.041559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.041559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.128471 (E_RNA)
where:
Base-Base interactions energy: -239.967
where: short stacking energy: -104.701
Base-Backbone interact. energy: 1.677
local terms energy: -98.838185
where:
bonds (distance) C4'-P energy: -14.235
bonds (distance) P-C4' energy: -20.689
flat angles C4'-P-C4' energy: -18.220
flat angles P-C4'-P energy: -18.254
tors. eta vs tors. theta energy: -27.440
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: 1
=====================================
Write number: 260
Temperature: 0.964286
Total energy: -314.253773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.253773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.495207 (E_RNA)
where:
Base-Base interactions energy: -221.618
where: short stacking energy: -83.285
Base-Backbone interact. energy: -0.517
local terms energy: -92.360136
where:
bonds (distance) C4'-P energy: -19.430
bonds (distance) P-C4' energy: -20.309
flat angles C4'-P-C4' energy: -20.660
flat angles P-C4'-P energy: -12.090
tors. eta vs tors. theta energy: -19.871
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 260
Temperature: 1.028571
Total energy: -328.597096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.597096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.645541 (E_RNA)
where:
Base-Base interactions energy: -245.077
where: short stacking energy: -97.953
Base-Backbone interact. energy: -0.274
local terms energy: -83.294018
where:
bonds (distance) C4'-P energy: -20.039
bonds (distance) P-C4' energy: -13.272
flat angles C4'-P-C4' energy: -20.916
flat angles P-C4'-P energy: -8.622
tors. eta vs tors. theta energy: -20.445
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 260
Temperature: 1.092857
Total energy: -315.110836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.110836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.295645 (E_RNA)
where:
Base-Base interactions energy: -230.500
where: short stacking energy: -93.981
Base-Backbone interact. energy: -0.488
local terms energy: -84.307822
where:
bonds (distance) C4'-P energy: -16.379
bonds (distance) P-C4' energy: -18.216
flat angles C4'-P-C4' energy: -18.103
flat angles P-C4'-P energy: -9.513
tors. eta vs tors. theta energy: -22.098
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 260
Temperature: 1.157143
Total energy: -292.204860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.204860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.234495 (E_RNA)
where:
Base-Base interactions energy: -221.575
where: short stacking energy: -78.215
Base-Backbone interact. energy: -0.530
local terms energy: -70.129052
where:
bonds (distance) C4'-P energy: -20.262
bonds (distance) P-C4' energy: -4.711
flat angles C4'-P-C4' energy: -18.587
flat angles P-C4'-P energy: -9.288
tors. eta vs tors. theta energy: -17.281
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: 6, replica: 6
=====================================
Write number: 260
Temperature: 1.221429
Total energy: -260.571156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.571156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.755402 (E_RNA)
where:
Base-Base interactions energy: -187.505
where: short stacking energy: -71.161
Base-Backbone interact. energy: 0.819
local terms energy: -74.069623
where:
bonds (distance) C4'-P energy: -14.029
bonds (distance) P-C4' energy: -12.784
flat angles C4'-P-C4' energy: -16.676
flat angles P-C4'-P energy: -12.222
tors. eta vs tors. theta energy: -18.359
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: 7, replica: 3
=====================================
Write number: 260
Temperature: 1.285714
Total energy: -189.372797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.372797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.482679 (E_RNA)
where:
Base-Base interactions energy: -130.172
where: short stacking energy: -48.955
Base-Backbone interact. energy: -2.024
local terms energy: -62.286306
where:
bonds (distance) C4'-P energy: -12.692
bonds (distance) P-C4' energy: -18.474
flat angles C4'-P-C4' energy: -14.819
flat angles P-C4'-P energy: -8.055
tors. eta vs tors. theta energy: -8.247
Dist. restrs. and SS energy: 5.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 260
Temperature: 1.350000
Total energy: -189.978594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.978594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.436795 (E_RNA)
where:
Base-Base interactions energy: -137.108
where: short stacking energy: -51.237
Base-Backbone interact. energy: 0.316
local terms energy: -57.644637
where:
bonds (distance) C4'-P energy: -15.018
bonds (distance) P-C4' energy: -18.030
flat angles C4'-P-C4' energy: -15.300
flat angles P-C4'-P energy: -5.404
tors. eta vs tors. theta energy: -3.894
Dist. restrs. and SS energy: 4.458 (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: 4
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -337.974170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.974170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.079025 (E_RNA)
where:
Base-Base interactions energy: -239.980
where: short stacking energy: -98.437
Base-Backbone interact. energy: -0.623
local terms energy: -97.475331
where:
bonds (distance) C4'-P energy: -16.983
bonds (distance) P-C4' energy: -21.969
flat angles C4'-P-C4' energy: -19.324
flat angles P-C4'-P energy: -13.259
tors. eta vs tors. theta energy: -25.939
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: 5
=====================================
Write number: 261
Temperature: 0.964286
Total energy: -335.272630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.272630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.436882 (E_RNA)
where:
Base-Base interactions energy: -245.358
where: short stacking energy: -100.559
Base-Backbone interact. energy: 0.121
local terms energy: -90.199339
where:
bonds (distance) C4'-P energy: -18.421
bonds (distance) P-C4' energy: -18.537
flat angles C4'-P-C4' energy: -21.558
flat angles P-C4'-P energy: -11.243
tors. eta vs tors. theta energy: -20.440
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: 1
=====================================
Write number: 261
Temperature: 1.028571
Total energy: -307.348505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.348505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.400059 (E_RNA)
where:
Base-Base interactions energy: -231.533
where: short stacking energy: -87.196
Base-Backbone interact. energy: -1.394
local terms energy: -74.472998
where:
bonds (distance) C4'-P energy: -13.076
bonds (distance) P-C4' energy: -12.603
flat angles C4'-P-C4' energy: -18.760
flat angles P-C4'-P energy: -9.077
tors. eta vs tors. theta energy: -20.958
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: 7
=====================================
Write number: 261
Temperature: 1.092857
Total energy: -302.320472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.320472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.365935 (E_RNA)
where:
Base-Base interactions energy: -206.993
where: short stacking energy: -76.327
Base-Backbone interact. energy: -0.895
local terms energy: -94.478108
where:
bonds (distance) C4'-P energy: -18.701
bonds (distance) P-C4' energy: -19.369
flat angles C4'-P-C4' energy: -21.375
flat angles P-C4'-P energy: -13.815
tors. eta vs tors. theta energy: -21.217
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: 8
=====================================
Write number: 261
Temperature: 1.157143
Total energy: -305.022604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.022604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.087195 (E_RNA)
where:
Base-Base interactions energy: -222.393
where: short stacking energy: -84.509
Base-Backbone interact. energy: -0.467
local terms energy: -82.226490
where:
bonds (distance) C4'-P energy: -22.117
bonds (distance) P-C4' energy: -13.984
flat angles C4'-P-C4' energy: -16.419
flat angles P-C4'-P energy: -8.807
tors. eta vs tors. theta energy: -20.899
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: 6
=====================================
Write number: 261
Temperature: 1.221429
Total energy: -268.089225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.089225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.386291 (E_RNA)
where:
Base-Base interactions energy: -189.304
where: short stacking energy: -75.956
Base-Backbone interact. energy: -0.064
local terms energy: -79.018182
where:
bonds (distance) C4'-P energy: -12.471
bonds (distance) P-C4' energy: -19.888
flat angles C4'-P-C4' energy: -18.453
flat angles P-C4'-P energy: -9.440
tors. eta vs tors. theta energy: -18.767
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: 261
Temperature: 1.285714
Total energy: -213.984056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.984056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.486257 (E_RNA)
where:
Base-Base interactions energy: -143.432
where: short stacking energy: -55.889
Base-Backbone interact. energy: -0.466
local terms energy: -71.588248
where:
bonds (distance) C4'-P energy: -14.446
bonds (distance) P-C4' energy: -16.926
flat angles C4'-P-C4' energy: -17.037
flat angles P-C4'-P energy: -9.864
tors. eta vs tors. theta energy: -13.316
Dist. restrs. and SS energy: 1.502 (S_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: 261
Temperature: 1.350000
Total energy: -186.661713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.661713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.185342 (E_RNA)
where:
Base-Base interactions energy: -126.287
where: short stacking energy: -47.556
Base-Backbone interact. energy: -0.814
local terms energy: -64.084196
where:
bonds (distance) C4'-P energy: -11.071
bonds (distance) P-C4' energy: -19.174
flat angles C4'-P-C4' energy: -15.518
flat angles P-C4'-P energy: -13.139
tors. eta vs tors. theta energy: -5.182
Dist. restrs. and SS energy: 4.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -329.764585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.764585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.772369 (E_RNA)
where:
Base-Base interactions energy: -235.432
where: short stacking energy: -93.282
Base-Backbone interact. energy: -0.551
local terms energy: -93.789849
where:
bonds (distance) C4'-P energy: -14.757
bonds (distance) P-C4' energy: -19.161
flat angles C4'-P-C4' energy: -21.318
flat angles P-C4'-P energy: -12.556
tors. eta vs tors. theta energy: -25.998
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: 262
Temperature: 0.964286
Total energy: -338.377956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.377956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.517141 (E_RNA)
where:
Base-Base interactions energy: -238.880
where: short stacking energy: -99.446
Base-Backbone interact. energy: -0.497
local terms energy: -99.140646
where:
bonds (distance) C4'-P energy: -20.300
bonds (distance) P-C4' energy: -19.033
flat angles C4'-P-C4' energy: -23.156
flat angles P-C4'-P energy: -14.332
tors. eta vs tors. theta energy: -22.319
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: 262
Temperature: 1.028571
Total energy: -305.650819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.650819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.789601 (E_RNA)
where:
Base-Base interactions energy: -220.956
where: short stacking energy: -84.201
Base-Backbone interact. energy: -0.495
local terms energy: -84.339108
where:
bonds (distance) C4'-P energy: -11.551
bonds (distance) P-C4' energy: -20.358
flat angles C4'-P-C4' energy: -18.891
flat angles P-C4'-P energy: -12.361
tors. eta vs tors. theta energy: -21.178
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 262
Temperature: 1.092857
Total energy: -312.362297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.362297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.411857 (E_RNA)
where:
Base-Base interactions energy: -215.530
where: short stacking energy: -84.265
Base-Backbone interact. energy: -1.147
local terms energy: -95.735571
where:
bonds (distance) C4'-P energy: -23.202
bonds (distance) P-C4' energy: -18.020
flat angles C4'-P-C4' energy: -17.940
flat angles P-C4'-P energy: -15.723
tors. eta vs tors. theta energy: -20.850
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: 8
=====================================
Write number: 262
Temperature: 1.157143
Total energy: -315.022933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.022933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.212032 (E_RNA)
where:
Base-Base interactions energy: -232.566
where: short stacking energy: -91.577
Base-Backbone interact. energy: 1.384
local terms energy: -84.029646
where:
bonds (distance) C4'-P energy: -15.154
bonds (distance) P-C4' energy: -22.796
flat angles C4'-P-C4' energy: -13.541
flat angles P-C4'-P energy: -10.434
tors. eta vs tors. theta energy: -22.105
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: 6, replica: 6
=====================================
Write number: 262
Temperature: 1.221429
Total energy: -268.518319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.518319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.810202 (E_RNA)
where:
Base-Base interactions energy: -178.471
where: short stacking energy: -68.614
Base-Backbone interact. energy: -0.626
local terms energy: -89.713432
where:
bonds (distance) C4'-P energy: -14.811
bonds (distance) P-C4' energy: -20.443
flat angles C4'-P-C4' energy: -20.017
flat angles P-C4'-P energy: -11.585
tors. eta vs tors. theta energy: -22.857
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: 7, replica: 3
=====================================
Write number: 262
Temperature: 1.285714
Total energy: -203.485797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.485797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.503265 (E_RNA)
where:
Base-Base interactions energy: -138.050
where: short stacking energy: -62.920
Base-Backbone interact. energy: -0.429
local terms energy: -72.024199
where:
bonds (distance) C4'-P energy: -15.514
bonds (distance) P-C4' energy: -16.284
flat angles C4'-P-C4' energy: -17.622
flat angles P-C4'-P energy: -10.836
tors. eta vs tors. theta energy: -11.768
Dist. restrs. and SS energy: 7.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 262
Temperature: 1.350000
Total energy: -173.889637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.889637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.579638 (E_RNA)
where:
Base-Base interactions energy: -118.991
where: short stacking energy: -48.281
Base-Backbone interact. energy: 0.633
local terms energy: -68.222148
where:
bonds (distance) C4'-P energy: -12.629
bonds (distance) P-C4' energy: -18.068
flat angles C4'-P-C4' energy: -20.152
flat angles P-C4'-P energy: -9.357
tors. eta vs tors. theta energy: -8.016
Dist. restrs. and SS energy: 12.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -338.147307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.147307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.513632 (E_RNA)
where:
Base-Base interactions energy: -239.647
where: short stacking energy: -101.149
Base-Backbone interact. energy: -0.869
local terms energy: -97.998117
where:
bonds (distance) C4'-P energy: -18.510
bonds (distance) P-C4' energy: -19.983
flat angles C4'-P-C4' energy: -20.384
flat angles P-C4'-P energy: -13.657
tors. eta vs tors. theta energy: -25.464
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: 2, replica: 5
=====================================
Write number: 263
Temperature: 0.964286
Total energy: -338.777932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.777932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.031238 (E_RNA)
where:
Base-Base interactions energy: -243.716
where: short stacking energy: -91.697
Base-Backbone interact. energy: -0.505
local terms energy: -94.810083
where:
bonds (distance) C4'-P energy: -14.806
bonds (distance) P-C4' energy: -21.462
flat angles C4'-P-C4' energy: -17.852
flat angles P-C4'-P energy: -15.931
tors. eta vs tors. theta energy: -24.759
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 263
Temperature: 1.028571
Total energy: -303.137676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.137676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.283796 (E_RNA)
where:
Base-Base interactions energy: -218.490
where: short stacking energy: -87.682
Base-Backbone interact. energy: -1.773
local terms energy: -83.021049
where:
bonds (distance) C4'-P energy: -16.227
bonds (distance) P-C4' energy: -15.453
flat angles C4'-P-C4' energy: -16.563
flat angles P-C4'-P energy: -10.555
tors. eta vs tors. theta energy: -24.223
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: 8
=====================================
Write number: 263
Temperature: 1.092857
Total energy: -302.824300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.824300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.229824 (E_RNA)
where:
Base-Base interactions energy: -222.733
where: short stacking energy: -87.978
Base-Backbone interact. energy: 0.346
local terms energy: -80.843331
where:
bonds (distance) C4'-P energy: -16.197
bonds (distance) P-C4' energy: -22.066
flat angles C4'-P-C4' energy: -12.351
flat angles P-C4'-P energy: -10.510
tors. eta vs tors. theta energy: -19.720
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 263
Temperature: 1.157143
Total energy: -305.938007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.938007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.088961 (E_RNA)
where:
Base-Base interactions energy: -213.942
where: short stacking energy: -83.653
Base-Backbone interact. energy: -0.401
local terms energy: -91.745636
where:
bonds (distance) C4'-P energy: -19.534
bonds (distance) P-C4' energy: -18.665
flat angles C4'-P-C4' energy: -18.124
flat angles P-C4'-P energy: -11.171
tors. eta vs tors. theta energy: -24.252
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: 6
=====================================
Write number: 263
Temperature: 1.221429
Total energy: -261.331313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.331313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.557144 (E_RNA)
where:
Base-Base interactions energy: -189.144
where: short stacking energy: -68.539
Base-Backbone interact. energy: -0.134
local terms energy: -72.278783
where:
bonds (distance) C4'-P energy: -16.166
bonds (distance) P-C4' energy: -21.992
flat angles C4'-P-C4' energy: -8.517
flat angles P-C4'-P energy: -4.947
tors. eta vs tors. theta energy: -20.657
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: 7, replica: 3
=====================================
Write number: 263
Temperature: 1.285714
Total energy: -188.414187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.414187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.274602 (E_RNA)
where:
Base-Base interactions energy: -122.947
where: short stacking energy: -49.396
Base-Backbone interact. energy: -0.995
local terms energy: -68.332852
where:
bonds (distance) C4'-P energy: -20.450
bonds (distance) P-C4' energy: -15.569
flat angles C4'-P-C4' energy: -18.326
flat angles P-C4'-P energy: -10.431
tors. eta vs tors. theta energy: -3.558
Dist. restrs. and SS energy: 3.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -211.063008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.063008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.019097 (E_RNA)
where:
Base-Base interactions energy: -153.823
where: short stacking energy: -46.511
Base-Backbone interact. energy: -0.244
local terms energy: -57.952093
where:
bonds (distance) C4'-P energy: -13.904
bonds (distance) P-C4' energy: -18.449
flat angles C4'-P-C4' energy: -12.840
flat angles P-C4'-P energy: -8.211
tors. eta vs tors. theta energy: -4.548
Dist. restrs. and SS energy: 0.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 264
Temperature: 0.900000
Total energy: -339.988083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.988083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.057070 (E_RNA)
where:
Base-Base interactions energy: -249.929
where: short stacking energy: -96.603
Base-Backbone interact. energy: 1.064
local terms energy: -91.192013
where:
bonds (distance) C4'-P energy: -13.740
bonds (distance) P-C4' energy: -23.067
flat angles C4'-P-C4' energy: -18.070
flat angles P-C4'-P energy: -12.078
tors. eta vs tors. theta energy: -24.237
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 264
Temperature: 0.964286
Total energy: -335.743719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.743719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.846841 (E_RNA)
where:
Base-Base interactions energy: -239.463
where: short stacking energy: -90.699
Base-Backbone interact. energy: -0.645
local terms energy: -95.738468
where:
bonds (distance) C4'-P energy: -20.060
bonds (distance) P-C4' energy: -18.679
flat angles C4'-P-C4' energy: -21.148
flat angles P-C4'-P energy: -13.432
tors. eta vs tors. theta energy: -22.420
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: 264
Temperature: 1.028571
Total energy: -310.432734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.432734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.526413 (E_RNA)
where:
Base-Base interactions energy: -215.598
where: short stacking energy: -87.594
Base-Backbone interact. energy: -0.476
local terms energy: -94.452701
where:
bonds (distance) C4'-P energy: -17.221
bonds (distance) P-C4' energy: -15.437
flat angles C4'-P-C4' energy: -23.129
flat angles P-C4'-P energy: -17.221
tors. eta vs tors. theta energy: -21.445
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: 264
Temperature: 1.092857
Total energy: -293.674650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.674650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.847938 (E_RNA)
where:
Base-Base interactions energy: -207.667
where: short stacking energy: -84.563
Base-Backbone interact. energy: -0.832
local terms energy: -85.348771
where:
bonds (distance) C4'-P energy: -15.532
bonds (distance) P-C4' energy: -19.870
flat angles C4'-P-C4' energy: -14.300
flat angles P-C4'-P energy: -14.599
tors. eta vs tors. theta energy: -21.047
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 264
Temperature: 1.157143
Total energy: -290.661868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.661868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.995373 (E_RNA)
where:
Base-Base interactions energy: -211.769
where: short stacking energy: -86.464
Base-Backbone interact. energy: -1.036
local terms energy: -78.191053
where:
bonds (distance) C4'-P energy: -19.098
bonds (distance) P-C4' energy: -10.116
flat angles C4'-P-C4' energy: -21.676
flat angles P-C4'-P energy: -5.117
tors. eta vs tors. theta energy: -22.183
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 264
Temperature: 1.221429
Total energy: -282.017305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.017305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.293670 (E_RNA)
where:
Base-Base interactions energy: -207.074
where: short stacking energy: -77.754
Base-Backbone interact. energy: -0.143
local terms energy: -75.077432
where:
bonds (distance) C4'-P energy: -15.609
bonds (distance) P-C4' energy: -17.602
flat angles C4'-P-C4' energy: -17.867
flat angles P-C4'-P energy: -6.502
tors. eta vs tors. theta energy: -17.498
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: 7, replica: 2
=====================================
Write number: 264
Temperature: 1.285714
Total energy: -213.991530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.991530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.671647 (E_RNA)
where:
Base-Base interactions energy: -149.796
where: short stacking energy: -55.095
Base-Backbone interact. energy: 2.219
local terms energy: -69.095346
where:
bonds (distance) C4'-P energy: -12.477
bonds (distance) P-C4' energy: -17.751
flat angles C4'-P-C4' energy: -17.312
flat angles P-C4'-P energy: -7.877
tors. eta vs tors. theta energy: -13.679
Dist. restrs. and SS energy: 2.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -180.656189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.656189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.340304 (E_RNA)
where:
Base-Base interactions energy: -132.395
where: short stacking energy: -54.220
Base-Backbone interact. energy: -0.122
local terms energy: -53.822506
where:
bonds (distance) C4'-P energy: -18.970
bonds (distance) P-C4' energy: -8.449
flat angles C4'-P-C4' energy: -10.205
flat angles P-C4'-P energy: -9.134
tors. eta vs tors. theta energy: -7.064
Dist. restrs. and SS energy: 5.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -344.287786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.287786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.483162 (E_RNA)
where:
Base-Base interactions energy: -247.660
where: short stacking energy: -95.796
Base-Backbone interact. energy: -0.489
local terms energy: -96.333946
where:
bonds (distance) C4'-P energy: -19.115
bonds (distance) P-C4' energy: -20.061
flat angles C4'-P-C4' energy: -20.788
flat angles P-C4'-P energy: -12.700
tors. eta vs tors. theta energy: -23.670
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: 2, replica: 4
=====================================
Write number: 265
Temperature: 0.964286
Total energy: -338.615973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.615973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.725411 (E_RNA)
where:
Base-Base interactions energy: -239.769
where: short stacking energy: -93.500
Base-Backbone interact. energy: 0.204
local terms energy: -99.160372
where:
bonds (distance) C4'-P energy: -18.544
bonds (distance) P-C4' energy: -20.814
flat angles C4'-P-C4' energy: -18.817
flat angles P-C4'-P energy: -16.648
tors. eta vs tors. theta energy: -24.338
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 265
Temperature: 1.028571
Total energy: -316.268042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.268042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.437972 (E_RNA)
where:
Base-Base interactions energy: -221.391
where: short stacking energy: -94.000
Base-Backbone interact. energy: -0.406
local terms energy: -94.641508
where:
bonds (distance) C4'-P energy: -17.344
bonds (distance) P-C4' energy: -21.046
flat angles C4'-P-C4' energy: -19.922
flat angles P-C4'-P energy: -13.370
tors. eta vs tors. theta energy: -22.959
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: 265
Temperature: 1.092857
Total energy: -289.598954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.598954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.692217 (E_RNA)
where:
Base-Base interactions energy: -197.705
where: short stacking energy: -81.553
Base-Backbone interact. energy: -0.127
local terms energy: -91.859753
where:
bonds (distance) C4'-P energy: -22.675
bonds (distance) P-C4' energy: -18.941
flat angles C4'-P-C4' energy: -20.247
flat angles P-C4'-P energy: -9.907
tors. eta vs tors. theta energy: -20.090
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: 265
Temperature: 1.157143
Total energy: -306.241203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.241203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.542014 (E_RNA)
where:
Base-Base interactions energy: -214.503
where: short stacking energy: -89.384
Base-Backbone interact. energy: -1.069
local terms energy: -90.969895
where:
bonds (distance) C4'-P energy: -18.123
bonds (distance) P-C4' energy: -16.444
flat angles C4'-P-C4' energy: -17.099
flat angles P-C4'-P energy: -15.653
tors. eta vs tors. theta energy: -23.650
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 265
Temperature: 1.221429
Total energy: -221.136308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.136308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.914109 (E_RNA)
where:
Base-Base interactions energy: -152.599
where: short stacking energy: -67.369
Base-Backbone interact. energy: -0.109
local terms energy: -74.206255
where:
bonds (distance) C4'-P energy: -12.935
bonds (distance) P-C4' energy: -16.073
flat angles C4'-P-C4' energy: -18.645
flat angles P-C4'-P energy: -8.456
tors. eta vs tors. theta energy: -18.098
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: 7, replica: 1
=====================================
Write number: 265
Temperature: 1.285714
Total energy: -256.750800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.750800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.653627 (E_RNA)
where:
Base-Base interactions energy: -172.011
where: short stacking energy: -68.122
Base-Backbone interact. energy: -0.611
local terms energy: -85.031658
where:
bonds (distance) C4'-P energy: -18.722
bonds (distance) P-C4' energy: -17.937
flat angles C4'-P-C4' energy: -21.610
flat angles P-C4'-P energy: -10.474
tors. eta vs tors. theta energy: -16.288
Dist. restrs. and SS energy: 0.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -184.720908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.720908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.091196 (E_RNA)
where:
Base-Base interactions energy: -131.034
where: short stacking energy: -52.621
Base-Backbone interact. energy: -0.273
local terms energy: -59.784207
where:
bonds (distance) C4'-P energy: -15.692
bonds (distance) P-C4' energy: -18.534
flat angles C4'-P-C4' energy: -7.996
flat angles P-C4'-P energy: -7.665
tors. eta vs tors. theta energy: -9.897
Dist. restrs. and SS energy: 6.370 (S_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: 266
Temperature: 0.900000
Total energy: -334.441981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.441981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.501925 (E_RNA)
where:
Base-Base interactions energy: -237.122
where: short stacking energy: -100.236
Base-Backbone interact. energy: -0.728
local terms energy: -96.652416
where:
bonds (distance) C4'-P energy: -18.991
bonds (distance) P-C4' energy: -18.462
flat angles C4'-P-C4' energy: -18.966
flat angles P-C4'-P energy: -13.559
tors. eta vs tors. theta energy: -26.674
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: 5
=====================================
Write number: 266
Temperature: 0.964286
Total energy: -332.321514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.321514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.441076 (E_RNA)
where:
Base-Base interactions energy: -246.205
where: short stacking energy: -94.167
Base-Backbone interact. energy: -1.203
local terms energy: -85.033459
where:
bonds (distance) C4'-P energy: -12.176
bonds (distance) P-C4' energy: -21.424
flat angles C4'-P-C4' energy: -15.695
flat angles P-C4'-P energy: -11.671
tors. eta vs tors. theta energy: -24.067
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: 266
Temperature: 1.028571
Total energy: -304.187342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.187342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.188934 (E_RNA)
where:
Base-Base interactions energy: -214.429
where: short stacking energy: -89.974
Base-Backbone interact. energy: -0.447
local terms energy: -89.312935
where:
bonds (distance) C4'-P energy: -15.878
bonds (distance) P-C4' energy: -16.751
flat angles C4'-P-C4' energy: -17.605
flat angles P-C4'-P energy: -18.251
tors. eta vs tors. theta energy: -20.829
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: 6
=====================================
Write number: 266
Temperature: 1.092857
Total energy: -284.399450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.399450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.459644 (E_RNA)
where:
Base-Base interactions energy: -201.428
where: short stacking energy: -78.950
Base-Backbone interact. energy: -0.265
local terms energy: -82.766678
where:
bonds (distance) C4'-P energy: -16.470
bonds (distance) P-C4' energy: -21.249
flat angles C4'-P-C4' energy: -16.971
flat angles P-C4'-P energy: -8.717
tors. eta vs tors. theta energy: -19.360
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: 7
=====================================
Write number: 266
Temperature: 1.157143
Total energy: -301.821616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.821616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.070167 (E_RNA)
where:
Base-Base interactions energy: -209.165
where: short stacking energy: -78.787
Base-Backbone interact. energy: -0.479
local terms energy: -92.426503
where:
bonds (distance) C4'-P energy: -17.551
bonds (distance) P-C4' energy: -22.201
flat angles C4'-P-C4' energy: -11.958
flat angles P-C4'-P energy: -14.367
tors. eta vs tors. theta energy: -26.349
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 266
Temperature: 1.221429
Total energy: -232.350317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.350317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.752444 (E_RNA)
where:
Base-Base interactions energy: -159.276
where: short stacking energy: -60.559
Base-Backbone interact. energy: -1.850
local terms energy: -72.626064
where:
bonds (distance) C4'-P energy: -14.428
bonds (distance) P-C4' energy: -22.162
flat angles C4'-P-C4' energy: -14.944
flat angles P-C4'-P energy: -10.654
tors. eta vs tors. theta energy: -10.438
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: 7, replica: 1
=====================================
Write number: 266
Temperature: 1.285714
Total energy: -290.538144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.538144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.695590 (E_RNA)
where:
Base-Base interactions energy: -211.764
where: short stacking energy: -78.279
Base-Backbone interact. energy: -0.204
local terms energy: -78.727497
where:
bonds (distance) C4'-P energy: -9.920
bonds (distance) P-C4' energy: -15.977
flat angles C4'-P-C4' energy: -17.840
flat angles P-C4'-P energy: -13.911
tors. eta vs tors. theta energy: -21.080
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: 8, replica: 3
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -176.303882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.303882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.551259 (E_RNA)
where:
Base-Base interactions energy: -109.297
where: short stacking energy: -45.818
Base-Backbone interact. energy: -0.363
local terms energy: -77.891335
where:
bonds (distance) C4'-P energy: -19.632
bonds (distance) P-C4' energy: -18.153
flat angles C4'-P-C4' energy: -15.332
flat angles P-C4'-P energy: -13.867
tors. eta vs tors. theta energy: -10.906
Dist. restrs. and SS energy: 11.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -337.760054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.760054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.965846 (E_RNA)
where:
Base-Base interactions energy: -241.647
where: short stacking energy: -97.613
Base-Backbone interact. energy: 0.409
local terms energy: -96.728040
where:
bonds (distance) C4'-P energy: -16.567
bonds (distance) P-C4' energy: -19.656
flat angles C4'-P-C4' energy: -20.116
flat angles P-C4'-P energy: -16.027
tors. eta vs tors. theta energy: -24.362
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 267
Temperature: 0.964286
Total energy: -332.953747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.953747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.074830 (E_RNA)
where:
Base-Base interactions energy: -238.483
where: short stacking energy: -91.406
Base-Backbone interact. energy: -0.126
local terms energy: -94.466347
where:
bonds (distance) C4'-P energy: -19.293
bonds (distance) P-C4' energy: -17.709
flat angles C4'-P-C4' energy: -19.054
flat angles P-C4'-P energy: -13.207
tors. eta vs tors. theta energy: -25.203
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: 8
=====================================
Write number: 267
Temperature: 1.028571
Total energy: -301.366537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.366537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.386453 (E_RNA)
where:
Base-Base interactions energy: -225.838
where: short stacking energy: -84.191
Base-Backbone interact. energy: -0.677
local terms energy: -74.871037
where:
bonds (distance) C4'-P energy: -15.039
bonds (distance) P-C4' energy: -18.849
flat angles C4'-P-C4' energy: -16.810
flat angles P-C4'-P energy: -8.936
tors. eta vs tors. theta energy: -15.237
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: 7
=====================================
Write number: 267
Temperature: 1.092857
Total energy: -307.265262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.265262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.318419 (E_RNA)
where:
Base-Base interactions energy: -215.150
where: short stacking energy: -79.946
Base-Backbone interact. energy: -0.641
local terms energy: -91.527080
where:
bonds (distance) C4'-P energy: -16.914
bonds (distance) P-C4' energy: -22.659
flat angles C4'-P-C4' energy: -18.610
flat angles P-C4'-P energy: -8.937
tors. eta vs tors. theta energy: -24.407
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: 6
=====================================
Write number: 267
Temperature: 1.157143
Total energy: -274.245320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.245320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.438591 (E_RNA)
where:
Base-Base interactions energy: -196.233
where: short stacking energy: -72.188
Base-Backbone interact. energy: -0.763
local terms energy: -77.442516
where:
bonds (distance) C4'-P energy: -16.466
bonds (distance) P-C4' energy: -13.960
flat angles C4'-P-C4' energy: -21.977
flat angles P-C4'-P energy: -10.035
tors. eta vs tors. theta energy: -15.004
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: 6, replica: 1
=====================================
Write number: 267
Temperature: 1.221429
Total energy: -307.378934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.378934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.498326 (E_RNA)
where:
Base-Base interactions energy: -217.281
where: short stacking energy: -84.550
Base-Backbone interact. energy: -0.577
local terms energy: -89.639920
where:
bonds (distance) C4'-P energy: -19.492
bonds (distance) P-C4' energy: -17.897
flat angles C4'-P-C4' energy: -14.104
flat angles P-C4'-P energy: -16.458
tors. eta vs tors. theta energy: -21.689
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: 267
Temperature: 1.285714
Total energy: -223.422434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.422434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.103043 (E_RNA)
where:
Base-Base interactions energy: -155.585
where: short stacking energy: -53.473
Base-Backbone interact. energy: -0.233
local terms energy: -71.284550
where:
bonds (distance) C4'-P energy: -14.052
bonds (distance) P-C4' energy: -16.901
flat angles C4'-P-C4' energy: -20.701
flat angles P-C4'-P energy: -8.347
tors. eta vs tors. theta energy: -11.284
Dist. restrs. and SS energy: 3.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 267
Temperature: 1.350000
Total energy: -188.040797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.040797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.700080 (E_RNA)
where:
Base-Base interactions energy: -129.969
where: short stacking energy: -44.364
Base-Backbone interact. energy: 0.477
local terms energy: -62.207362
where:
bonds (distance) C4'-P energy: -19.948
bonds (distance) P-C4' energy: -8.039
flat angles C4'-P-C4' energy: -11.970
flat angles P-C4'-P energy: -13.295
tors. eta vs tors. theta energy: -8.956
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: 1, replica: 5
=====================================
Write number: 268
Temperature: 0.900000
Total energy: -333.011603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.011603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.011603 (E_RNA)
where:
Base-Base interactions energy: -234.735
where: short stacking energy: -93.489
Base-Backbone interact. energy: -0.490
local terms energy: -97.786560
where:
bonds (distance) C4'-P energy: -20.023
bonds (distance) P-C4' energy: -21.827
flat angles C4'-P-C4' energy: -19.795
flat angles P-C4'-P energy: -13.860
tors. eta vs tors. theta energy: -22.282
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: 268
Temperature: 0.964286
Total energy: -333.307526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.307526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.616212 (E_RNA)
where:
Base-Base interactions energy: -238.255
where: short stacking energy: -96.819
Base-Backbone interact. energy: -1.107
local terms energy: -94.253614
where:
bonds (distance) C4'-P energy: -19.401
bonds (distance) P-C4' energy: -16.696
flat angles C4'-P-C4' energy: -17.766
flat angles P-C4'-P energy: -14.774
tors. eta vs tors. theta energy: -25.617
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: 3, replica: 7
=====================================
Write number: 268
Temperature: 1.028571
Total energy: -315.751709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.751709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.802672 (E_RNA)
where:
Base-Base interactions energy: -227.995
where: short stacking energy: -85.738
Base-Backbone interact. energy: -0.523
local terms energy: -87.284420
where:
bonds (distance) C4'-P energy: -13.358
bonds (distance) P-C4' energy: -20.799
flat angles C4'-P-C4' energy: -16.970
flat angles P-C4'-P energy: -13.560
tors. eta vs tors. theta energy: -22.598
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: 8
=====================================
Write number: 268
Temperature: 1.092857
Total energy: -299.624600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.624600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.738874 (E_RNA)
where:
Base-Base interactions energy: -205.856
where: short stacking energy: -78.500
Base-Backbone interact. energy: -0.469
local terms energy: -93.413735
where:
bonds (distance) C4'-P energy: -19.007
bonds (distance) P-C4' energy: -19.255
flat angles C4'-P-C4' energy: -23.980
flat angles P-C4'-P energy: -11.090
tors. eta vs tors. theta energy: -20.082
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: 268
Temperature: 1.157143
Total energy: -292.380725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.380725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.489464 (E_RNA)
where:
Base-Base interactions energy: -205.546
where: short stacking energy: -74.957
Base-Backbone interact. energy: -0.311
local terms energy: -86.631957
where:
bonds (distance) C4'-P energy: -17.925
bonds (distance) P-C4' energy: -20.698
flat angles C4'-P-C4' energy: -17.810
flat angles P-C4'-P energy: -12.475
tors. eta vs tors. theta energy: -17.723
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: 6, replica: 6
=====================================
Write number: 268
Temperature: 1.221429
Total energy: -267.818985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.818985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.977705 (E_RNA)
where:
Base-Base interactions energy: -194.396
where: short stacking energy: -74.646
Base-Backbone interact. energy: -0.282
local terms energy: -73.299992
where:
bonds (distance) C4'-P energy: -14.958
bonds (distance) P-C4' energy: -17.071
flat angles C4'-P-C4' energy: -18.805
flat angles P-C4'-P energy: -9.027
tors. eta vs tors. theta energy: -13.439
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: 2
=====================================
Write number: 268
Temperature: 1.285714
Total energy: -210.578355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.578355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.856480 (E_RNA)
where:
Base-Base interactions energy: -130.206
where: short stacking energy: -48.844
Base-Backbone interact. energy: -0.243
local terms energy: -85.407580
where:
bonds (distance) C4'-P energy: -15.492
bonds (distance) P-C4' energy: -18.787
flat angles C4'-P-C4' energy: -19.769
flat angles P-C4'-P energy: -16.196
tors. eta vs tors. theta energy: -15.163
Dist. restrs. and SS energy: 5.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -208.378280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.378280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.371962 (E_RNA)
where:
Base-Base interactions energy: -130.121
where: short stacking energy: -59.914
Base-Backbone interact. energy: -0.131
local terms energy: -84.120137
where:
bonds (distance) C4'-P energy: -16.413
bonds (distance) P-C4' energy: -18.661
flat angles C4'-P-C4' energy: -16.957
flat angles P-C4'-P energy: -11.507
tors. eta vs tors. theta energy: -20.581
Dist. restrs. and SS energy: 5.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -338.766394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.766394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.001423 (E_RNA)
where:
Base-Base interactions energy: -247.575
where: short stacking energy: -91.727
Base-Backbone interact. energy: -1.028
local terms energy: -90.398818
where:
bonds (distance) C4'-P energy: -20.337
bonds (distance) P-C4' energy: -20.763
flat angles C4'-P-C4' energy: -23.196
flat angles P-C4'-P energy: -4.669
tors. eta vs tors. theta energy: -21.434
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 269
Temperature: 0.964286
Total energy: -330.364078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.364078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.445432 (E_RNA)
where:
Base-Base interactions energy: -238.691
where: short stacking energy: -94.012
Base-Backbone interact. energy: -0.382
local terms energy: -91.372022
where:
bonds (distance) C4'-P energy: -13.665
bonds (distance) P-C4' energy: -20.667
flat angles C4'-P-C4' energy: -18.627
flat angles P-C4'-P energy: -14.070
tors. eta vs tors. theta energy: -24.343
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: 7
=====================================
Write number: 269
Temperature: 1.028571
Total energy: -305.859022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.859022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.859022 (E_RNA)
where:
Base-Base interactions energy: -221.608
where: short stacking energy: -79.916
Base-Backbone interact. energy: -0.333
local terms energy: -83.918094
where:
bonds (distance) C4'-P energy: -12.422
bonds (distance) P-C4' energy: -18.407
flat angles C4'-P-C4' energy: -17.182
flat angles P-C4'-P energy: -14.613
tors. eta vs tors. theta energy: -21.294
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: 269
Temperature: 1.092857
Total energy: -307.106969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.106969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.380947 (E_RNA)
where:
Base-Base interactions energy: -223.837
where: short stacking energy: -85.633
Base-Backbone interact. energy: -0.365
local terms energy: -83.178984
where:
bonds (distance) C4'-P energy: -15.081
bonds (distance) P-C4' energy: -18.256
flat angles C4'-P-C4' energy: -18.480
flat angles P-C4'-P energy: -12.597
tors. eta vs tors. theta energy: -18.765
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: 5, replica: 1
=====================================
Write number: 269
Temperature: 1.157143
Total energy: -291.749076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.749076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.749076 (E_RNA)
where:
Base-Base interactions energy: -221.552
where: short stacking energy: -77.516
Base-Backbone interact. energy: 3.115
local terms energy: -73.312764
where:
bonds (distance) C4'-P energy: -12.695
bonds (distance) P-C4' energy: -18.269
flat angles C4'-P-C4' energy: -13.633
flat angles P-C4'-P energy: -11.103
tors. eta vs tors. theta energy: -17.613
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: 6, replica: 6
=====================================
Write number: 269
Temperature: 1.221429
Total energy: -260.560014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.560014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.120576 (E_RNA)
where:
Base-Base interactions energy: -184.103
where: short stacking energy: -64.605
Base-Backbone interact. energy: -0.939
local terms energy: -76.078771
where:
bonds (distance) C4'-P energy: -12.830
bonds (distance) P-C4' energy: -18.170
flat angles C4'-P-C4' energy: -17.426
flat angles P-C4'-P energy: -13.719
tors. eta vs tors. theta energy: -13.934
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 269
Temperature: 1.285714
Total energy: -213.278254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.278254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.450730 (E_RNA)
where:
Base-Base interactions energy: -148.216
where: short stacking energy: -56.727
Base-Backbone interact. energy: -0.627
local terms energy: -66.607528
where:
bonds (distance) C4'-P energy: -16.967
bonds (distance) P-C4' energy: -20.638
flat angles C4'-P-C4' energy: -14.858
flat angles P-C4'-P energy: -2.797
tors. eta vs tors. theta energy: -11.347
Dist. restrs. and SS energy: 2.172 (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: 3
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -210.355924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.355924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.235469 (E_RNA)
where:
Base-Base interactions energy: -143.895
where: short stacking energy: -64.315
Base-Backbone interact. energy: -0.769
local terms energy: -69.571372
where:
bonds (distance) C4'-P energy: -14.994
bonds (distance) P-C4' energy: -17.045
flat angles C4'-P-C4' energy: -16.970
flat angles P-C4'-P energy: -2.558
tors. eta vs tors. theta energy: -18.005
Dist. restrs. and SS energy: 3.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 270
Temperature: 0.900000
Total energy: -338.572893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.572893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.929918 (E_RNA)
where:
Base-Base interactions energy: -234.423
where: short stacking energy: -93.895
Base-Backbone interact. energy: 0.929
local terms energy: -105.436029
where:
bonds (distance) C4'-P energy: -20.371
bonds (distance) P-C4' energy: -22.845
flat angles C4'-P-C4' energy: -20.015
flat angles P-C4'-P energy: -15.998
tors. eta vs tors. theta energy: -26.207
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: 2, replica: 5
=====================================
Write number: 270
Temperature: 0.964286
Total energy: -324.656907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.656907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.764522 (E_RNA)
where:
Base-Base interactions energy: -233.794
where: short stacking energy: -85.597
Base-Backbone interact. energy: -1.265
local terms energy: -89.705196
where:
bonds (distance) C4'-P energy: -16.807
bonds (distance) P-C4' energy: -16.279
flat angles C4'-P-C4' energy: -19.767
flat angles P-C4'-P energy: -12.662
tors. eta vs tors. theta energy: -24.190
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: 8
=====================================
Write number: 270
Temperature: 1.028571
Total energy: -320.280349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.280349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.457688 (E_RNA)
where:
Base-Base interactions energy: -230.667
where: short stacking energy: -91.715
Base-Backbone interact. energy: -0.341
local terms energy: -89.449708
where:
bonds (distance) C4'-P energy: -18.673
bonds (distance) P-C4' energy: -15.873
flat angles C4'-P-C4' energy: -21.535
flat angles P-C4'-P energy: -11.670
tors. eta vs tors. theta energy: -21.699
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: 270
Temperature: 1.092857
Total energy: -315.485131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.485131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.710119 (E_RNA)
where:
Base-Base interactions energy: -232.338
where: short stacking energy: -95.951
Base-Backbone interact. energy: 1.009
local terms energy: -84.380668
where:
bonds (distance) C4'-P energy: -11.312
bonds (distance) P-C4' energy: -16.237
flat angles C4'-P-C4' energy: -17.581
flat angles P-C4'-P energy: -16.345
tors. eta vs tors. theta energy: -22.905
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: 5, replica: 1
=====================================
Write number: 270
Temperature: 1.157143
Total energy: -291.681736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.681736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.802960 (E_RNA)
where:
Base-Base interactions energy: -210.686
where: short stacking energy: -81.051
Base-Backbone interact. energy: -0.988
local terms energy: -80.129119
where:
bonds (distance) C4'-P energy: -14.002
bonds (distance) P-C4' energy: -16.773
flat angles C4'-P-C4' energy: -18.851
flat angles P-C4'-P energy: -13.687
tors. eta vs tors. theta energy: -16.817
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: 6
=====================================
Write number: 270
Temperature: 1.221429
Total energy: -266.037071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.037071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.238110 (E_RNA)
where:
Base-Base interactions energy: -182.793
where: short stacking energy: -69.831
Base-Backbone interact. energy: -0.168
local terms energy: -83.277772
where:
bonds (distance) C4'-P energy: -19.729
bonds (distance) P-C4' energy: -19.102
flat angles C4'-P-C4' energy: -16.861
flat angles P-C4'-P energy: -12.471
tors. eta vs tors. theta energy: -15.116
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: 7, replica: 2
=====================================
Write number: 270
Temperature: 1.285714
Total energy: -209.101849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.101849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.934325 (E_RNA)
where:
Base-Base interactions energy: -138.138
where: short stacking energy: -55.340
Base-Backbone interact. energy: -1.697
local terms energy: -70.100136
where:
bonds (distance) C4'-P energy: -15.902
bonds (distance) P-C4' energy: -16.725
flat angles C4'-P-C4' energy: -14.686
flat angles P-C4'-P energy: -11.134
tors. eta vs tors. theta energy: -11.653
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: 8, replica: 3
=====================================
Write number: 270
Temperature: 1.350000
Total energy: -210.138748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.138748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.143131 (E_RNA)
where:
Base-Base interactions energy: -146.089
where: short stacking energy: -57.105
Base-Backbone interact. energy: -0.573
local terms energy: -67.480459
where:
bonds (distance) C4'-P energy: -17.041
bonds (distance) P-C4' energy: -17.233
flat angles C4'-P-C4' energy: -13.245
flat angles P-C4'-P energy: -6.402
tors. eta vs tors. theta energy: -13.560
Dist. restrs. and SS energy: 4.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -337.318282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.318282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.390859 (E_RNA)
where:
Base-Base interactions energy: -243.413
where: short stacking energy: -94.738
Base-Backbone interact. energy: -0.948
local terms energy: -93.029874
where:
bonds (distance) C4'-P energy: -13.547
bonds (distance) P-C4' energy: -17.556
flat angles C4'-P-C4' energy: -22.635
flat angles P-C4'-P energy: -15.271
tors. eta vs tors. theta energy: -24.020
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: 8
=====================================
Write number: 271
Temperature: 0.964286
Total energy: -322.502408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.502408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.519897 (E_RNA)
where:
Base-Base interactions energy: -226.348
where: short stacking energy: -90.772
Base-Backbone interact. energy: -0.283
local terms energy: -95.888572
where:
bonds (distance) C4'-P energy: -15.642
bonds (distance) P-C4' energy: -19.487
flat angles C4'-P-C4' energy: -20.208
flat angles P-C4'-P energy: -16.626
tors. eta vs tors. theta energy: -23.925
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: 5
=====================================
Write number: 271
Temperature: 1.028571
Total energy: -325.608255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.608255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.740580 (E_RNA)
where:
Base-Base interactions energy: -241.837
where: short stacking energy: -93.733
Base-Backbone interact. energy: -1.100
local terms energy: -82.803686
where:
bonds (distance) C4'-P energy: -16.091
bonds (distance) P-C4' energy: -15.530
flat angles C4'-P-C4' energy: -19.142
flat angles P-C4'-P energy: -8.988
tors. eta vs tors. theta energy: -23.053
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: 1
=====================================
Write number: 271
Temperature: 1.092857
Total energy: -317.084696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.084696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.290847 (E_RNA)
where:
Base-Base interactions energy: -220.601
where: short stacking energy: -90.755
Base-Backbone interact. energy: -0.851
local terms energy: -95.839413
where:
bonds (distance) C4'-P energy: -11.784
bonds (distance) P-C4' energy: -20.823
flat angles C4'-P-C4' energy: -21.389
flat angles P-C4'-P energy: -18.342
tors. eta vs tors. theta energy: -23.501
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: 271
Temperature: 1.157143
Total energy: -308.924975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.924975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.948942 (E_RNA)
where:
Base-Base interactions energy: -233.688
where: short stacking energy: -91.853
Base-Backbone interact. energy: 1.758
local terms energy: -77.019585
where:
bonds (distance) C4'-P energy: -12.061
bonds (distance) P-C4' energy: -14.345
flat angles C4'-P-C4' energy: -14.915
flat angles P-C4'-P energy: -13.412
tors. eta vs tors. theta energy: -22.287
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: 6, replica: 6
=====================================
Write number: 271
Temperature: 1.221429
Total energy: -267.288939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.288939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.443793 (E_RNA)
where:
Base-Base interactions energy: -184.924
where: short stacking energy: -70.102
Base-Backbone interact. energy: -0.894
local terms energy: -81.625948
where:
bonds (distance) C4'-P energy: -16.262
bonds (distance) P-C4' energy: -20.524
flat angles C4'-P-C4' energy: -16.679
flat angles P-C4'-P energy: -14.660
tors. eta vs tors. theta energy: -13.501
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: 7, replica: 2
=====================================
Write number: 271
Temperature: 1.285714
Total energy: -215.327320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.327320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.630995 (E_RNA)
where:
Base-Base interactions energy: -149.444
where: short stacking energy: -55.266
Base-Backbone interact. energy: -0.408
local terms energy: -73.779554
where:
bonds (distance) C4'-P energy: -20.764
bonds (distance) P-C4' energy: -18.535
flat angles C4'-P-C4' energy: -15.722
flat angles P-C4'-P energy: -10.515
tors. eta vs tors. theta energy: -8.243
Dist. restrs. and SS energy: 8.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -188.656641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.656641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.011063 (E_RNA)
where:
Base-Base interactions energy: -138.447
where: short stacking energy: -49.678
Base-Backbone interact. energy: 3.304
local terms energy: -55.867302
where:
bonds (distance) C4'-P energy: -13.863
bonds (distance) P-C4' energy: -9.496
flat angles C4'-P-C4' energy: -7.957
flat angles P-C4'-P energy: -14.171
tors. eta vs tors. theta energy: -10.381
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: 1, replica: 4
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -335.826615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.826615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.845978 (E_RNA)
where:
Base-Base interactions energy: -242.897
where: short stacking energy: -104.900
Base-Backbone interact. energy: -1.016
local terms energy: -91.932628
where:
bonds (distance) C4'-P energy: -14.834
bonds (distance) P-C4' energy: -13.215
flat angles C4'-P-C4' energy: -20.208
flat angles P-C4'-P energy: -19.302
tors. eta vs tors. theta energy: -24.372
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: 272
Temperature: 0.964286
Total energy: -322.345317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.345317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.348324 (E_RNA)
where:
Base-Base interactions energy: -226.956
where: short stacking energy: -92.438
Base-Backbone interact. energy: -0.689
local terms energy: -94.703590
where:
bonds (distance) C4'-P energy: -15.106
bonds (distance) P-C4' energy: -17.403
flat angles C4'-P-C4' energy: -22.900
flat angles P-C4'-P energy: -14.139
tors. eta vs tors. theta energy: -25.155
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: 3, replica: 1
=====================================
Write number: 272
Temperature: 1.028571
Total energy: -317.174821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.174821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.570636 (E_RNA)
where:
Base-Base interactions energy: -226.735
where: short stacking energy: -99.876
Base-Backbone interact. energy: -1.665
local terms energy: -89.171025
where:
bonds (distance) C4'-P energy: -20.544
bonds (distance) P-C4' energy: -13.347
flat angles C4'-P-C4' energy: -18.854
flat angles P-C4'-P energy: -13.943
tors. eta vs tors. theta energy: -22.483
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 272
Temperature: 1.092857
Total energy: -303.707667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.707667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.730599 (E_RNA)
where:
Base-Base interactions energy: -221.760
where: short stacking energy: -84.910
Base-Backbone interact. energy: -0.317
local terms energy: -81.653972
where:
bonds (distance) C4'-P energy: -14.925
bonds (distance) P-C4' energy: -21.790
flat angles C4'-P-C4' energy: -15.634
flat angles P-C4'-P energy: -8.918
tors. eta vs tors. theta energy: -20.387
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: 5, replica: 7
=====================================
Write number: 272
Temperature: 1.157143
Total energy: -299.646148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.646148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.917492 (E_RNA)
where:
Base-Base interactions energy: -209.935
where: short stacking energy: -85.869
Base-Backbone interact. energy: -1.386
local terms energy: -88.595869
where:
bonds (distance) C4'-P energy: -18.453
bonds (distance) P-C4' energy: -21.040
flat angles C4'-P-C4' energy: -20.935
flat angles P-C4'-P energy: -7.059
tors. eta vs tors. theta energy: -21.109
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 272
Temperature: 1.221429
Total energy: -270.059969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.059969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.305821 (E_RNA)
where:
Base-Base interactions energy: -194.539
where: short stacking energy: -76.667
Base-Backbone interact. energy: -0.169
local terms energy: -75.597815
where:
bonds (distance) C4'-P energy: -14.188
bonds (distance) P-C4' energy: -10.509
flat angles C4'-P-C4' energy: -21.307
flat angles P-C4'-P energy: -11.905
tors. eta vs tors. theta energy: -17.689
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: 3
=====================================
Write number: 272
Temperature: 1.285714
Total energy: -224.985482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.985482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.901099 (E_RNA)
where:
Base-Base interactions energy: -144.331
where: short stacking energy: -57.952
Base-Backbone interact. energy: -0.824
local terms energy: -82.746769
where:
bonds (distance) C4'-P energy: -16.995
bonds (distance) P-C4' energy: -19.756
flat angles C4'-P-C4' energy: -15.045
flat angles P-C4'-P energy: -12.274
tors. eta vs tors. theta energy: -18.676
Dist. restrs. and SS energy: 2.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 272
Temperature: 1.350000
Total energy: -198.831307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.831307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.353038 (E_RNA)
where:
Base-Base interactions energy: -137.427
where: short stacking energy: -63.728
Base-Backbone interact. energy: -0.934
local terms energy: -63.991583
where:
bonds (distance) C4'-P energy: -14.599
bonds (distance) P-C4' energy: -16.016
flat angles C4'-P-C4' energy: -13.698
flat angles P-C4'-P energy: -7.879
tors. eta vs tors. theta energy: -11.800
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: 1, replica: 4
=====================================
Write number: 273
Temperature: 0.900000
Total energy: -337.722998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.722998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.927567 (E_RNA)
where:
Base-Base interactions energy: -239.661
where: short stacking energy: -96.492
Base-Backbone interact. energy: -0.140
local terms energy: -98.127127
where:
bonds (distance) C4'-P energy: -17.239
bonds (distance) P-C4' energy: -20.130
flat angles C4'-P-C4' energy: -17.340
flat angles P-C4'-P energy: -16.832
tors. eta vs tors. theta energy: -26.587
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: 8
=====================================
Write number: 273
Temperature: 0.964286
Total energy: -331.678917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.678917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.973056 (E_RNA)
where:
Base-Base interactions energy: -232.877
where: short stacking energy: -98.823
Base-Backbone interact. energy: -0.583
local terms energy: -98.513125
where:
bonds (distance) C4'-P energy: -18.180
bonds (distance) P-C4' energy: -22.014
flat angles C4'-P-C4' energy: -18.018
flat angles P-C4'-P energy: -15.790
tors. eta vs tors. theta energy: -24.512
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 273
Temperature: 1.028571
Total energy: -312.222008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.222008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.371676 (E_RNA)
where:
Base-Base interactions energy: -226.852
where: short stacking energy: -87.240
Base-Backbone interact. energy: 0.713
local terms energy: -86.232726
where:
bonds (distance) C4'-P energy: -16.309
bonds (distance) P-C4' energy: -20.414
flat angles C4'-P-C4' energy: -18.940
flat angles P-C4'-P energy: -10.201
tors. eta vs tors. theta energy: -20.369
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: 273
Temperature: 1.092857
Total energy: -310.096712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.096712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.177943 (E_RNA)
where:
Base-Base interactions energy: -227.866
where: short stacking energy: -85.612
Base-Backbone interact. energy: -0.822
local terms energy: -81.490432
where:
bonds (distance) C4'-P energy: -11.185
bonds (distance) P-C4' energy: -14.579
flat angles C4'-P-C4' energy: -21.141
flat angles P-C4'-P energy: -12.553
tors. eta vs tors. theta energy: -22.032
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: 5
=====================================
Write number: 273
Temperature: 1.157143
Total energy: -302.196663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.196663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.313074 (E_RNA)
where:
Base-Base interactions energy: -217.728
where: short stacking energy: -75.748
Base-Backbone interact. energy: -0.256
local terms energy: -84.329003
where:
bonds (distance) C4'-P energy: -20.722
bonds (distance) P-C4' energy: -17.769
flat angles C4'-P-C4' energy: -13.469
flat angles P-C4'-P energy: -11.915
tors. eta vs tors. theta energy: -20.454
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: 6
=====================================
Write number: 273
Temperature: 1.221429
Total energy: -274.375760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.375760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.529375 (E_RNA)
where:
Base-Base interactions energy: -181.380
where: short stacking energy: -72.400
Base-Backbone interact. energy: -0.021
local terms energy: -93.128169
where:
bonds (distance) C4'-P energy: -16.641
bonds (distance) P-C4' energy: -20.622
flat angles C4'-P-C4' energy: -16.955
flat angles P-C4'-P energy: -15.974
tors. eta vs tors. theta energy: -22.936
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: 273
Temperature: 1.285714
Total energy: -228.137334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.137334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.808139 (E_RNA)
where:
Base-Base interactions energy: -160.499
where: short stacking energy: -71.801
Base-Backbone interact. energy: -0.454
local terms energy: -69.855079
where:
bonds (distance) C4'-P energy: -15.978
bonds (distance) P-C4' energy: -12.014
flat angles C4'-P-C4' energy: -18.328
flat angles P-C4'-P energy: -4.104
tors. eta vs tors. theta energy: -19.430
Dist. restrs. and SS energy: 2.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -210.233324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.233324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.110315 (E_RNA)
where:
Base-Base interactions energy: -138.513
where: short stacking energy: -53.323
Base-Backbone interact. energy: 0.321
local terms energy: -76.917920
where:
bonds (distance) C4'-P energy: -17.463
bonds (distance) P-C4' energy: -14.870
flat angles C4'-P-C4' energy: -14.780
flat angles P-C4'-P energy: -16.398
tors. eta vs tors. theta energy: -13.407
Dist. restrs. and SS energy: 4.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 274
Temperature: 0.900000
Total energy: -336.714085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.714085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.783914 (E_RNA)
where:
Base-Base interactions energy: -232.371
where: short stacking energy: -99.795
Base-Backbone interact. energy: -0.509
local terms energy: -103.903777
where:
bonds (distance) C4'-P energy: -19.433
bonds (distance) P-C4' energy: -20.348
flat angles C4'-P-C4' energy: -21.846
flat angles P-C4'-P energy: -17.334
tors. eta vs tors. theta energy: -24.943
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: 4
=====================================
Write number: 274
Temperature: 0.964286
Total energy: -329.389253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.389253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.464690 (E_RNA)
where:
Base-Base interactions energy: -234.266
where: short stacking energy: -93.556
Base-Backbone interact. energy: -0.143
local terms energy: -95.055540
where:
bonds (distance) C4'-P energy: -15.377
bonds (distance) P-C4' energy: -20.707
flat angles C4'-P-C4' energy: -20.862
flat angles P-C4'-P energy: -13.945
tors. eta vs tors. theta energy: -24.164
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: 1
=====================================
Write number: 274
Temperature: 1.028571
Total energy: -314.651534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.651534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.810034 (E_RNA)
where:
Base-Base interactions energy: -227.232
where: short stacking energy: -87.353
Base-Backbone interact. energy: -0.229
local terms energy: -87.348894
where:
bonds (distance) C4'-P energy: -15.344
bonds (distance) P-C4' energy: -22.018
flat angles C4'-P-C4' energy: -18.505
flat angles P-C4'-P energy: -11.119
tors. eta vs tors. theta energy: -20.363
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: 274
Temperature: 1.092857
Total energy: -306.992058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.992058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.040751 (E_RNA)
where:
Base-Base interactions energy: -224.318
where: short stacking energy: -83.542
Base-Backbone interact. energy: -1.142
local terms energy: -81.581039
where:
bonds (distance) C4'-P energy: -16.967
bonds (distance) P-C4' energy: -18.238
flat angles C4'-P-C4' energy: -17.576
flat angles P-C4'-P energy: -11.045
tors. eta vs tors. theta energy: -17.754
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: 274
Temperature: 1.157143
Total energy: -284.813435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.813435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.970937 (E_RNA)
where:
Base-Base interactions energy: -199.449
where: short stacking energy: -81.117
Base-Backbone interact. energy: -0.479
local terms energy: -85.043125
where:
bonds (distance) C4'-P energy: -12.035
bonds (distance) P-C4' energy: -19.769
flat angles C4'-P-C4' energy: -21.356
flat angles P-C4'-P energy: -13.023
tors. eta vs tors. theta energy: -18.860
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 274
Temperature: 1.221429
Total energy: -312.637633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.637633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.784900 (E_RNA)
where:
Base-Base interactions energy: -228.574
where: short stacking energy: -89.156
Base-Backbone interact. energy: -0.207
local terms energy: -84.003866
where:
bonds (distance) C4'-P energy: -16.438
bonds (distance) P-C4' energy: -13.512
flat angles C4'-P-C4' energy: -20.279
flat angles P-C4'-P energy: -12.546
tors. eta vs tors. theta energy: -21.230
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: 274
Temperature: 1.285714
Total energy: -198.417423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.417423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.401824 (E_RNA)
where:
Base-Base interactions energy: -136.128
where: short stacking energy: -46.271
Base-Backbone interact. energy: -0.379
local terms energy: -63.894691
where:
bonds (distance) C4'-P energy: -15.282
bonds (distance) P-C4' energy: -17.564
flat angles C4'-P-C4' energy: -16.142
flat angles P-C4'-P energy: -7.381
tors. eta vs tors. theta energy: -7.526
Dist. restrs. and SS energy: 1.984 (S_DIST_RNA)
chem. 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: -210.789329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.789329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.686662 (E_RNA)
where:
Base-Base interactions energy: -143.239
where: short stacking energy: -52.358
Base-Backbone interact. energy: -0.289
local terms energy: -70.158457
where:
bonds (distance) C4'-P energy: -12.728
bonds (distance) P-C4' energy: -15.386
flat angles C4'-P-C4' energy: -19.144
flat angles P-C4'-P energy: -11.426
tors. eta vs tors. theta energy: -11.475
Dist. restrs. and SS energy: 2.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -328.295568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.295568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.351972 (E_RNA)
where:
Base-Base interactions energy: -232.139
where: short stacking energy: -97.357
Base-Backbone interact. energy: -0.817
local terms energy: -95.395685
where:
bonds (distance) C4'-P energy: -19.530
bonds (distance) P-C4' energy: -20.052
flat angles C4'-P-C4' energy: -20.292
flat angles P-C4'-P energy: -10.495
tors. eta vs tors. theta energy: -25.027
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: 1
=====================================
Write number: 275
Temperature: 0.964286
Total energy: -331.031544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.031544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.038656 (E_RNA)
where:
Base-Base interactions energy: -233.507
where: short stacking energy: -94.654
Base-Backbone interact. energy: 0.247
local terms energy: -97.778456
where:
bonds (distance) C4'-P energy: -16.285
bonds (distance) P-C4' energy: -22.049
flat angles C4'-P-C4' energy: -22.075
flat angles P-C4'-P energy: -12.383
tors. eta vs tors. theta energy: -24.987
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: 4
=====================================
Write number: 275
Temperature: 1.028571
Total energy: -328.464017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.464017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.732311 (E_RNA)
where:
Base-Base interactions energy: -231.893
where: short stacking energy: -93.374
Base-Backbone interact. energy: -0.653
local terms energy: -96.186680
where:
bonds (distance) C4'-P energy: -16.724
bonds (distance) P-C4' energy: -16.336
flat angles C4'-P-C4' energy: -19.412
flat angles P-C4'-P energy: -16.396
tors. eta vs tors. theta energy: -27.319
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: 7
=====================================
Write number: 275
Temperature: 1.092857
Total energy: -302.340315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.340315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.351372 (E_RNA)
where:
Base-Base interactions energy: -217.770
where: short stacking energy: -81.933
Base-Backbone interact. energy: -0.318
local terms energy: -84.263539
where:
bonds (distance) C4'-P energy: -21.612
bonds (distance) P-C4' energy: -18.229
flat angles C4'-P-C4' energy: -15.664
flat angles P-C4'-P energy: -7.794
tors. eta vs tors. theta energy: -20.965
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: 6
=====================================
Write number: 275
Temperature: 1.157143
Total energy: -271.440872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.440872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.790895 (E_RNA)
where:
Base-Base interactions energy: -186.911
where: short stacking energy: -71.640
Base-Backbone interact. energy: 0.672
local terms energy: -85.552019
where:
bonds (distance) C4'-P energy: -21.211
bonds (distance) P-C4' energy: -19.760
flat angles C4'-P-C4' energy: -15.808
flat angles P-C4'-P energy: -13.360
tors. eta vs tors. theta energy: -15.413
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: 6, replica: 5
=====================================
Write number: 275
Temperature: 1.221429
Total energy: -315.326817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.326817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.532871 (E_RNA)
where:
Base-Base interactions energy: -232.629
where: short stacking energy: -89.605
Base-Backbone interact. energy: -0.423
local terms energy: -82.480320
where:
bonds (distance) C4'-P energy: -11.598
bonds (distance) P-C4' energy: -19.086
flat angles C4'-P-C4' energy: -19.296
flat angles P-C4'-P energy: -11.126
tors. eta vs tors. theta energy: -21.374
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: 7, replica: 2
=====================================
Write number: 275
Temperature: 1.285714
Total energy: -220.141082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.141082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.488572 (E_RNA)
where:
Base-Base interactions energy: -149.301
where: short stacking energy: -61.117
Base-Backbone interact. energy: 0.456
local terms energy: -72.643668
where:
bonds (distance) C4'-P energy: -19.533
bonds (distance) P-C4' energy: -16.927
flat angles C4'-P-C4' energy: -14.015
flat angles P-C4'-P energy: -7.678
tors. eta vs tors. theta energy: -14.491
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: 8, replica: 3
=====================================
Write number: 275
Temperature: 1.350000
Total energy: -203.066082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.066082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.465079 (E_RNA)
where:
Base-Base interactions energy: -144.159
where: short stacking energy: -54.809
Base-Backbone interact. energy: 1.496
local terms energy: -66.801409
where:
bonds (distance) C4'-P energy: -14.732
bonds (distance) P-C4' energy: -17.840
flat angles C4'-P-C4' energy: -13.306
flat angles P-C4'-P energy: -8.604
tors. eta vs tors. theta energy: -12.320
Dist. restrs. and SS energy: 6.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 276
Temperature: 0.900000
Total energy: -334.809374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.809374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.832593 (E_RNA)
where:
Base-Base interactions energy: -237.606
where: short stacking energy: -95.991
Base-Backbone interact. energy: -0.675
local terms energy: -96.551531
where:
bonds (distance) C4'-P energy: -17.799
bonds (distance) P-C4' energy: -21.619
flat angles C4'-P-C4' energy: -18.347
flat angles P-C4'-P energy: -16.002
tors. eta vs tors. theta energy: -22.785
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: 276
Temperature: 0.964286
Total energy: -328.590418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.590418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.768194 (E_RNA)
where:
Base-Base interactions energy: -230.908
where: short stacking energy: -94.060
Base-Backbone interact. energy: -0.630
local terms energy: -97.230195
where:
bonds (distance) C4'-P energy: -18.582
bonds (distance) P-C4' energy: -13.377
flat angles C4'-P-C4' energy: -23.131
flat angles P-C4'-P energy: -17.781
tors. eta vs tors. theta energy: -24.360
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: 3, replica: 7
=====================================
Write number: 276
Temperature: 1.028571
Total energy: -311.030762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.030762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.062481 (E_RNA)
where:
Base-Base interactions energy: -222.604
where: short stacking energy: -85.040
Base-Backbone interact. energy: -1.762
local terms energy: -86.696774
where:
bonds (distance) C4'-P energy: -17.198
bonds (distance) P-C4' energy: -18.226
flat angles C4'-P-C4' energy: -20.583
flat angles P-C4'-P energy: -10.177
tors. eta vs tors. theta energy: -20.513
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: 4, replica: 4
=====================================
Write number: 276
Temperature: 1.092857
Total energy: -314.619566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.619566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.974759 (E_RNA)
where:
Base-Base interactions energy: -222.500
where: short stacking energy: -89.087
Base-Backbone interact. energy: -0.519
local terms energy: -91.954896
where:
bonds (distance) C4'-P energy: -19.742
bonds (distance) P-C4' energy: -18.310
flat angles C4'-P-C4' energy: -17.135
flat angles P-C4'-P energy: -11.011
tors. eta vs tors. theta energy: -25.757
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 276
Temperature: 1.157143
Total energy: -296.586019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.586019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.842404 (E_RNA)
where:
Base-Base interactions energy: -213.476
where: short stacking energy: -84.575
Base-Backbone interact. energy: -0.576
local terms energy: -82.790799
where:
bonds (distance) C4'-P energy: -19.091
bonds (distance) P-C4' energy: -17.962
flat angles C4'-P-C4' energy: -15.774
flat angles P-C4'-P energy: -10.171
tors. eta vs tors. theta energy: -19.793
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: 6
=====================================
Write number: 276
Temperature: 1.221429
Total energy: -267.734012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.734012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.767146 (E_RNA)
where:
Base-Base interactions energy: -181.783
where: short stacking energy: -68.948
Base-Backbone interact. energy: -0.165
local terms energy: -85.818538
where:
bonds (distance) C4'-P energy: -16.280
bonds (distance) P-C4' energy: -21.436
flat angles C4'-P-C4' energy: -16.053
flat angles P-C4'-P energy: -16.080
tors. eta vs tors. theta energy: -15.970
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: 276
Temperature: 1.285714
Total energy: -212.683553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.683553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.511325 (E_RNA)
where:
Base-Base interactions energy: -152.115
where: short stacking energy: -60.046
Base-Backbone interact. energy: 0.823
local terms energy: -64.219397
where:
bonds (distance) C4'-P energy: -15.940
bonds (distance) P-C4' energy: -11.364
flat angles C4'-P-C4' energy: -15.872
flat angles P-C4'-P energy: -7.387
tors. eta vs tors. theta energy: -13.657
Dist. restrs. and SS energy: 2.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -194.302907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.302907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.590453 (E_RNA)
where:
Base-Base interactions energy: -133.103
where: short stacking energy: -54.071
Base-Backbone interact. energy: -0.662
local terms energy: -68.825538
where:
bonds (distance) C4'-P energy: -16.511
bonds (distance) P-C4' energy: -15.939
flat angles C4'-P-C4' energy: -14.624
flat angles P-C4'-P energy: -13.509
tors. eta vs tors. theta energy: -8.242
Dist. restrs. and SS energy: 8.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -326.834561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.834561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.873937 (E_RNA)
where:
Base-Base interactions energy: -235.104
where: short stacking energy: -84.539
Base-Backbone interact. energy: -1.470
local terms energy: -90.299555
where:
bonds (distance) C4'-P energy: -17.745
bonds (distance) P-C4' energy: -17.723
flat angles C4'-P-C4' energy: -21.715
flat angles P-C4'-P energy: -11.546
tors. eta vs tors. theta energy: -21.571
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: 7
=====================================
Write number: 277
Temperature: 0.964286
Total energy: -349.686181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.686181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.708600 (E_RNA)
where:
Base-Base interactions energy: -250.609
where: short stacking energy: -104.312
Base-Backbone interact. energy: -0.996
local terms energy: -98.103624
where:
bonds (distance) C4'-P energy: -20.130
bonds (distance) P-C4' energy: -17.189
flat angles C4'-P-C4' energy: -20.057
flat angles P-C4'-P energy: -15.003
tors. eta vs tors. theta energy: -25.724
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: 8
=====================================
Write number: 277
Temperature: 1.028571
Total energy: -311.742686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.742686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.857529 (E_RNA)
where:
Base-Base interactions energy: -222.593
where: short stacking energy: -95.982
Base-Backbone interact. energy: -0.577
local terms energy: -88.687462
where:
bonds (distance) C4'-P energy: -17.787
bonds (distance) P-C4' energy: -16.147
flat angles C4'-P-C4' energy: -15.238
flat angles P-C4'-P energy: -16.749
tors. eta vs tors. theta energy: -22.767
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: 5
=====================================
Write number: 277
Temperature: 1.092857
Total energy: -312.437552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.437552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.624227 (E_RNA)
where:
Base-Base interactions energy: -224.109
where: short stacking energy: -79.432
Base-Backbone interact. energy: 3.310
local terms energy: -91.825339
where:
bonds (distance) C4'-P energy: -19.754
bonds (distance) P-C4' energy: -21.354
flat angles C4'-P-C4' energy: -15.776
flat angles P-C4'-P energy: -14.433
tors. eta vs tors. theta energy: -20.508
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: 277
Temperature: 1.157143
Total energy: -301.467479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.467479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.520755 (E_RNA)
where:
Base-Base interactions energy: -214.184
where: short stacking energy: -86.546
Base-Backbone interact. energy: 0.392
local terms energy: -87.728914
where:
bonds (distance) C4'-P energy: -14.398
bonds (distance) P-C4' energy: -18.520
flat angles C4'-P-C4' energy: -19.223
flat angles P-C4'-P energy: -10.696
tors. eta vs tors. theta energy: -24.892
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: 6
=====================================
Write number: 277
Temperature: 1.221429
Total energy: -270.639768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.639768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.902457 (E_RNA)
where:
Base-Base interactions energy: -199.907
where: short stacking energy: -84.949
Base-Backbone interact. energy: 3.014
local terms energy: -74.009659
where:
bonds (distance) C4'-P energy: -17.156
bonds (distance) P-C4' energy: -15.890
flat angles C4'-P-C4' energy: -16.483
flat angles P-C4'-P energy: -8.985
tors. eta vs tors. theta energy: -15.496
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: 3
=====================================
Write number: 277
Temperature: 1.285714
Total energy: -227.976647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.976647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.053771 (E_RNA)
where:
Base-Base interactions energy: -160.996
where: short stacking energy: -61.761
Base-Backbone interact. energy: -0.908
local terms energy: -68.149787
where:
bonds (distance) C4'-P energy: -9.862
bonds (distance) P-C4' energy: -19.409
flat angles C4'-P-C4' energy: -16.435
flat angles P-C4'-P energy: -7.259
tors. eta vs tors. theta energy: -15.185
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: 8, replica: 2
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -208.065890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.065890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.589173 (E_RNA)
where:
Base-Base interactions energy: -147.284
where: short stacking energy: -53.985
Base-Backbone interact. energy: -0.654
local terms energy: -61.650585
where:
bonds (distance) C4'-P energy: -16.596
bonds (distance) P-C4' energy: -19.242
flat angles C4'-P-C4' energy: -12.630
flat angles P-C4'-P energy: -6.816
tors. eta vs tors. theta energy: -6.367
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: 1
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -327.908021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.908021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.909198 (E_RNA)
where:
Base-Base interactions energy: -234.454
where: short stacking energy: -84.364
Base-Backbone interact. energy: -0.616
local terms energy: -92.838338
where:
bonds (distance) C4'-P energy: -18.690
bonds (distance) P-C4' energy: -18.350
flat angles C4'-P-C4' energy: -22.989
flat angles P-C4'-P energy: -12.260
tors. eta vs tors. theta energy: -20.549
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: 278
Temperature: 0.964286
Total energy: -330.713731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.713731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.206085 (E_RNA)
where:
Base-Base interactions energy: -232.767
where: short stacking energy: -89.087
Base-Backbone interact. energy: -0.370
local terms energy: -98.069064
where:
bonds (distance) C4'-P energy: -19.413
bonds (distance) P-C4' energy: -20.266
flat angles C4'-P-C4' energy: -18.946
flat angles P-C4'-P energy: -12.692
tors. eta vs tors. theta energy: -26.753
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: 3, replica: 8
=====================================
Write number: 278
Temperature: 1.028571
Total energy: -312.543252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.543252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.721114 (E_RNA)
where:
Base-Base interactions energy: -221.133
where: short stacking energy: -90.389
Base-Backbone interact. energy: -0.160
local terms energy: -91.428444
where:
bonds (distance) C4'-P energy: -20.314
bonds (distance) P-C4' energy: -16.433
flat angles C4'-P-C4' energy: -15.140
flat angles P-C4'-P energy: -15.468
tors. eta vs tors. theta energy: -24.073
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: 4, replica: 5
=====================================
Write number: 278
Temperature: 1.092857
Total energy: -312.320129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.320129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.786494 (E_RNA)
where:
Base-Base interactions energy: -230.999
where: short stacking energy: -90.338
Base-Backbone interact. energy: -0.847
local terms energy: -80.940567
where:
bonds (distance) C4'-P energy: -14.024
bonds (distance) P-C4' energy: -14.637
flat angles C4'-P-C4' energy: -18.727
flat angles P-C4'-P energy: -11.365
tors. eta vs tors. theta energy: -22.188
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: 4
=====================================
Write number: 278
Temperature: 1.157143
Total energy: -297.861619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.861619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.052501 (E_RNA)
where:
Base-Base interactions energy: -206.360
where: short stacking energy: -76.617
Base-Backbone interact. energy: -0.633
local terms energy: -91.059749
where:
bonds (distance) C4'-P energy: -19.264
bonds (distance) P-C4' energy: -21.529
flat angles C4'-P-C4' energy: -20.240
flat angles P-C4'-P energy: -11.418
tors. eta vs tors. theta energy: -18.609
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 278
Temperature: 1.221429
Total energy: -279.050700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.050700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.058664 (E_RNA)
where:
Base-Base interactions energy: -185.881
where: short stacking energy: -66.783
Base-Backbone interact. energy: -0.572
local terms energy: -92.605787
where:
bonds (distance) C4'-P energy: -18.122
bonds (distance) P-C4' energy: -22.859
flat angles C4'-P-C4' energy: -20.132
flat angles P-C4'-P energy: -15.029
tors. eta vs tors. theta energy: -16.464
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: 7, replica: 3
=====================================
Write number: 278
Temperature: 1.285714
Total energy: -214.477352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.477352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.846737 (E_RNA)
where:
Base-Base interactions energy: -151.182
where: short stacking energy: -56.602
Base-Backbone interact. energy: -0.070
local terms energy: -65.595177
where:
bonds (distance) C4'-P energy: -13.771
bonds (distance) P-C4' energy: -9.098
flat angles C4'-P-C4' energy: -17.037
flat angles P-C4'-P energy: -10.682
tors. eta vs tors. theta energy: -15.008
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: 2
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -187.140909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.140909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.846840 (E_RNA)
where:
Base-Base interactions energy: -129.343
where: short stacking energy: -46.021
Base-Backbone interact. energy: -0.649
local terms energy: -59.854244
where:
bonds (distance) C4'-P energy: -18.645
bonds (distance) P-C4' energy: -15.518
flat angles C4'-P-C4' energy: -15.015
flat angles P-C4'-P energy: -0.450
tors. eta vs tors. theta energy: -10.227
Dist. restrs. and SS energy: 2.706 (S_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: 279
Temperature: 0.900000
Total energy: -332.412058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.412058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.428825 (E_RNA)
where:
Base-Base interactions energy: -240.896
where: short stacking energy: -88.484
Base-Backbone interact. energy: 0.364
local terms energy: -91.897404
where:
bonds (distance) C4'-P energy: -17.447
bonds (distance) P-C4' energy: -20.375
flat angles C4'-P-C4' energy: -23.087
flat angles P-C4'-P energy: -11.714
tors. eta vs tors. theta energy: -19.274
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: 7
=====================================
Write number: 279
Temperature: 0.964286
Total energy: -331.938702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.938702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.991429 (E_RNA)
where:
Base-Base interactions energy: -240.649
where: short stacking energy: -95.702
Base-Backbone interact. energy: -1.138
local terms energy: -90.204415
where:
bonds (distance) C4'-P energy: -14.847
bonds (distance) P-C4' energy: -22.616
flat angles C4'-P-C4' energy: -16.532
flat angles P-C4'-P energy: -11.789
tors. eta vs tors. theta energy: -24.421
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: 279
Temperature: 1.028571
Total energy: -315.608151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.608151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.692668 (E_RNA)
where:
Base-Base interactions energy: -228.454
where: short stacking energy: -95.493
Base-Backbone interact. energy: -0.616
local terms energy: -86.622379
where:
bonds (distance) C4'-P energy: -18.025
bonds (distance) P-C4' energy: -15.959
flat angles C4'-P-C4' energy: -16.274
flat angles P-C4'-P energy: -13.787
tors. eta vs tors. theta energy: -22.578
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: 4
=====================================
Write number: 279
Temperature: 1.092857
Total energy: -295.862770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.862770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.967034 (E_RNA)
where:
Base-Base interactions energy: -212.952
where: short stacking energy: -74.061
Base-Backbone interact. energy: -1.306
local terms energy: -81.708337
where:
bonds (distance) C4'-P energy: -18.358
bonds (distance) P-C4' energy: -18.866
flat angles C4'-P-C4' energy: -16.051
flat angles P-C4'-P energy: -12.949
tors. eta vs tors. theta energy: -15.484
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: 5
=====================================
Write number: 279
Temperature: 1.157143
Total energy: -320.197466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.197466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.357047 (E_RNA)
where:
Base-Base interactions energy: -233.587
where: short stacking energy: -86.582
Base-Backbone interact. energy: -0.494
local terms energy: -86.276347
where:
bonds (distance) C4'-P energy: -14.998
bonds (distance) P-C4' energy: -18.784
flat angles C4'-P-C4' energy: -16.752
flat angles P-C4'-P energy: -14.581
tors. eta vs tors. theta energy: -21.161
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: 3
=====================================
Write number: 279
Temperature: 1.221429
Total energy: -220.468732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.468732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.730782 (E_RNA)
where:
Base-Base interactions energy: -160.726
where: short stacking energy: -55.491
Base-Backbone interact. energy: 3.981
local terms energy: -65.985340
where:
bonds (distance) C4'-P energy: -13.168
bonds (distance) P-C4' energy: -12.759
flat angles C4'-P-C4' energy: -22.074
flat angles P-C4'-P energy: -5.226
tors. eta vs tors. theta energy: -12.759
Dist. restrs. and SS energy: 2.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 279
Temperature: 1.285714
Total energy: -265.438481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.438481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.456095 (E_RNA)
where:
Base-Base interactions energy: -191.261
where: short stacking energy: -68.595
Base-Backbone interact. energy: -0.197
local terms energy: -73.997942
where:
bonds (distance) C4'-P energy: -14.413
bonds (distance) P-C4' energy: -15.205
flat angles C4'-P-C4' energy: -13.804
flat angles P-C4'-P energy: -15.550
tors. eta vs tors. theta energy: -15.025
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: 8, replica: 2
=====================================
Write number: 279
Temperature: 1.350000
Total energy: -192.502765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.502765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.506907 (E_RNA)
where:
Base-Base interactions energy: -126.706
where: short stacking energy: -41.815
Base-Backbone interact. energy: -0.547
local terms energy: -66.253582
where:
bonds (distance) C4'-P energy: -13.643
bonds (distance) P-C4' energy: -16.758
flat angles C4'-P-C4' energy: -16.497
flat angles P-C4'-P energy: -11.813
tors. eta vs tors. theta energy: -7.543
Dist. restrs. and SS energy: 1.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -332.160757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.160757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.214475 (E_RNA)
where:
Base-Base interactions energy: -231.224
where: short stacking energy: -89.301
Base-Backbone interact. energy: -0.378
local terms energy: -100.612177
where:
bonds (distance) C4'-P energy: -16.581
bonds (distance) P-C4' energy: -23.194
flat angles C4'-P-C4' energy: -19.670
flat angles P-C4'-P energy: -17.051
tors. eta vs tors. theta energy: -24.117
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: 1
=====================================
Write number: 280
Temperature: 0.964286
Total energy: -330.952042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.952042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.051723 (E_RNA)
where:
Base-Base interactions energy: -240.222
where: short stacking energy: -90.867
Base-Backbone interact. energy: -0.550
local terms energy: -90.279824
where:
bonds (distance) C4'-P energy: -18.719
bonds (distance) P-C4' energy: -19.095
flat angles C4'-P-C4' energy: -18.039
flat angles P-C4'-P energy: -12.474
tors. eta vs tors. theta energy: -21.954
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: 8
=====================================
Write number: 280
Temperature: 1.028571
Total energy: -325.447458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.447458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.517465 (E_RNA)
where:
Base-Base interactions energy: -229.491
where: short stacking energy: -94.693
Base-Backbone interact. energy: -0.547
local terms energy: -95.479657
where:
bonds (distance) C4'-P energy: -22.382
bonds (distance) P-C4' energy: -20.105
flat angles C4'-P-C4' energy: -16.470
flat angles P-C4'-P energy: -12.842
tors. eta vs tors. theta energy: -23.681
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: 280
Temperature: 1.092857
Total energy: -295.540376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.540376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.540376 (E_RNA)
where:
Base-Base interactions energy: -209.405
where: short stacking energy: -77.655
Base-Backbone interact. energy: -0.526
local terms energy: -85.610249
where:
bonds (distance) C4'-P energy: -18.115
bonds (distance) P-C4' energy: -15.222
flat angles C4'-P-C4' energy: -19.006
flat angles P-C4'-P energy: -13.658
tors. eta vs tors. theta energy: -19.610
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: 5
=====================================
Write number: 280
Temperature: 1.157143
Total energy: -320.355358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.355358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.546773 (E_RNA)
where:
Base-Base interactions energy: -222.492
where: short stacking energy: -91.979
Base-Backbone interact. energy: -0.292
local terms energy: -97.762291
where:
bonds (distance) C4'-P energy: -20.758
bonds (distance) P-C4' energy: -18.914
flat angles C4'-P-C4' energy: -20.969
flat angles P-C4'-P energy: -9.929
tors. eta vs tors. theta energy: -27.193
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 280
Temperature: 1.221429
Total energy: -231.520020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.520020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.794068 (E_RNA)
where:
Base-Base interactions energy: -165.509
where: short stacking energy: -73.314
Base-Backbone interact. energy: -1.785
local terms energy: -70.500182
where:
bonds (distance) C4'-P energy: -9.672
bonds (distance) P-C4' energy: -14.243
flat angles C4'-P-C4' energy: -19.742
flat angles P-C4'-P energy: -10.732
tors. eta vs tors. theta energy: -16.111
Dist. restrs. and SS energy: 6.274 (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: 6
=====================================
Write number: 280
Temperature: 1.285714
Total energy: -284.994054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.994054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.124588 (E_RNA)
where:
Base-Base interactions energy: -206.091
where: short stacking energy: -81.828
Base-Backbone interact. energy: -0.200
local terms energy: -78.833561
where:
bonds (distance) C4'-P energy: -11.672
bonds (distance) P-C4' energy: -15.112
flat angles C4'-P-C4' energy: -20.658
flat angles P-C4'-P energy: -14.271
tors. eta vs tors. theta energy: -17.119
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: 2
=====================================
Write number: 280
Temperature: 1.350000
Total energy: -194.991097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.991097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.311337 (E_RNA)
where:
Base-Base interactions energy: -133.046
where: short stacking energy: -50.638
Base-Backbone interact. energy: -1.163
local terms energy: -63.102041
where:
bonds (distance) C4'-P energy: -15.201
bonds (distance) P-C4' energy: -17.896
flat angles C4'-P-C4' energy: -14.076
flat angles P-C4'-P energy: -9.752
tors. eta vs tors. theta energy: -6.177
Dist. restrs. and SS energy: 2.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 281
Temperature: 0.900000
Total energy: -334.094182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.094182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.353099 (E_RNA)
where:
Base-Base interactions energy: -239.401
where: short stacking energy: -94.370
Base-Backbone interact. energy: -0.424
local terms energy: -94.527888
where:
bonds (distance) C4'-P energy: -15.794
bonds (distance) P-C4' energy: -17.128
flat angles C4'-P-C4' energy: -20.869
flat angles P-C4'-P energy: -15.533
tors. eta vs tors. theta energy: -25.203
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 281
Temperature: 0.964286
Total energy: -315.070609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.070609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.090158 (E_RNA)
where:
Base-Base interactions energy: -225.259
where: short stacking energy: -88.147
Base-Backbone interact. energy: -0.677
local terms energy: -89.154093
where:
bonds (distance) C4'-P energy: -14.524
bonds (distance) P-C4' energy: -21.131
flat angles C4'-P-C4' energy: -18.372
flat angles P-C4'-P energy: -12.347
tors. eta vs tors. theta energy: -22.780
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: 1
=====================================
Write number: 281
Temperature: 1.028571
Total energy: -318.710426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.710426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.780895 (E_RNA)
where:
Base-Base interactions energy: -234.409
where: short stacking energy: -90.039
Base-Backbone interact. energy: -0.095
local terms energy: -84.277397
where:
bonds (distance) C4'-P energy: -14.281
bonds (distance) P-C4' energy: -18.377
flat angles C4'-P-C4' energy: -16.458
flat angles P-C4'-P energy: -14.447
tors. eta vs tors. theta energy: -20.714
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: 5
=====================================
Write number: 281
Temperature: 1.092857
Total energy: -328.003677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.003677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.201360 (E_RNA)
where:
Base-Base interactions energy: -241.801
where: short stacking energy: -96.897
Base-Backbone interact. energy: -0.829
local terms energy: -85.571619
where:
bonds (distance) C4'-P energy: -12.963
bonds (distance) P-C4' energy: -17.203
flat angles C4'-P-C4' energy: -21.146
flat angles P-C4'-P energy: -12.028
tors. eta vs tors. theta energy: -22.231
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 281
Temperature: 1.157143
Total energy: -282.437080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.437080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.524146 (E_RNA)
where:
Base-Base interactions energy: -209.652
where: short stacking energy: -78.002
Base-Backbone interact. energy: -0.441
local terms energy: -72.431718
where:
bonds (distance) C4'-P energy: -16.184
bonds (distance) P-C4' energy: -11.664
flat angles C4'-P-C4' energy: -15.325
flat angles P-C4'-P energy: -11.016
tors. eta vs tors. theta energy: -18.244
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: 6, replica: 6
=====================================
Write number: 281
Temperature: 1.221429
Total energy: -255.789511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.789511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.041526 (E_RNA)
where:
Base-Base interactions energy: -180.278
where: short stacking energy: -72.234
Base-Backbone interact. energy: -0.297
local terms energy: -75.466562
where:
bonds (distance) C4'-P energy: -11.401
bonds (distance) P-C4' energy: -14.107
flat angles C4'-P-C4' energy: -18.808
flat angles P-C4'-P energy: -13.691
tors. eta vs tors. theta energy: -17.459
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: 7, replica: 3
=====================================
Write number: 281
Temperature: 1.285714
Total energy: -220.033978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.033978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.279610 (E_RNA)
where:
Base-Base interactions energy: -158.025
where: short stacking energy: -64.727
Base-Backbone interact. energy: -0.265
local terms energy: -67.989580
where:
bonds (distance) C4'-P energy: -5.531
bonds (distance) P-C4' energy: -15.800
flat angles C4'-P-C4' energy: -17.406
flat angles P-C4'-P energy: -12.185
tors. eta vs tors. theta energy: -17.068
Dist. restrs. and SS energy: 6.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 281
Temperature: 1.350000
Total energy: -202.150746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.150746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.736442 (E_RNA)
where:
Base-Base interactions energy: -129.375
where: short stacking energy: -49.978
Base-Backbone interact. energy: -0.289
local terms energy: -74.072632
where:
bonds (distance) C4'-P energy: -16.967
bonds (distance) P-C4' energy: -19.046
flat angles C4'-P-C4' energy: -14.117
flat angles P-C4'-P energy: -9.821
tors. eta vs tors. theta energy: -14.121
Dist. restrs. and SS energy: 1.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 282
Temperature: 0.900000
Total energy: -336.453524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.453524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.453524 (E_RNA)
where:
Base-Base interactions energy: -236.739
where: short stacking energy: -93.277
Base-Backbone interact. energy: -0.746
local terms energy: -98.968802
where:
bonds (distance) C4'-P energy: -19.054
bonds (distance) P-C4' energy: -19.260
flat angles C4'-P-C4' energy: -18.104
flat angles P-C4'-P energy: -16.717
tors. eta vs tors. theta energy: -25.834
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: 282
Temperature: 0.964286
Total energy: -320.542655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.542655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.606308 (E_RNA)
where:
Base-Base interactions energy: -227.191
where: short stacking energy: -88.755
Base-Backbone interact. energy: -0.972
local terms energy: -92.442714
where:
bonds (distance) C4'-P energy: -18.089
bonds (distance) P-C4' energy: -15.758
flat angles C4'-P-C4' energy: -19.736
flat angles P-C4'-P energy: -15.997
tors. eta vs tors. theta energy: -22.863
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: 1
=====================================
Write number: 282
Temperature: 1.028571
Total energy: -326.824918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.824918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.830361 (E_RNA)
where:
Base-Base interactions energy: -238.213
where: short stacking energy: -86.293
Base-Backbone interact. energy: -0.388
local terms energy: -88.229736
where:
bonds (distance) C4'-P energy: -16.433
bonds (distance) P-C4' energy: -16.012
flat angles C4'-P-C4' energy: -21.675
flat angles P-C4'-P energy: -13.872
tors. eta vs tors. theta energy: -20.237
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: 4, replica: 5
=====================================
Write number: 282
Temperature: 1.092857
Total energy: -320.654971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.654971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.986796 (E_RNA)
where:
Base-Base interactions energy: -236.860
where: short stacking energy: -91.786
Base-Backbone interact. energy: -0.295
local terms energy: -83.831492
where:
bonds (distance) C4'-P energy: -17.583
bonds (distance) P-C4' energy: -13.726
flat angles C4'-P-C4' energy: -19.916
flat angles P-C4'-P energy: -10.658
tors. eta vs tors. theta energy: -21.950
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 282
Temperature: 1.157143
Total energy: -279.437595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.437595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.497741 (E_RNA)
where:
Base-Base interactions energy: -203.833
where: short stacking energy: -91.500
Base-Backbone interact. energy: 0.027
local terms energy: -75.692210
where:
bonds (distance) C4'-P energy: -15.452
bonds (distance) P-C4' energy: -20.913
flat angles C4'-P-C4' energy: -17.598
flat angles P-C4'-P energy: -3.285
tors. eta vs tors. theta energy: -18.444
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: 4
=====================================
Write number: 282
Temperature: 1.221429
Total energy: -281.747689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.747689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.899345 (E_RNA)
where:
Base-Base interactions energy: -205.944
where: short stacking energy: -83.514
Base-Backbone interact. energy: -0.182
local terms energy: -75.773199
where:
bonds (distance) C4'-P energy: -7.584
bonds (distance) P-C4' energy: -17.309
flat angles C4'-P-C4' energy: -19.453
flat angles P-C4'-P energy: -9.304
tors. eta vs tors. theta energy: -22.123
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: 7, replica: 3
=====================================
Write number: 282
Temperature: 1.285714
Total energy: -227.796383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.796383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.467944 (E_RNA)
where:
Base-Base interactions energy: -154.436
where: short stacking energy: -61.506
Base-Backbone interact. energy: -0.297
local terms energy: -74.735338
where:
bonds (distance) C4'-P energy: -8.848
bonds (distance) P-C4' energy: -17.850
flat angles C4'-P-C4' energy: -18.397
flat angles P-C4'-P energy: -15.343
tors. eta vs tors. theta energy: -14.297
Dist. restrs. and SS energy: 1.672 (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: 2
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -197.388619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.388619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.819860 (E_RNA)
where:
Base-Base interactions energy: -133.781
where: short stacking energy: -54.840
Base-Backbone interact. energy: -0.268
local terms energy: -65.771573
where:
bonds (distance) C4'-P energy: -12.143
bonds (distance) P-C4' energy: -13.715
flat angles C4'-P-C4' energy: -19.382
flat angles P-C4'-P energy: -9.471
tors. eta vs tors. theta energy: -11.060
Dist. restrs. and SS energy: 2.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -348.299591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.299591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.343992 (E_RNA)
where:
Base-Base interactions energy: -243.199
where: short stacking energy: -98.182
Base-Backbone interact. energy: -1.427
local terms energy: -103.718346
where:
bonds (distance) C4'-P energy: -20.076
bonds (distance) P-C4' energy: -19.182
flat angles C4'-P-C4' energy: -20.169
flat angles P-C4'-P energy: -16.620
tors. eta vs tors. theta energy: -27.671
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: 1
=====================================
Write number: 283
Temperature: 0.964286
Total energy: -345.938633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.938633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.129842 (E_RNA)
where:
Base-Base interactions energy: -246.787
where: short stacking energy: -97.970
Base-Backbone interact. energy: -0.216
local terms energy: -99.126299
where:
bonds (distance) C4'-P energy: -17.941
bonds (distance) P-C4' energy: -19.439
flat angles C4'-P-C4' energy: -20.596
flat angles P-C4'-P energy: -16.918
tors. eta vs tors. theta energy: -24.233
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: 8
=====================================
Write number: 283
Temperature: 1.028571
Total energy: -310.280232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.280232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.460708 (E_RNA)
where:
Base-Base interactions energy: -220.319
where: short stacking energy: -85.785
Base-Backbone interact. energy: -1.163
local terms energy: -88.978452
where:
bonds (distance) C4'-P energy: -12.620
bonds (distance) P-C4' energy: -18.576
flat angles C4'-P-C4' energy: -20.823
flat angles P-C4'-P energy: -13.753
tors. eta vs tors. theta energy: -23.206
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: 5
=====================================
Write number: 283
Temperature: 1.092857
Total energy: -307.737343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.737343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.892208 (E_RNA)
where:
Base-Base interactions energy: -224.564
where: short stacking energy: -88.465
Base-Backbone interact. energy: -0.532
local terms energy: -82.796231
where:
bonds (distance) C4'-P energy: -14.694
bonds (distance) P-C4' energy: -17.416
flat angles C4'-P-C4' energy: -18.110
flat angles P-C4'-P energy: -13.234
tors. eta vs tors. theta energy: -19.344
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: 283
Temperature: 1.157143
Total energy: -268.805977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.805977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.964971 (E_RNA)
where:
Base-Base interactions energy: -184.674
where: short stacking energy: -76.074
Base-Backbone interact. energy: 0.305
local terms energy: -84.595764
where:
bonds (distance) C4'-P energy: -19.078
bonds (distance) P-C4' energy: -18.919
flat angles C4'-P-C4' energy: -21.448
flat angles P-C4'-P energy: -5.513
tors. eta vs tors. theta energy: -19.637
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: 283
Temperature: 1.221429
Total energy: -289.905499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.905499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.914105 (E_RNA)
where:
Base-Base interactions energy: -204.681
where: short stacking energy: -72.806
Base-Backbone interact. energy: -0.303
local terms energy: -84.930544
where:
bonds (distance) C4'-P energy: -15.890
bonds (distance) P-C4' energy: -16.903
flat angles C4'-P-C4' energy: -17.103
flat angles P-C4'-P energy: -15.031
tors. eta vs tors. theta energy: -20.003
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: 3
=====================================
Write number: 283
Temperature: 1.285714
Total energy: -228.802781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.802781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.286373 (E_RNA)
where:
Base-Base interactions energy: -157.089
where: short stacking energy: -62.738
Base-Backbone interact. energy: -0.624
local terms energy: -78.573324
where:
bonds (distance) C4'-P energy: -16.704
bonds (distance) P-C4' energy: -20.855
flat angles C4'-P-C4' energy: -16.596
flat angles P-C4'-P energy: -7.764
tors. eta vs tors. theta energy: -16.655
Dist. restrs. and SS energy: 7.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -198.185499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.185499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.863335 (E_RNA)
where:
Base-Base interactions energy: -137.966
where: short stacking energy: -53.225
Base-Backbone interact. energy: -0.700
local terms energy: -65.196666
where:
bonds (distance) C4'-P energy: -15.275
bonds (distance) P-C4' energy: -18.686
flat angles C4'-P-C4' energy: -15.282
flat angles P-C4'-P energy: -9.059
tors. eta vs tors. theta energy: -6.895
Dist. restrs. and SS energy: 5.678 (S_DIST_RNA)
chem. 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: -335.240297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.240297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.261490 (E_RNA)
where:
Base-Base interactions energy: -238.720
where: short stacking energy: -96.797
Base-Backbone interact. energy: -1.275
local terms energy: -95.266380
where:
bonds (distance) C4'-P energy: -19.413
bonds (distance) P-C4' energy: -16.961
flat angles C4'-P-C4' energy: -19.781
flat angles P-C4'-P energy: -13.132
tors. eta vs tors. theta energy: -25.979
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: 1
=====================================
Write number: 284
Temperature: 0.964286
Total energy: -330.432862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.432862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.852239 (E_RNA)
where:
Base-Base interactions energy: -230.876
where: short stacking energy: -94.743
Base-Backbone interact. energy: -0.658
local terms energy: -99.317611
where:
bonds (distance) C4'-P energy: -23.148
bonds (distance) P-C4' energy: -19.574
flat angles C4'-P-C4' energy: -17.204
flat angles P-C4'-P energy: -11.834
tors. eta vs tors. theta energy: -27.557
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 284
Temperature: 1.028571
Total energy: -333.153240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.153240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.215166 (E_RNA)
where:
Base-Base interactions energy: -240.619
where: short stacking energy: -98.531
Base-Backbone interact. energy: -0.594
local terms energy: -92.002310
where:
bonds (distance) C4'-P energy: -14.636
bonds (distance) P-C4' energy: -20.915
flat angles C4'-P-C4' energy: -19.372
flat angles P-C4'-P energy: -11.978
tors. eta vs tors. theta energy: -25.101
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: 284
Temperature: 1.092857
Total energy: -309.998768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.998768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.053928 (E_RNA)
where:
Base-Base interactions energy: -224.319
where: short stacking energy: -89.927
Base-Backbone interact. energy: 1.214
local terms energy: -86.949581
where:
bonds (distance) C4'-P energy: -13.394
bonds (distance) P-C4' energy: -19.436
flat angles C4'-P-C4' energy: -16.986
flat angles P-C4'-P energy: -14.501
tors. eta vs tors. theta energy: -22.632
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: 4
=====================================
Write number: 284
Temperature: 1.157143
Total energy: -293.659875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.659875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.109443 (E_RNA)
where:
Base-Base interactions energy: -220.425
where: short stacking energy: -85.957
Base-Backbone interact. energy: 0.359
local terms energy: -74.043745
where:
bonds (distance) C4'-P energy: -10.979
bonds (distance) P-C4' energy: -13.155
flat angles C4'-P-C4' energy: -19.915
flat angles P-C4'-P energy: -9.284
tors. eta vs tors. theta energy: -20.711
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 284
Temperature: 1.221429
Total energy: -248.642209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.642209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.766665 (E_RNA)
where:
Base-Base interactions energy: -177.383
where: short stacking energy: -69.460
Base-Backbone interact. energy: 0.036
local terms energy: -71.419295
where:
bonds (distance) C4'-P energy: -11.751
bonds (distance) P-C4' energy: -20.612
flat angles C4'-P-C4' energy: -17.013
flat angles P-C4'-P energy: -9.711
tors. eta vs tors. theta energy: -12.333
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 284
Temperature: 1.285714
Total energy: -228.195724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.195724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.789031 (E_RNA)
where:
Base-Base interactions energy: -149.577
where: short stacking energy: -52.401
Base-Backbone interact. energy: -0.313
local terms energy: -83.898657
where:
bonds (distance) C4'-P energy: -21.169
bonds (distance) P-C4' energy: -15.668
flat angles C4'-P-C4' energy: -21.076
flat angles P-C4'-P energy: -14.948
tors. eta vs tors. theta energy: -11.038
Dist. restrs. and SS energy: 5.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -207.383087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.383087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.843102 (E_RNA)
where:
Base-Base interactions energy: -147.679
where: short stacking energy: -53.848
Base-Backbone interact. energy: -1.127
local terms energy: -62.036896
where:
bonds (distance) C4'-P energy: -10.149
bonds (distance) P-C4' energy: -20.513
flat angles C4'-P-C4' energy: -9.999
flat angles P-C4'-P energy: -11.947
tors. eta vs tors. theta energy: -9.429
Dist. restrs. and SS energy: 3.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 285
Temperature: 0.900000
Total energy: -346.057924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.057924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.129769 (E_RNA)
where:
Base-Base interactions energy: -241.715
where: short stacking energy: -102.726
Base-Backbone interact. energy: -0.588
local terms energy: -103.827117
where:
bonds (distance) C4'-P energy: -20.891
bonds (distance) P-C4' energy: -20.563
flat angles C4'-P-C4' energy: -21.261
flat angles P-C4'-P energy: -14.892
tors. eta vs tors. theta energy: -26.220
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: 5
=====================================
Write number: 285
Temperature: 0.964286
Total energy: -334.842246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.842246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.867550 (E_RNA)
where:
Base-Base interactions energy: -239.499
where: short stacking energy: -98.227
Base-Backbone interact. energy: -0.890
local terms energy: -94.478644
where:
bonds (distance) C4'-P energy: -17.277
bonds (distance) P-C4' energy: -16.647
flat angles C4'-P-C4' energy: -20.074
flat angles P-C4'-P energy: -13.008
tors. eta vs tors. theta energy: -27.473
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: 285
Temperature: 1.028571
Total energy: -327.136078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.136078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.254475 (E_RNA)
where:
Base-Base interactions energy: -244.367
where: short stacking energy: -94.862
Base-Backbone interact. energy: -0.296
local terms energy: -82.591028
where:
bonds (distance) C4'-P energy: -11.147
bonds (distance) P-C4' energy: -15.414
flat angles C4'-P-C4' energy: -20.727
flat angles P-C4'-P energy: -11.125
tors. eta vs tors. theta energy: -24.178
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: 4
=====================================
Write number: 285
Temperature: 1.092857
Total energy: -310.254547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.254547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.420198 (E_RNA)
where:
Base-Base interactions energy: -222.552
where: short stacking energy: -86.819
Base-Backbone interact. energy: -0.736
local terms energy: -87.132185
where:
bonds (distance) C4'-P energy: -16.821
bonds (distance) P-C4' energy: -22.196
flat angles C4'-P-C4' energy: -15.765
flat angles P-C4'-P energy: -13.159
tors. eta vs tors. theta energy: -19.190
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: 8
=====================================
Write number: 285
Temperature: 1.157143
Total energy: -301.042245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.042245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.064884 (E_RNA)
where:
Base-Base interactions energy: -220.685
where: short stacking energy: -82.897
Base-Backbone interact. energy: -0.508
local terms energy: -79.871973
where:
bonds (distance) C4'-P energy: -15.145
bonds (distance) P-C4' energy: -15.290
flat angles C4'-P-C4' energy: -15.143
flat angles P-C4'-P energy: -14.908
tors. eta vs tors. theta energy: -19.386
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: 285
Temperature: 1.221429
Total energy: -229.135503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.135503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.909216 (E_RNA)
where:
Base-Base interactions energy: -158.770
where: short stacking energy: -69.620
Base-Backbone interact. energy: -0.213
local terms energy: -76.926075
where:
bonds (distance) C4'-P energy: -17.199
bonds (distance) P-C4' energy: -18.827
flat angles C4'-P-C4' energy: -15.463
flat angles P-C4'-P energy: -12.308
tors. eta vs tors. theta energy: -13.130
Dist. restrs. and SS energy: 6.774 (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: 6
=====================================
Write number: 285
Temperature: 1.285714
Total energy: -264.829642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.829642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.872408 (E_RNA)
where:
Base-Base interactions energy: -180.535
where: short stacking energy: -68.821
Base-Backbone interact. energy: -0.041
local terms energy: -84.296733
where:
bonds (distance) C4'-P energy: -17.501
bonds (distance) P-C4' energy: -16.623
flat angles C4'-P-C4' energy: -20.526
flat angles P-C4'-P energy: -14.561
tors. eta vs tors. theta energy: -15.085
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: 8, replica: 3
=====================================
Write number: 285
Temperature: 1.350000
Total energy: -203.355337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.355337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.948771 (E_RNA)
where:
Base-Base interactions energy: -143.912
where: short stacking energy: -40.626
Base-Backbone interact. energy: -1.479
local terms energy: -65.558166
where:
bonds (distance) C4'-P energy: -15.893
bonds (distance) P-C4' energy: -17.148
flat angles C4'-P-C4' energy: -19.921
flat angles P-C4'-P energy: -4.230
tors. eta vs tors. theta energy: -8.366
Dist. restrs. and SS energy: 7.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -334.703822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.703822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.745030 (E_RNA)
where:
Base-Base interactions energy: -239.090
where: short stacking energy: -102.390
Base-Backbone interact. energy: -0.311
local terms energy: -95.343513
where:
bonds (distance) C4'-P energy: -20.039
bonds (distance) P-C4' energy: -17.136
flat angles C4'-P-C4' energy: -21.130
flat angles P-C4'-P energy: -13.004
tors. eta vs tors. theta energy: -24.035
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: 286
Temperature: 0.964286
Total energy: -342.165114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.165114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.205120 (E_RNA)
where:
Base-Base interactions energy: -248.186
where: short stacking energy: -97.601
Base-Backbone interact. energy: -0.567
local terms energy: -93.451721
where:
bonds (distance) C4'-P energy: -19.633
bonds (distance) P-C4' energy: -16.976
flat angles C4'-P-C4' energy: -17.631
flat angles P-C4'-P energy: -15.776
tors. eta vs tors. theta energy: -23.436
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: 1
=====================================
Write number: 286
Temperature: 1.028571
Total energy: -332.766577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.766577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.798659 (E_RNA)
where:
Base-Base interactions energy: -245.659
where: short stacking energy: -99.072
Base-Backbone interact. energy: -0.359
local terms energy: -86.780513
where:
bonds (distance) C4'-P energy: -16.299
bonds (distance) P-C4' energy: -17.814
flat angles C4'-P-C4' energy: -16.078
flat angles P-C4'-P energy: -12.505
tors. eta vs tors. theta energy: -24.084
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: 4, replica: 4
=====================================
Write number: 286
Temperature: 1.092857
Total energy: -301.872377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.872377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.938260 (E_RNA)
where:
Base-Base interactions energy: -215.764
where: short stacking energy: -86.792
Base-Backbone interact. energy: -2.041
local terms energy: -84.133855
where:
bonds (distance) C4'-P energy: -13.382
bonds (distance) P-C4' energy: -20.009
flat angles C4'-P-C4' energy: -19.068
flat angles P-C4'-P energy: -13.592
tors. eta vs tors. theta energy: -18.082
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 286
Temperature: 1.157143
Total energy: -302.323445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.323445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.383315 (E_RNA)
where:
Base-Base interactions energy: -218.137
where: short stacking energy: -88.767
Base-Backbone interact. energy: 0.851
local terms energy: -85.097069
where:
bonds (distance) C4'-P energy: -20.378
bonds (distance) P-C4' energy: -20.209
flat angles C4'-P-C4' energy: -11.884
flat angles P-C4'-P energy: -16.521
tors. eta vs tors. theta energy: -16.105
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: 286
Temperature: 1.221429
Total energy: -222.061031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.061031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.896245 (E_RNA)
where:
Base-Base interactions energy: -152.232
where: short stacking energy: -59.453
Base-Backbone interact. energy: -0.415
local terms energy: -72.249065
where:
bonds (distance) C4'-P energy: -16.372
bonds (distance) P-C4' energy: -18.340
flat angles C4'-P-C4' energy: -16.473
flat angles P-C4'-P energy: -8.706
tors. eta vs tors. theta energy: -12.357
Dist. restrs. and SS energy: 2.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 286
Temperature: 1.285714
Total energy: -258.930425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.930425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.610118 (E_RNA)
where:
Base-Base interactions energy: -181.082
where: short stacking energy: -79.460
Base-Backbone interact. energy: 0.489
local terms energy: -79.017177
where:
bonds (distance) C4'-P energy: -16.800
bonds (distance) P-C4' energy: -17.256
flat angles C4'-P-C4' energy: -17.575
flat angles P-C4'-P energy: -9.245
tors. eta vs tors. theta energy: -18.141
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: 8, replica: 3
=====================================
Write number: 286
Temperature: 1.350000
Total energy: -191.603576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.603576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.090320 (E_RNA)
where:
Base-Base interactions energy: -136.720
where: short stacking energy: -58.024
Base-Backbone interact. energy: -0.239
local terms energy: -63.131047
where:
bonds (distance) C4'-P energy: -12.085
bonds (distance) P-C4' energy: -19.553
flat angles C4'-P-C4' energy: -13.561
flat angles P-C4'-P energy: -10.307
tors. eta vs tors. theta energy: -7.625
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: 1, replica: 5
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -336.526090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.526090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.608004 (E_RNA)
where:
Base-Base interactions energy: -244.306
where: short stacking energy: -95.313
Base-Backbone interact. energy: -0.268
local terms energy: -92.033731
where:
bonds (distance) C4'-P energy: -20.830
bonds (distance) P-C4' energy: -19.465
flat angles C4'-P-C4' energy: -18.704
flat angles P-C4'-P energy: -12.017
tors. eta vs tors. theta energy: -21.017
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 287
Temperature: 0.964286
Total energy: -332.277943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.277943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.333246 (E_RNA)
where:
Base-Base interactions energy: -239.765
where: short stacking energy: -90.279
Base-Backbone interact. energy: -0.117
local terms energy: -92.452088
where:
bonds (distance) C4'-P energy: -18.404
bonds (distance) P-C4' energy: -17.807
flat angles C4'-P-C4' energy: -17.905
flat angles P-C4'-P energy: -14.197
tors. eta vs tors. theta energy: -24.139
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: 287
Temperature: 1.028571
Total energy: -314.619636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.619636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.936414 (E_RNA)
where:
Base-Base interactions energy: -226.532
where: short stacking energy: -87.709
Base-Backbone interact. energy: -0.451
local terms energy: -87.953386
where:
bonds (distance) C4'-P energy: -17.094
bonds (distance) P-C4' energy: -17.601
flat angles C4'-P-C4' energy: -14.344
flat angles P-C4'-P energy: -14.235
tors. eta vs tors. theta energy: -24.680
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 287
Temperature: 1.092857
Total energy: -303.089757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.089757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.185160 (E_RNA)
where:
Base-Base interactions energy: -211.043
where: short stacking energy: -85.690
Base-Backbone interact. energy: -0.548
local terms energy: -91.595023
where:
bonds (distance) C4'-P energy: -15.907
bonds (distance) P-C4' energy: -17.275
flat angles C4'-P-C4' energy: -18.311
flat angles P-C4'-P energy: -13.209
tors. eta vs tors. theta energy: -26.892
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: 8
=====================================
Write number: 287
Temperature: 1.157143
Total energy: -288.599316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.599316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.018689 (E_RNA)
where:
Base-Base interactions energy: -205.716
where: short stacking energy: -81.512
Base-Backbone interact. energy: -0.120
local terms energy: -83.182490
where:
bonds (distance) C4'-P energy: -14.242
bonds (distance) P-C4' energy: -17.394
flat angles C4'-P-C4' energy: -19.285
flat angles P-C4'-P energy: -12.714
tors. eta vs tors. theta energy: -19.548
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: 6, replica: 6
=====================================
Write number: 287
Temperature: 1.221429
Total energy: -270.414058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.414058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.545900 (E_RNA)
where:
Base-Base interactions energy: -187.892
where: short stacking energy: -68.065
Base-Backbone interact. energy: -0.003
local terms energy: -82.650877
where:
bonds (distance) C4'-P energy: -14.808
bonds (distance) P-C4' energy: -15.170
flat angles C4'-P-C4' energy: -19.568
flat angles P-C4'-P energy: -15.612
tors. eta vs tors. theta energy: -17.493
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: 287
Temperature: 1.285714
Total energy: -223.336226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.336226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.390993 (E_RNA)
where:
Base-Base interactions energy: -151.920
where: short stacking energy: -65.078
Base-Backbone interact. energy: 0.649
local terms energy: -78.120352
where:
bonds (distance) C4'-P energy: -14.301
bonds (distance) P-C4' energy: -13.720
flat angles C4'-P-C4' energy: -21.594
flat angles P-C4'-P energy: -14.693
tors. eta vs tors. theta energy: -13.812
Dist. restrs. and SS energy: 6.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 287
Temperature: 1.350000
Total energy: -194.044884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.044884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.693733 (E_RNA)
where:
Base-Base interactions energy: -130.351
where: short stacking energy: -49.577
Base-Backbone interact. energy: -1.479
local terms energy: -66.863824
where:
bonds (distance) C4'-P energy: -19.049
bonds (distance) P-C4' energy: -13.839
flat angles C4'-P-C4' energy: -14.958
flat angles P-C4'-P energy: -9.972
tors. eta vs tors. theta energy: -9.046
Dist. restrs. and SS energy: 4.649 (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: 7
=====================================
Write number: 288
Temperature: 0.900000
Total energy: -334.991335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.991335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.997743 (E_RNA)
where:
Base-Base interactions energy: -243.173
where: short stacking energy: -98.075
Base-Backbone interact. energy: -0.390
local terms energy: -91.435223
where:
bonds (distance) C4'-P energy: -18.079
bonds (distance) P-C4' energy: -18.376
flat angles C4'-P-C4' energy: -21.055
flat angles P-C4'-P energy: -9.577
tors. eta vs tors. theta energy: -24.349
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: 288
Temperature: 0.964286
Total energy: -331.873454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.873454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.107324 (E_RNA)
where:
Base-Base interactions energy: -237.788
where: short stacking energy: -99.080
Base-Backbone interact. energy: -0.871
local terms energy: -93.448248
where:
bonds (distance) C4'-P energy: -18.871
bonds (distance) P-C4' energy: -19.977
flat angles C4'-P-C4' energy: -19.774
flat angles P-C4'-P energy: -13.311
tors. eta vs tors. theta energy: -21.515
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 288
Temperature: 1.028571
Total energy: -318.139259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.139259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.209441 (E_RNA)
where:
Base-Base interactions energy: -224.434
where: short stacking energy: -88.808
Base-Backbone interact. energy: -1.190
local terms energy: -92.585396
where:
bonds (distance) C4'-P energy: -16.800
bonds (distance) P-C4' energy: -18.088
flat angles C4'-P-C4' energy: -16.756
flat angles P-C4'-P energy: -14.800
tors. eta vs tors. theta energy: -26.141
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 288
Temperature: 1.092857
Total energy: -305.963083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.963083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.036703 (E_RNA)
where:
Base-Base interactions energy: -225.067
where: short stacking energy: -89.768
Base-Backbone interact. energy: -1.099
local terms energy: -79.870690
where:
bonds (distance) C4'-P energy: -12.563
bonds (distance) P-C4' energy: -19.468
flat angles C4'-P-C4' energy: -21.085
flat angles P-C4'-P energy: -7.565
tors. eta vs tors. theta energy: -19.189
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: 8
=====================================
Write number: 288
Temperature: 1.157143
Total energy: -297.649603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.649603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.054322 (E_RNA)
where:
Base-Base interactions energy: -207.665
where: short stacking energy: -83.983
Base-Backbone interact. energy: -0.159
local terms energy: -90.230760
where:
bonds (distance) C4'-P energy: -13.182
bonds (distance) P-C4' energy: -19.772
flat angles C4'-P-C4' energy: -22.821
flat angles P-C4'-P energy: -13.271
tors. eta vs tors. theta energy: -21.185
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 288
Temperature: 1.221429
Total energy: -253.118293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.118293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.324728 (E_RNA)
where:
Base-Base interactions energy: -175.733
where: short stacking energy: -68.021
Base-Backbone interact. energy: -0.612
local terms energy: -76.979540
where:
bonds (distance) C4'-P energy: -21.504
bonds (distance) P-C4' energy: -13.809
flat angles C4'-P-C4' energy: -16.420
flat angles P-C4'-P energy: -8.092
tors. eta vs tors. theta energy: -17.155
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: 7, replica: 3
=====================================
Write number: 288
Temperature: 1.285714
Total energy: -218.756315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.756315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.931356 (E_RNA)
where:
Base-Base interactions energy: -152.648
where: short stacking energy: -55.794
Base-Backbone interact. energy: -0.451
local terms energy: -67.832448
where:
bonds (distance) C4'-P energy: -17.148
bonds (distance) P-C4' energy: -16.191
flat angles C4'-P-C4' energy: -17.462
flat angles P-C4'-P energy: -9.207
tors. eta vs tors. theta energy: -7.824
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: 8, replica: 2
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -203.199169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.199169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.177784 (E_RNA)
where:
Base-Base interactions energy: -144.133
where: short stacking energy: -65.192
Base-Backbone interact. energy: -1.010
local terms energy: -68.034331
where:
bonds (distance) C4'-P energy: -19.372
bonds (distance) P-C4' energy: -19.455
flat angles C4'-P-C4' energy: -6.664
flat angles P-C4'-P energy: -8.810
tors. eta vs tors. theta energy: -13.734
Dist. restrs. and SS energy: 9.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 289
Temperature: 0.900000
Total energy: -339.051492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.051492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.169321 (E_RNA)
where:
Base-Base interactions energy: -248.036
where: short stacking energy: -98.421
Base-Backbone interact. energy: -1.000
local terms energy: -90.134217
where:
bonds (distance) C4'-P energy: -21.028
bonds (distance) P-C4' energy: -11.870
flat angles C4'-P-C4' energy: -22.641
flat angles P-C4'-P energy: -10.753
tors. eta vs tors. theta energy: -23.842
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: 289
Temperature: 0.964286
Total energy: -333.775552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.775552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.846566 (E_RNA)
where:
Base-Base interactions energy: -242.635
where: short stacking energy: -101.050
Base-Backbone interact. energy: -0.200
local terms energy: -91.011107
where:
bonds (distance) C4'-P energy: -16.565
bonds (distance) P-C4' energy: -16.858
flat angles C4'-P-C4' energy: -20.828
flat angles P-C4'-P energy: -12.870
tors. eta vs tors. theta energy: -23.890
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: 289
Temperature: 1.028571
Total energy: -315.778802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.778802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.031709 (E_RNA)
where:
Base-Base interactions energy: -221.888
where: short stacking energy: -93.758
Base-Backbone interact. energy: -0.455
local terms energy: -93.688684
where:
bonds (distance) C4'-P energy: -19.906
bonds (distance) P-C4' energy: -16.561
flat angles C4'-P-C4' energy: -17.216
flat angles P-C4'-P energy: -13.446
tors. eta vs tors. theta energy: -26.560
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 289
Temperature: 1.092857
Total energy: -297.460959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.460959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.659785 (E_RNA)
where:
Base-Base interactions energy: -210.584
where: short stacking energy: -83.426
Base-Backbone interact. energy: -0.232
local terms energy: -86.843789
where:
bonds (distance) C4'-P energy: -18.029
bonds (distance) P-C4' energy: -19.309
flat angles C4'-P-C4' energy: -14.771
flat angles P-C4'-P energy: -13.874
tors. eta vs tors. theta energy: -20.862
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: 1
=====================================
Write number: 289
Temperature: 1.157143
Total energy: -318.593571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.593571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.865471 (E_RNA)
where:
Base-Base interactions energy: -226.994
where: short stacking energy: -80.189
Base-Backbone interact. energy: -1.467
local terms energy: -90.404374
where:
bonds (distance) C4'-P energy: -17.325
bonds (distance) P-C4' energy: -22.385
flat angles C4'-P-C4' energy: -21.424
flat angles P-C4'-P energy: -11.882
tors. eta vs tors. theta energy: -17.389
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: 3
=====================================
Write number: 289
Temperature: 1.221429
Total energy: -227.189664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.189664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.495818 (E_RNA)
where:
Base-Base interactions energy: -160.695
where: short stacking energy: -60.561
Base-Backbone interact. energy: -0.280
local terms energy: -70.520847
where:
bonds (distance) C4'-P energy: -13.979
bonds (distance) P-C4' energy: -15.667
flat angles C4'-P-C4' energy: -19.441
flat angles P-C4'-P energy: -11.974
tors. eta vs tors. theta energy: -9.460
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: 6
=====================================
Write number: 289
Temperature: 1.285714
Total energy: -260.684397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.684397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.950489 (E_RNA)
where:
Base-Base interactions energy: -183.245
where: short stacking energy: -73.777
Base-Backbone interact. energy: -0.409
local terms energy: -77.296709
where:
bonds (distance) C4'-P energy: -21.596
bonds (distance) P-C4' energy: -18.791
flat angles C4'-P-C4' energy: -12.748
flat angles P-C4'-P energy: -9.628
tors. eta vs tors. theta energy: -14.533
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: 2
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -211.683764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.683764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.201876 (E_RNA)
where:
Base-Base interactions energy: -149.193
where: short stacking energy: -50.971
Base-Backbone interact. energy: -0.301
local terms energy: -64.707952
where:
bonds (distance) C4'-P energy: -11.241
bonds (distance) P-C4' energy: -18.942
flat angles C4'-P-C4' energy: -12.593
flat angles P-C4'-P energy: -9.735
tors. eta vs tors. theta energy: -12.196
Dist. restrs. and SS energy: 2.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -336.529678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.529678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.538114 (E_RNA)
where:
Base-Base interactions energy: -249.215
where: short stacking energy: -97.117
Base-Backbone interact. energy: 0.203
local terms energy: -87.526149
where:
bonds (distance) C4'-P energy: -15.004
bonds (distance) P-C4' energy: -20.491
flat angles C4'-P-C4' energy: -18.157
flat angles P-C4'-P energy: -12.372
tors. eta vs tors. theta energy: -21.502
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: 290
Temperature: 0.964286
Total energy: -330.829054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.829054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.916314 (E_RNA)
where:
Base-Base interactions energy: -243.581
where: short stacking energy: -95.630
Base-Backbone interact. energy: 0.133
local terms energy: -87.468139
where:
bonds (distance) C4'-P energy: -16.657
bonds (distance) P-C4' energy: -21.529
flat angles C4'-P-C4' energy: -16.016
flat angles P-C4'-P energy: -10.995
tors. eta vs tors. theta energy: -22.270
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: 290
Temperature: 1.028571
Total energy: -322.055566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.055566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.131241 (E_RNA)
where:
Base-Base interactions energy: -234.951
where: short stacking energy: -89.466
Base-Backbone interact. energy: -0.826
local terms energy: -86.354398
where:
bonds (distance) C4'-P energy: -16.685
bonds (distance) P-C4' energy: -15.141
flat angles C4'-P-C4' energy: -20.612
flat angles P-C4'-P energy: -11.522
tors. eta vs tors. theta energy: -22.395
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: 8
=====================================
Write number: 290
Temperature: 1.092857
Total energy: -303.240065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.240065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.342056 (E_RNA)
where:
Base-Base interactions energy: -221.599
where: short stacking energy: -83.191
Base-Backbone interact. energy: -0.309
local terms energy: -81.434024
where:
bonds (distance) C4'-P energy: -12.848
bonds (distance) P-C4' energy: -20.815
flat angles C4'-P-C4' energy: -16.885
flat angles P-C4'-P energy: -10.330
tors. eta vs tors. theta energy: -20.554
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: 5, replica: 1
=====================================
Write number: 290
Temperature: 1.157143
Total energy: -316.732115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.732115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.793388 (E_RNA)
where:
Base-Base interactions energy: -227.896
where: short stacking energy: -87.386
Base-Backbone interact. energy: 4.104
local terms energy: -93.001644
where:
bonds (distance) C4'-P energy: -15.298
bonds (distance) P-C4' energy: -17.335
flat angles C4'-P-C4' energy: -22.769
flat angles P-C4'-P energy: -13.789
tors. eta vs tors. theta energy: -23.810
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: 3
=====================================
Write number: 290
Temperature: 1.221429
Total energy: -228.333708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.333708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.086857 (E_RNA)
where:
Base-Base interactions energy: -156.770
where: short stacking energy: -60.154
Base-Backbone interact. energy: -2.388
local terms energy: -71.929037
where:
bonds (distance) C4'-P energy: -9.670
bonds (distance) P-C4' energy: -19.454
flat angles C4'-P-C4' energy: -18.211
flat angles P-C4'-P energy: -11.023
tors. eta vs tors. theta energy: -13.571
Dist. restrs. and SS energy: 2.753 (S_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: 290
Temperature: 1.285714
Total energy: -270.374632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.374632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.397332 (E_RNA)
where:
Base-Base interactions energy: -182.960
where: short stacking energy: -73.904
Base-Backbone interact. energy: 0.366
local terms energy: -87.803555
where:
bonds (distance) C4'-P energy: -18.860
bonds (distance) P-C4' energy: -17.426
flat angles C4'-P-C4' energy: -19.638
flat angles P-C4'-P energy: -10.634
tors. eta vs tors. theta energy: -21.245
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: 2
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -193.501642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.501642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.185151 (E_RNA)
where:
Base-Base interactions energy: -130.360
where: short stacking energy: -51.939
Base-Backbone interact. energy: -1.353
local terms energy: -66.472196
where:
bonds (distance) C4'-P energy: -14.328
bonds (distance) P-C4' energy: -15.390
flat angles C4'-P-C4' energy: -21.317
flat angles P-C4'-P energy: -7.024
tors. eta vs tors. theta energy: -8.413
Dist. restrs. and SS energy: 4.684 (S_DIST_RNA)
chem. 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: -333.437161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.437161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.539467 (E_RNA)
where:
Base-Base interactions energy: -240.773
where: short stacking energy: -96.100
Base-Backbone interact. energy: -0.162
local terms energy: -92.604380
where:
bonds (distance) C4'-P energy: -15.651
bonds (distance) P-C4' energy: -20.746
flat angles C4'-P-C4' energy: -20.599
flat angles P-C4'-P energy: -14.787
tors. eta vs tors. theta energy: -20.823
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: 291
Temperature: 0.964286
Total energy: -329.026162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.026162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.149956 (E_RNA)
where:
Base-Base interactions energy: -228.797
where: short stacking energy: -96.803
Base-Backbone interact. energy: -0.515
local terms energy: -99.837438
where:
bonds (distance) C4'-P energy: -20.967
bonds (distance) P-C4' energy: -18.480
flat angles C4'-P-C4' energy: -22.401
flat angles P-C4'-P energy: -14.904
tors. eta vs tors. theta energy: -23.086
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: 4
=====================================
Write number: 291
Temperature: 1.028571
Total energy: -316.207153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.207153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.209214 (E_RNA)
where:
Base-Base interactions energy: -223.755
where: short stacking energy: -93.821
Base-Backbone interact. energy: -0.296
local terms energy: -92.157727
where:
bonds (distance) C4'-P energy: -18.980
bonds (distance) P-C4' energy: -18.339
flat angles C4'-P-C4' energy: -20.500
flat angles P-C4'-P energy: -10.358
tors. eta vs tors. theta energy: -23.980
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: 8
=====================================
Write number: 291
Temperature: 1.092857
Total energy: -299.138313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.138313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.563375 (E_RNA)
where:
Base-Base interactions energy: -211.709
where: short stacking energy: -85.033
Base-Backbone interact. energy: -0.297
local terms energy: -87.557643
where:
bonds (distance) C4'-P energy: -17.889
bonds (distance) P-C4' energy: -18.699
flat angles C4'-P-C4' energy: -16.298
flat angles P-C4'-P energy: -13.039
tors. eta vs tors. theta energy: -21.634
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: 5, replica: 1
=====================================
Write number: 291
Temperature: 1.157143
Total energy: -312.284176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.284176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.487286 (E_RNA)
where:
Base-Base interactions energy: -225.607
where: short stacking energy: -84.949
Base-Backbone interact. energy: -0.691
local terms energy: -86.189496
where:
bonds (distance) C4'-P energy: -17.785
bonds (distance) P-C4' energy: -18.113
flat angles C4'-P-C4' energy: -18.297
flat angles P-C4'-P energy: -11.899
tors. eta vs tors. theta energy: -20.097
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: 6
=====================================
Write number: 291
Temperature: 1.221429
Total energy: -279.604576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.604576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.033544 (E_RNA)
where:
Base-Base interactions energy: -190.100
where: short stacking energy: -79.560
Base-Backbone interact. energy: 0.795
local terms energy: -90.728281
where:
bonds (distance) C4'-P energy: -18.118
bonds (distance) P-C4' energy: -21.372
flat angles C4'-P-C4' energy: -15.950
flat angles P-C4'-P energy: -13.496
tors. eta vs tors. theta energy: -21.791
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. 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: -217.146181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.146181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.502305 (E_RNA)
where:
Base-Base interactions energy: -145.180
where: short stacking energy: -58.289
Base-Backbone interact. energy: -0.364
local terms energy: -72.958898
where:
bonds (distance) C4'-P energy: -16.784
bonds (distance) P-C4' energy: -16.716
flat angles C4'-P-C4' energy: -18.578
flat angles P-C4'-P energy: -9.480
tors. eta vs tors. theta energy: -11.400
Dist. restrs. and SS energy: 1.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -208.546843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.546843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.782927 (E_RNA)
where:
Base-Base interactions energy: -150.086
where: short stacking energy: -54.500
Base-Backbone interact. energy: -0.375
local terms energy: -66.322487
where:
bonds (distance) C4'-P energy: -11.204
bonds (distance) P-C4' energy: -19.371
flat angles C4'-P-C4' energy: -17.110
flat angles P-C4'-P energy: -5.557
tors. eta vs tors. theta energy: -13.080
Dist. restrs. and SS energy: 8.236 (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: 292
Temperature: 0.900000
Total energy: -346.236365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.236365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.303840 (E_RNA)
where:
Base-Base interactions energy: -244.595
where: short stacking energy: -100.367
Base-Backbone interact. energy: 1.057
local terms energy: -102.765623
where:
bonds (distance) C4'-P energy: -17.543
bonds (distance) P-C4' energy: -23.539
flat angles C4'-P-C4' energy: -20.368
flat angles P-C4'-P energy: -17.044
tors. eta vs tors. theta energy: -24.272
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 292
Temperature: 0.964286
Total energy: -325.224891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.224891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.317507 (E_RNA)
where:
Base-Base interactions energy: -230.852
where: short stacking energy: -94.115
Base-Backbone interact. energy: -0.820
local terms energy: -93.646294
where:
bonds (distance) C4'-P energy: -15.972
bonds (distance) P-C4' energy: -19.784
flat angles C4'-P-C4' energy: -20.589
flat angles P-C4'-P energy: -13.778
tors. eta vs tors. theta energy: -23.523
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: 292
Temperature: 1.028571
Total energy: -331.071429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.071429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.267061 (E_RNA)
where:
Base-Base interactions energy: -235.157
where: short stacking energy: -99.201
Base-Backbone interact. energy: -1.145
local terms energy: -94.964971
where:
bonds (distance) C4'-P energy: -18.602
bonds (distance) P-C4' energy: -16.614
flat angles C4'-P-C4' energy: -21.814
flat angles P-C4'-P energy: -12.248
tors. eta vs tors. theta energy: -25.686
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: 8
=====================================
Write number: 292
Temperature: 1.092857
Total energy: -311.974757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.974757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.069999 (E_RNA)
where:
Base-Base interactions energy: -218.437
where: short stacking energy: -84.074
Base-Backbone interact. energy: 0.214
local terms energy: -93.846701
where:
bonds (distance) C4'-P energy: -21.310
bonds (distance) P-C4' energy: -17.023
flat angles C4'-P-C4' energy: -22.418
flat angles P-C4'-P energy: -10.562
tors. eta vs tors. theta energy: -22.534
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: 292
Temperature: 1.157143
Total energy: -333.698863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.698863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.781697 (E_RNA)
where:
Base-Base interactions energy: -241.086
where: short stacking energy: -94.255
Base-Backbone interact. energy: -0.374
local terms energy: -92.322003
where:
bonds (distance) C4'-P energy: -15.324
bonds (distance) P-C4' energy: -21.425
flat angles C4'-P-C4' energy: -21.814
flat angles P-C4'-P energy: -14.529
tors. eta vs tors. theta energy: -19.229
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: 6
=====================================
Write number: 292
Temperature: 1.221429
Total energy: -273.583154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.583154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.587327 (E_RNA)
where:
Base-Base interactions energy: -184.097
where: short stacking energy: -75.329
Base-Backbone interact. energy: -0.636
local terms energy: -88.854062
where:
bonds (distance) C4'-P energy: -18.059
bonds (distance) P-C4' energy: -15.059
flat angles C4'-P-C4' energy: -21.149
flat angles P-C4'-P energy: -14.822
tors. eta vs tors. theta energy: -19.766
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: 7, replica: 2
=====================================
Write number: 292
Temperature: 1.285714
Total energy: -216.619419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.619419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.321721 (E_RNA)
where:
Base-Base interactions energy: -152.892
where: short stacking energy: -61.715
Base-Backbone interact. energy: -1.188
local terms energy: -66.240885
where:
bonds (distance) C4'-P energy: -13.580
bonds (distance) P-C4' energy: -13.667
flat angles C4'-P-C4' energy: -14.520
flat angles P-C4'-P energy: -8.412
tors. eta vs tors. theta energy: -16.062
Dist. restrs. and SS energy: 3.702 (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: 292
Temperature: 1.350000
Total energy: -188.801106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.801106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.762417 (E_RNA)
where:
Base-Base interactions energy: -131.507
where: short stacking energy: -52.094
Base-Backbone interact. energy: 1.701
local terms energy: -60.956125
where:
bonds (distance) C4'-P energy: -6.631
bonds (distance) P-C4' energy: -5.030
flat angles C4'-P-C4' energy: -20.531
flat angles P-C4'-P energy: -13.615
tors. eta vs tors. theta energy: -15.149
Dist. restrs. and SS energy: 1.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 293
Temperature: 0.900000
Total energy: -348.179107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.179107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.232862 (E_RNA)
where:
Base-Base interactions energy: -249.110
where: short stacking energy: -103.302
Base-Backbone interact. energy: -0.664
local terms energy: -98.458608
where:
bonds (distance) C4'-P energy: -18.094
bonds (distance) P-C4' energy: -18.421
flat angles C4'-P-C4' energy: -19.888
flat angles P-C4'-P energy: -17.163
tors. eta vs tors. theta energy: -24.893
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: 5
=====================================
Write number: 293
Temperature: 0.964286
Total energy: -328.969647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.969647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.089536 (E_RNA)
where:
Base-Base interactions energy: -232.488
where: short stacking energy: -96.070
Base-Backbone interact. energy: 0.431
local terms energy: -97.032490
where:
bonds (distance) C4'-P energy: -15.012
bonds (distance) P-C4' energy: -22.471
flat angles C4'-P-C4' energy: -19.165
flat angles P-C4'-P energy: -14.446
tors. eta vs tors. theta energy: -25.939
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: 4
=====================================
Write number: 293
Temperature: 1.028571
Total energy: -322.538042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.538042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.651686 (E_RNA)
where:
Base-Base interactions energy: -227.162
where: short stacking energy: -91.734
Base-Backbone interact. energy: -0.376
local terms energy: -95.114071
where:
bonds (distance) C4'-P energy: -17.442
bonds (distance) P-C4' energy: -19.243
flat angles C4'-P-C4' energy: -20.264
flat angles P-C4'-P energy: -13.133
tors. eta vs tors. theta energy: -25.032
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: 293
Temperature: 1.092857
Total energy: -318.493050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.493050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.667304 (E_RNA)
where:
Base-Base interactions energy: -222.633
where: short stacking energy: -96.367
Base-Backbone interact. energy: -0.835
local terms energy: -95.199587
where:
bonds (distance) C4'-P energy: -20.390
bonds (distance) P-C4' energy: -18.850
flat angles C4'-P-C4' energy: -18.820
flat angles P-C4'-P energy: -15.151
tors. eta vs tors. theta energy: -21.988
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: 1
=====================================
Write number: 293
Temperature: 1.157143
Total energy: -305.263745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.263745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.551666 (E_RNA)
where:
Base-Base interactions energy: -224.170
where: short stacking energy: -86.702
Base-Backbone interact. energy: 0.284
local terms energy: -81.665533
where:
bonds (distance) C4'-P energy: -16.892
bonds (distance) P-C4' energy: -19.526
flat angles C4'-P-C4' energy: -16.259
flat angles P-C4'-P energy: -12.261
tors. eta vs tors. theta energy: -16.728
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: 6
=====================================
Write number: 293
Temperature: 1.221429
Total energy: -266.369099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.369099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.413766 (E_RNA)
where:
Base-Base interactions energy: -178.944
where: short stacking energy: -72.734
Base-Backbone interact. energy: -0.166
local terms energy: -87.303062
where:
bonds (distance) C4'-P energy: -19.880
bonds (distance) P-C4' energy: -17.154
flat angles C4'-P-C4' energy: -18.859
flat angles P-C4'-P energy: -12.830
tors. eta vs tors. theta energy: -18.580
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: 293
Temperature: 1.285714
Total energy: -217.536933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.536933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.435680 (E_RNA)
where:
Base-Base interactions energy: -149.265
where: short stacking energy: -69.858
Base-Backbone interact. energy: -0.138
local terms energy: -78.033556
where:
bonds (distance) C4'-P energy: -15.416
bonds (distance) P-C4' energy: -15.599
flat angles C4'-P-C4' energy: -18.533
flat angles P-C4'-P energy: -11.613
tors. eta vs tors. theta energy: -16.873
Dist. restrs. and SS energy: 9.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -192.081367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.081367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.431053 (E_RNA)
where:
Base-Base interactions energy: -148.097
where: short stacking energy: -59.638
Base-Backbone interact. energy: -0.957
local terms energy: -45.376698
where:
bonds (distance) C4'-P energy: -16.664
bonds (distance) P-C4' energy: -13.480
flat angles C4'-P-C4' energy: -4.300
flat angles P-C4'-P energy: -2.060
tors. eta vs tors. theta energy: -8.874
Dist. restrs. and SS energy: 2.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 294
Temperature: 0.900000
Total energy: -350.148493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.148493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.408302 (E_RNA)
where:
Base-Base interactions energy: -252.574
where: short stacking energy: -106.683
Base-Backbone interact. energy: -1.024
local terms energy: -96.809383
where:
bonds (distance) C4'-P energy: -17.029
bonds (distance) P-C4' energy: -17.686
flat angles C4'-P-C4' energy: -21.345
flat angles P-C4'-P energy: -14.225
tors. eta vs tors. theta energy: -26.525
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: 294
Temperature: 0.964286
Total energy: -338.981231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.981231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.029893 (E_RNA)
where:
Base-Base interactions energy: -237.639
where: short stacking energy: -102.248
Base-Backbone interact. energy: -0.453
local terms energy: -100.937666
where:
bonds (distance) C4'-P energy: -19.964
bonds (distance) P-C4' energy: -17.205
flat angles C4'-P-C4' energy: -22.408
flat angles P-C4'-P energy: -16.123
tors. eta vs tors. theta energy: -25.237
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: 294
Temperature: 1.028571
Total energy: -323.706821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.706821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.009296 (E_RNA)
where:
Base-Base interactions energy: -225.971
where: short stacking energy: -95.002
Base-Backbone interact. energy: -0.427
local terms energy: -97.611560
where:
bonds (distance) C4'-P energy: -15.978
bonds (distance) P-C4' energy: -21.164
flat angles C4'-P-C4' energy: -20.494
flat angles P-C4'-P energy: -14.453
tors. eta vs tors. theta energy: -25.523
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 294
Temperature: 1.092857
Total energy: -309.555946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.555946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.594864 (E_RNA)
where:
Base-Base interactions energy: -221.946
where: short stacking energy: -82.557
Base-Backbone interact. energy: -0.231
local terms energy: -87.418458
where:
bonds (distance) C4'-P energy: -19.170
bonds (distance) P-C4' energy: -15.768
flat angles C4'-P-C4' energy: -18.885
flat angles P-C4'-P energy: -14.998
tors. eta vs tors. theta energy: -18.597
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 294
Temperature: 1.157143
Total energy: -298.868804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.868804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.938148 (E_RNA)
where:
Base-Base interactions energy: -217.648
where: short stacking energy: -77.935
Base-Backbone interact. energy: 0.346
local terms energy: -81.636708
where:
bonds (distance) C4'-P energy: -16.739
bonds (distance) P-C4' energy: -17.536
flat angles C4'-P-C4' energy: -13.330
flat angles P-C4'-P energy: -15.745
tors. eta vs tors. theta energy: -18.287
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: 6
=====================================
Write number: 294
Temperature: 1.221429
Total energy: -277.558320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.558320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.713572 (E_RNA)
where:
Base-Base interactions energy: -196.432
where: short stacking energy: -80.259
Base-Backbone interact. energy: -0.122
local terms energy: -81.159724
where:
bonds (distance) C4'-P energy: -17.401
bonds (distance) P-C4' energy: -15.662
flat angles C4'-P-C4' energy: -15.659
flat angles P-C4'-P energy: -10.053
tors. eta vs tors. theta energy: -22.385
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: 7, replica: 2
=====================================
Write number: 294
Temperature: 1.285714
Total energy: -217.106347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.106347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.625756 (E_RNA)
where:
Base-Base interactions energy: -144.746
where: short stacking energy: -56.440
Base-Backbone interact. energy: -1.035
local terms energy: -77.845212
where:
bonds (distance) C4'-P energy: -20.105
bonds (distance) P-C4' energy: -10.825
flat angles C4'-P-C4' energy: -14.809
flat angles P-C4'-P energy: -13.060
tors. eta vs tors. theta energy: -19.047
Dist. restrs. and SS energy: 6.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -205.168168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.168168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.551726 (E_RNA)
where:
Base-Base interactions energy: -139.884
where: short stacking energy: -48.492
Base-Backbone interact. energy: -0.694
local terms energy: -66.973321
where:
bonds (distance) C4'-P energy: -18.878
bonds (distance) P-C4' energy: -13.745
flat angles C4'-P-C4' energy: -18.174
flat angles P-C4'-P energy: -9.240
tors. eta vs tors. theta energy: -6.937
Dist. restrs. and SS energy: 2.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -338.924275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.924275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.924275 (E_RNA)
where:
Base-Base interactions energy: -239.929
where: short stacking energy: -95.553
Base-Backbone interact. energy: -0.671
local terms energy: -98.323899
where:
bonds (distance) C4'-P energy: -18.592
bonds (distance) P-C4' energy: -19.676
flat angles C4'-P-C4' energy: -22.637
flat angles P-C4'-P energy: -12.606
tors. eta vs tors. theta energy: -24.813
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: 295
Temperature: 0.964286
Total energy: -327.354840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.354840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.466718 (E_RNA)
where:
Base-Base interactions energy: -233.629
where: short stacking energy: -96.909
Base-Backbone interact. energy: 0.256
local terms energy: -94.093033
where:
bonds (distance) C4'-P energy: -11.330
bonds (distance) P-C4' energy: -22.187
flat angles C4'-P-C4' energy: -20.923
flat angles P-C4'-P energy: -13.144
tors. eta vs tors. theta energy: -26.509
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 295
Temperature: 1.028571
Total energy: -328.636297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.636297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.771849 (E_RNA)
where:
Base-Base interactions energy: -228.401
where: short stacking energy: -93.025
Base-Backbone interact. energy: -0.417
local terms energy: -99.954156
where:
bonds (distance) C4'-P energy: -18.990
bonds (distance) P-C4' energy: -19.190
flat angles C4'-P-C4' energy: -20.543
flat angles P-C4'-P energy: -14.957
tors. eta vs tors. theta energy: -26.275
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 295
Temperature: 1.092857
Total energy: -311.802929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.802929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.900653 (E_RNA)
where:
Base-Base interactions energy: -224.182
where: short stacking energy: -82.208
Base-Backbone interact. energy: -0.370
local terms energy: -87.347756
where:
bonds (distance) C4'-P energy: -16.222
bonds (distance) P-C4' energy: -20.024
flat angles C4'-P-C4' energy: -22.096
flat angles P-C4'-P energy: -13.945
tors. eta vs tors. theta energy: -15.061
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: 8
=====================================
Write number: 295
Temperature: 1.157143
Total energy: -304.559591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.559591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.709359 (E_RNA)
where:
Base-Base interactions energy: -216.434
where: short stacking energy: -81.644
Base-Backbone interact. energy: -0.999
local terms energy: -87.276097
where:
bonds (distance) C4'-P energy: -17.377
bonds (distance) P-C4' energy: -19.244
flat angles C4'-P-C4' energy: -19.243
flat angles P-C4'-P energy: -10.192
tors. eta vs tors. theta energy: -21.221
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: 6
=====================================
Write number: 295
Temperature: 1.221429
Total energy: -286.495375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.495375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.813874 (E_RNA)
where:
Base-Base interactions energy: -206.561
where: short stacking energy: -77.895
Base-Backbone interact. energy: -0.695
local terms energy: -79.556981
where:
bonds (distance) C4'-P energy: -19.905
bonds (distance) P-C4' energy: -18.261
flat angles C4'-P-C4' energy: -16.032
flat angles P-C4'-P energy: -5.107
tors. eta vs tors. theta energy: -20.252
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: 2
=====================================
Write number: 295
Temperature: 1.285714
Total energy: -217.968649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.968649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.572680 (E_RNA)
where:
Base-Base interactions energy: -158.946
where: short stacking energy: -61.915
Base-Backbone interact. energy: -0.301
local terms energy: -63.325081
where:
bonds (distance) C4'-P energy: -15.828
bonds (distance) P-C4' energy: -13.337
flat angles C4'-P-C4' energy: -12.394
flat angles P-C4'-P energy: -6.252
tors. eta vs tors. theta energy: -15.514
Dist. restrs. and SS energy: 4.604 (S_DIST_RNA)
chem. 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: -193.029327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.029327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.827389 (E_RNA)
where:
Base-Base interactions energy: -133.201
where: short stacking energy: -43.784
Base-Backbone interact. energy: 0.194
local terms energy: -61.820940
where:
bonds (distance) C4'-P energy: -17.452
bonds (distance) P-C4' energy: -16.645
flat angles C4'-P-C4' energy: -12.153
flat angles P-C4'-P energy: -5.934
tors. eta vs tors. theta energy: -9.637
Dist. restrs. and SS energy: 1.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -349.808688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.808688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.989677 (E_RNA)
where:
Base-Base interactions energy: -245.465
where: short stacking energy: -100.713
Base-Backbone interact. energy: -0.392
local terms energy: -104.132802
where:
bonds (distance) C4'-P energy: -19.976
bonds (distance) P-C4' energy: -23.010
flat angles C4'-P-C4' energy: -20.388
flat angles P-C4'-P energy: -14.578
tors. eta vs tors. theta energy: -26.181
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: 5
=====================================
Write number: 296
Temperature: 0.964286
Total energy: -337.781303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.781303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.900577 (E_RNA)
where:
Base-Base interactions energy: -248.180
where: short stacking energy: -100.368
Base-Backbone interact. energy: -0.610
local terms energy: -89.109963
where:
bonds (distance) C4'-P energy: -15.852
bonds (distance) P-C4' energy: -15.384
flat angles C4'-P-C4' energy: -19.742
flat angles P-C4'-P energy: -14.292
tors. eta vs tors. theta energy: -23.840
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: 4
=====================================
Write number: 296
Temperature: 1.028571
Total energy: -325.388554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.388554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.422268 (E_RNA)
where:
Base-Base interactions energy: -232.387
where: short stacking energy: -89.047
Base-Backbone interact. energy: -0.480
local terms energy: -92.555495
where:
bonds (distance) C4'-P energy: -15.705
bonds (distance) P-C4' energy: -20.573
flat angles C4'-P-C4' energy: -19.868
flat angles P-C4'-P energy: -11.521
tors. eta vs tors. theta energy: -24.890
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: 1
=====================================
Write number: 296
Temperature: 1.092857
Total energy: -305.977477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.977477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.192178 (E_RNA)
where:
Base-Base interactions energy: -221.809
where: short stacking energy: -78.162
Base-Backbone interact. energy: 0.328
local terms energy: -84.711232
where:
bonds (distance) C4'-P energy: -15.145
bonds (distance) P-C4' energy: -14.686
flat angles C4'-P-C4' energy: -19.509
flat angles P-C4'-P energy: -15.956
tors. eta vs tors. theta energy: -19.416
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: 5, replica: 6
=====================================
Write number: 296
Temperature: 1.157143
Total energy: -273.988906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.988906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.123644 (E_RNA)
where:
Base-Base interactions energy: -198.015
where: short stacking energy: -77.466
Base-Backbone interact. energy: -0.195
local terms energy: -75.913028
where:
bonds (distance) C4'-P energy: -13.876
bonds (distance) P-C4' energy: -21.860
flat angles C4'-P-C4' energy: -15.165
flat angles P-C4'-P energy: -12.950
tors. eta vs tors. theta energy: -12.063
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: 8
=====================================
Write number: 296
Temperature: 1.221429
Total energy: -297.998117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.998117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.153143 (E_RNA)
where:
Base-Base interactions energy: -210.321
where: short stacking energy: -85.575
Base-Backbone interact. energy: -0.520
local terms energy: -87.311597
where:
bonds (distance) C4'-P energy: -16.239
bonds (distance) P-C4' energy: -21.200
flat angles C4'-P-C4' energy: -16.359
flat angles P-C4'-P energy: -14.861
tors. eta vs tors. theta energy: -18.651
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: 7, replica: 2
=====================================
Write number: 296
Temperature: 1.285714
Total energy: -226.896930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.896930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.723545 (E_RNA)
where:
Base-Base interactions energy: -162.212
where: short stacking energy: -66.370
Base-Backbone interact. energy: 0.149
local terms energy: -69.660410
where:
bonds (distance) C4'-P energy: -13.359
bonds (distance) P-C4' energy: -16.979
flat angles C4'-P-C4' energy: -16.024
flat angles P-C4'-P energy: -4.777
tors. eta vs tors. theta energy: -18.522
Dist. restrs. and SS energy: 4.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -214.217314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.217314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.021072 (E_RNA)
where:
Base-Base interactions energy: -150.436
where: short stacking energy: -51.983
Base-Backbone interact. energy: -0.701
local terms energy: -64.883725
where:
bonds (distance) C4'-P energy: -12.991
bonds (distance) P-C4' energy: -18.412
flat angles C4'-P-C4' energy: -12.460
flat angles P-C4'-P energy: -9.183
tors. eta vs tors. theta energy: -11.837
Dist. restrs. and SS energy: 1.804 (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: 7
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -339.413397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.413397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.533150 (E_RNA)
where:
Base-Base interactions energy: -237.149
where: short stacking energy: -94.849
Base-Backbone interact. energy: 1.869
local terms energy: -104.253076
where:
bonds (distance) C4'-P energy: -20.023
bonds (distance) P-C4' energy: -22.511
flat angles C4'-P-C4' energy: -22.432
flat angles P-C4'-P energy: -13.390
tors. eta vs tors. theta energy: -25.897
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: 4
=====================================
Write number: 297
Temperature: 0.964286
Total energy: -313.424534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.424534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.492392 (E_RNA)
where:
Base-Base interactions energy: -225.957
where: short stacking energy: -78.819
Base-Backbone interact. energy: -0.842
local terms energy: -86.693857
where:
bonds (distance) C4'-P energy: -9.506
bonds (distance) P-C4' energy: -19.188
flat angles C4'-P-C4' energy: -21.321
flat angles P-C4'-P energy: -13.994
tors. eta vs tors. theta energy: -22.685
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: 5
=====================================
Write number: 297
Temperature: 1.028571
Total energy: -319.171504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.171504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.358677 (E_RNA)
where:
Base-Base interactions energy: -229.769
where: short stacking energy: -98.711
Base-Backbone interact. energy: -0.721
local terms energy: -88.868789
where:
bonds (distance) C4'-P energy: -20.551
bonds (distance) P-C4' energy: -14.972
flat angles C4'-P-C4' energy: -20.904
flat angles P-C4'-P energy: -9.788
tors. eta vs tors. theta energy: -22.654
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: 1
=====================================
Write number: 297
Temperature: 1.092857
Total energy: -327.855991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.855991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.248577 (E_RNA)
where:
Base-Base interactions energy: -233.531
where: short stacking energy: -83.354
Base-Backbone interact. energy: -1.271
local terms energy: -93.446706
where:
bonds (distance) C4'-P energy: -19.761
bonds (distance) P-C4' energy: -21.445
flat angles C4'-P-C4' energy: -17.665
flat angles P-C4'-P energy: -10.036
tors. eta vs tors. theta energy: -24.540
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: 6
=====================================
Write number: 297
Temperature: 1.157143
Total energy: -275.473811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.473811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.627072 (E_RNA)
where:
Base-Base interactions energy: -196.400
where: short stacking energy: -74.550
Base-Backbone interact. energy: -0.149
local terms energy: -79.077515
where:
bonds (distance) C4'-P energy: -10.714
bonds (distance) P-C4' energy: -20.293
flat angles C4'-P-C4' energy: -17.620
flat angles P-C4'-P energy: -14.086
tors. eta vs tors. theta energy: -16.364
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: 8
=====================================
Write number: 297
Temperature: 1.221429
Total energy: -298.177132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.177132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.296212 (E_RNA)
where:
Base-Base interactions energy: -223.687
where: short stacking energy: -89.653
Base-Backbone interact. energy: 0.036
local terms energy: -74.645004
where:
bonds (distance) C4'-P energy: -6.853
bonds (distance) P-C4' energy: -17.347
flat angles C4'-P-C4' energy: -18.189
flat angles P-C4'-P energy: -13.459
tors. eta vs tors. theta energy: -18.797
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: 297
Temperature: 1.285714
Total energy: -228.101655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.101655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.867050 (E_RNA)
where:
Base-Base interactions energy: -156.725
where: short stacking energy: -61.241
Base-Backbone interact. energy: -0.186
local terms energy: -71.956927
where:
bonds (distance) C4'-P energy: -14.830
bonds (distance) P-C4' energy: -14.126
flat angles C4'-P-C4' energy: -18.049
flat angles P-C4'-P energy: -11.899
tors. eta vs tors. theta energy: -13.053
Dist. restrs. and SS energy: 0.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 297
Temperature: 1.350000
Total energy: -241.586450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.586450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.628963 (E_RNA)
where:
Base-Base interactions energy: -172.652
where: short stacking energy: -71.973
Base-Backbone interact. energy: -0.156
local terms energy: -78.821235
where:
bonds (distance) C4'-P energy: -17.050
bonds (distance) P-C4' energy: -11.129
flat angles C4'-P-C4' energy: -21.367
flat angles P-C4'-P energy: -12.944
tors. eta vs tors. theta energy: -16.332
Dist. restrs. and SS energy: 10.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -330.233070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.233070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.332545 (E_RNA)
where:
Base-Base interactions energy: -233.797
where: short stacking energy: -91.894
Base-Backbone interact. energy: -0.530
local terms energy: -96.006294
where:
bonds (distance) C4'-P energy: -16.631
bonds (distance) P-C4' energy: -15.400
flat angles C4'-P-C4' energy: -22.998
flat angles P-C4'-P energy: -16.870
tors. eta vs tors. theta energy: -24.107
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: 298
Temperature: 0.964286
Total energy: -330.748978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.748978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.913337 (E_RNA)
where:
Base-Base interactions energy: -235.937
where: short stacking energy: -86.803
Base-Backbone interact. energy: -0.809
local terms energy: -94.167538
where:
bonds (distance) C4'-P energy: -19.723
bonds (distance) P-C4' energy: -20.660
flat angles C4'-P-C4' energy: -21.619
flat angles P-C4'-P energy: -10.677
tors. eta vs tors. theta energy: -21.489
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: 298
Temperature: 1.028571
Total energy: -314.073938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.073938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.192743 (E_RNA)
where:
Base-Base interactions energy: -232.118
where: short stacking energy: -94.549
Base-Backbone interact. energy: -0.323
local terms energy: -81.751118
where:
bonds (distance) C4'-P energy: -8.983
bonds (distance) P-C4' energy: -17.934
flat angles C4'-P-C4' energy: -20.524
flat angles P-C4'-P energy: -11.327
tors. eta vs tors. theta energy: -22.983
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: 1
=====================================
Write number: 298
Temperature: 1.092857
Total energy: -320.541488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.541488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.618532 (E_RNA)
where:
Base-Base interactions energy: -227.348
where: short stacking energy: -88.365
Base-Backbone interact. energy: -0.519
local terms energy: -92.750771
where:
bonds (distance) C4'-P energy: -18.480
bonds (distance) P-C4' energy: -21.042
flat angles C4'-P-C4' energy: -17.212
flat angles P-C4'-P energy: -15.229
tors. eta vs tors. theta energy: -20.788
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 298
Temperature: 1.157143
Total energy: -301.748597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.748597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.792715 (E_RNA)
where:
Base-Base interactions energy: -211.213
where: short stacking energy: -89.011
Base-Backbone interact. energy: -0.269
local terms energy: -90.311121
where:
bonds (distance) C4'-P energy: -15.848
bonds (distance) P-C4' energy: -17.808
flat angles C4'-P-C4' energy: -21.484
flat angles P-C4'-P energy: -15.889
tors. eta vs tors. theta energy: -19.282
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: 6
=====================================
Write number: 298
Temperature: 1.221429
Total energy: -276.474310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.474310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.701005 (E_RNA)
where:
Base-Base interactions energy: -200.487
where: short stacking energy: -76.293
Base-Backbone interact. energy: -0.135
local terms energy: -76.079096
where:
bonds (distance) C4'-P energy: -13.571
bonds (distance) P-C4' energy: -14.010
flat angles C4'-P-C4' energy: -19.004
flat angles P-C4'-P energy: -11.896
tors. eta vs tors. theta energy: -17.598
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: 7, replica: 2
=====================================
Write number: 298
Temperature: 1.285714
Total energy: -215.043488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.043488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.090877 (E_RNA)
where:
Base-Base interactions energy: -147.967
where: short stacking energy: -47.456
Base-Backbone interact. energy: 0.014
local terms energy: -68.138004
where:
bonds (distance) C4'-P energy: -18.955
bonds (distance) P-C4' energy: -19.638
flat angles C4'-P-C4' energy: -18.502
flat angles P-C4'-P energy: -3.052
tors. eta vs tors. theta energy: -7.991
Dist. restrs. and SS energy: 1.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 298
Temperature: 1.350000
Total energy: -226.045960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.045960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.522967 (E_RNA)
where:
Base-Base interactions energy: -158.791
where: short stacking energy: -56.373
Base-Backbone interact. energy: 0.166
local terms energy: -67.898159
where:
bonds (distance) C4'-P energy: -11.156
bonds (distance) P-C4' energy: -15.886
flat angles C4'-P-C4' energy: -18.804
flat angles P-C4'-P energy: -8.590
tors. eta vs tors. theta energy: -13.461
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -334.557584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.557584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.632258 (E_RNA)
where:
Base-Base interactions energy: -229.699
where: short stacking energy: -92.297
Base-Backbone interact. energy: -0.053
local terms energy: -104.881067
where:
bonds (distance) C4'-P energy: -20.311
bonds (distance) P-C4' energy: -20.848
flat angles C4'-P-C4' energy: -23.135
flat angles P-C4'-P energy: -14.157
tors. eta vs tors. theta energy: -26.429
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: 7
=====================================
Write number: 299
Temperature: 0.964286
Total energy: -334.731589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.731589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.800606 (E_RNA)
where:
Base-Base interactions energy: -242.251
where: short stacking energy: -95.369
Base-Backbone interact. energy: -0.967
local terms energy: -91.581998
where:
bonds (distance) C4'-P energy: -19.016
bonds (distance) P-C4' energy: -17.017
flat angles C4'-P-C4' energy: -20.123
flat angles P-C4'-P energy: -12.700
tors. eta vs tors. theta energy: -22.727
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 299
Temperature: 1.028571
Total energy: -312.305438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.305438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.374154 (E_RNA)
where:
Base-Base interactions energy: -216.639
where: short stacking energy: -81.585
Base-Backbone interact. energy: -0.367
local terms energy: -95.368222
where:
bonds (distance) C4'-P energy: -21.186
bonds (distance) P-C4' energy: -20.777
flat angles C4'-P-C4' energy: -18.225
flat angles P-C4'-P energy: -13.369
tors. eta vs tors. theta energy: -21.811
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: 1
=====================================
Write number: 299
Temperature: 1.092857
Total energy: -316.082178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.082178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.472630 (E_RNA)
where:
Base-Base interactions energy: -232.542
where: short stacking energy: -88.424
Base-Backbone interact. energy: -0.627
local terms energy: -83.303003
where:
bonds (distance) C4'-P energy: -13.266
bonds (distance) P-C4' energy: -19.354
flat angles C4'-P-C4' energy: -15.355
flat angles P-C4'-P energy: -12.885
tors. eta vs tors. theta energy: -22.443
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 299
Temperature: 1.157143
Total energy: -302.886522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.886522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.007448 (E_RNA)
where:
Base-Base interactions energy: -209.837
where: short stacking energy: -78.951
Base-Backbone interact. energy: 0.342
local terms energy: -93.513058
where:
bonds (distance) C4'-P energy: -22.064
bonds (distance) P-C4' energy: -21.106
flat angles C4'-P-C4' energy: -19.251
flat angles P-C4'-P energy: -12.393
tors. eta vs tors. theta energy: -18.699
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: 2
=====================================
Write number: 299
Temperature: 1.221429
Total energy: -235.973856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.973856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.174958 (E_RNA)
where:
Base-Base interactions energy: -159.596
where: short stacking energy: -56.864
Base-Backbone interact. energy: -1.084
local terms energy: -77.495574
where:
bonds (distance) C4'-P energy: -17.674
bonds (distance) P-C4' energy: -20.570
flat angles C4'-P-C4' energy: -16.561
flat angles P-C4'-P energy: -15.923
tors. eta vs tors. theta energy: -6.767
Dist. restrs. and SS energy: 2.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 299
Temperature: 1.285714
Total energy: -276.681485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.681485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.784361 (E_RNA)
where:
Base-Base interactions energy: -201.349
where: short stacking energy: -80.298
Base-Backbone interact. energy: -0.218
local terms energy: -75.217256
where:
bonds (distance) C4'-P energy: -10.017
bonds (distance) P-C4' energy: -20.643
flat angles C4'-P-C4' energy: -20.081
flat angles P-C4'-P energy: -10.194
tors. eta vs tors. theta energy: -14.283
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: 8, replica: 3
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -217.610386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.610386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.360790 (E_RNA)
where:
Base-Base interactions energy: -138.246
where: short stacking energy: -50.727
Base-Backbone interact. energy: -0.830
local terms energy: -79.284155
where:
bonds (distance) C4'-P energy: -19.559
bonds (distance) P-C4' energy: -16.157
flat angles C4'-P-C4' energy: -18.453
flat angles P-C4'-P energy: -13.426
tors. eta vs tors. theta energy: -11.691
Dist. restrs. and SS energy: 0.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -329.416129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.416129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.454459 (E_RNA)
where:
Base-Base interactions energy: -231.665
where: short stacking energy: -93.095
Base-Backbone interact. energy: -0.493
local terms energy: -97.296688
where:
bonds (distance) C4'-P energy: -20.590
bonds (distance) P-C4' energy: -15.441
flat angles C4'-P-C4' energy: -19.382
flat angles P-C4'-P energy: -14.841
tors. eta vs tors. theta energy: -27.043
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: 300
Temperature: 0.964286
Total energy: -341.446725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.446725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.552538 (E_RNA)
where:
Base-Base interactions energy: -240.530
where: short stacking energy: -103.432
Base-Backbone interact. energy: -1.388
local terms energy: -99.634225
where:
bonds (distance) C4'-P energy: -19.185
bonds (distance) P-C4' energy: -16.842
flat angles C4'-P-C4' energy: -21.397
flat angles P-C4'-P energy: -15.300
tors. eta vs tors. theta energy: -26.910
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: 1
=====================================
Write number: 300
Temperature: 1.028571
Total energy: -311.066649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.066649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.196615 (E_RNA)
where:
Base-Base interactions energy: -221.024
where: short stacking energy: -86.214
Base-Backbone interact. energy: -0.127
local terms energy: -90.045599
where:
bonds (distance) C4'-P energy: -15.488
bonds (distance) P-C4' energy: -19.167
flat angles C4'-P-C4' energy: -17.029
flat angles P-C4'-P energy: -13.935
tors. eta vs tors. theta energy: -24.426
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: 300
Temperature: 1.092857
Total energy: -302.648290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.648290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.887547 (E_RNA)
where:
Base-Base interactions energy: -217.478
where: short stacking energy: -87.556
Base-Backbone interact. energy: -1.177
local terms energy: -84.232640
where:
bonds (distance) C4'-P energy: -14.848
bonds (distance) P-C4' energy: -17.717
flat angles C4'-P-C4' energy: -18.845
flat angles P-C4'-P energy: -14.329
tors. eta vs tors. theta energy: -18.495
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 300
Temperature: 1.157143
Total energy: -303.581739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.581739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.013916 (E_RNA)
where:
Base-Base interactions energy: -215.815
where: short stacking energy: -86.045
Base-Backbone interact. energy: -0.838
local terms energy: -87.361302
where:
bonds (distance) C4'-P energy: -12.699
bonds (distance) P-C4' energy: -16.217
flat angles C4'-P-C4' energy: -21.691
flat angles P-C4'-P energy: -12.592
tors. eta vs tors. theta energy: -24.163
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 300
Temperature: 1.221429
Total energy: -196.435234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.435234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.097206 (E_RNA)
where:
Base-Base interactions energy: -134.262
where: short stacking energy: -53.951
Base-Backbone interact. energy: -1.625
local terms energy: -66.210463
where:
bonds (distance) C4'-P energy: -17.685
bonds (distance) P-C4' energy: -14.887
flat angles C4'-P-C4' energy: -14.561
flat angles P-C4'-P energy: -12.036
tors. eta vs tors. theta energy: -7.041
Dist. restrs. and SS energy: 5.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 300
Temperature: 1.285714
Total energy: -269.407436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.407436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.408123 (E_RNA)
where:
Base-Base interactions energy: -191.053
where: short stacking energy: -76.540
Base-Backbone interact. energy: -0.284
local terms energy: -78.071642
where:
bonds (distance) C4'-P energy: -14.119
bonds (distance) P-C4' energy: -13.866
flat angles C4'-P-C4' energy: -21.761
flat angles P-C4'-P energy: -12.893
tors. eta vs tors. theta energy: -15.433
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: 8, replica: 3
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -189.215978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.215978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.218409 (E_RNA)
where:
Base-Base interactions energy: -138.991
where: short stacking energy: -55.569
Base-Backbone interact. energy: -0.519
local terms energy: -58.709222
where:
bonds (distance) C4'-P energy: -15.617
bonds (distance) P-C4' energy: -14.726
flat angles C4'-P-C4' energy: -15.413
flat angles P-C4'-P energy: -4.058
tors. eta vs tors. theta energy: -8.896
Dist. restrs. and SS energy: 9.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 301
Temperature: 0.900000
Total energy: -338.924452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.924452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.942336 (E_RNA)
where:
Base-Base interactions energy: -246.501
where: short stacking energy: -99.979
Base-Backbone interact. energy: -0.482
local terms energy: -91.958776
where:
bonds (distance) C4'-P energy: -12.445
bonds (distance) P-C4' energy: -17.703
flat angles C4'-P-C4' energy: -21.851
flat angles P-C4'-P energy: -15.245
tors. eta vs tors. theta energy: -24.715
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: 7
=====================================
Write number: 301
Temperature: 0.964286
Total energy: -334.510669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.510669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.785130 (E_RNA)
where:
Base-Base interactions energy: -240.884
where: short stacking energy: -103.489
Base-Backbone interact. energy: -0.401
local terms energy: -93.499796
where:
bonds (distance) C4'-P energy: -13.212
bonds (distance) P-C4' energy: -21.797
flat angles C4'-P-C4' energy: -19.300
flat angles P-C4'-P energy: -15.058
tors. eta vs tors. theta energy: -24.133
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: 1
=====================================
Write number: 301
Temperature: 1.028571
Total energy: -334.018071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.018071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.121002 (E_RNA)
where:
Base-Base interactions energy: -237.678
where: short stacking energy: -98.162
Base-Backbone interact. energy: -0.136
local terms energy: -96.307210
where:
bonds (distance) C4'-P energy: -16.836
bonds (distance) P-C4' energy: -19.383
flat angles C4'-P-C4' energy: -20.597
flat angles P-C4'-P energy: -16.185
tors. eta vs tors. theta energy: -23.306
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: 8
=====================================
Write number: 301
Temperature: 1.092857
Total energy: -301.369380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.369380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.686397 (E_RNA)
where:
Base-Base interactions energy: -221.221
where: short stacking energy: -78.688
Base-Backbone interact. energy: -0.502
local terms energy: -79.963348
where:
bonds (distance) C4'-P energy: -16.954
bonds (distance) P-C4' energy: -16.034
flat angles C4'-P-C4' energy: -19.093
flat angles P-C4'-P energy: -10.386
tors. eta vs tors. theta energy: -17.495
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: 5, replica: 5
=====================================
Write number: 301
Temperature: 1.157143
Total energy: -284.243876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.243876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.893928 (E_RNA)
where:
Base-Base interactions energy: -201.731
where: short stacking energy: -78.868
Base-Backbone interact. energy: -1.156
local terms energy: -82.006244
where:
bonds (distance) C4'-P energy: -15.812
bonds (distance) P-C4' energy: -20.039
flat angles C4'-P-C4' energy: -19.957
flat angles P-C4'-P energy: -11.096
tors. eta vs tors. theta energy: -15.102
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 301
Temperature: 1.221429
Total energy: -277.313782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.313782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.842056 (E_RNA)
where:
Base-Base interactions energy: -194.239
where: short stacking energy: -80.355
Base-Backbone interact. energy: 0.114
local terms energy: -83.716778
where:
bonds (distance) C4'-P energy: -19.263
bonds (distance) P-C4' energy: -20.200
flat angles C4'-P-C4' energy: -16.487
flat angles P-C4'-P energy: -7.978
tors. eta vs tors. theta energy: -19.788
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 301
Temperature: 1.285714
Total energy: -199.457437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.457437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.032232 (E_RNA)
where:
Base-Base interactions energy: -131.880
where: short stacking energy: -54.592
Base-Backbone interact. energy: -0.653
local terms energy: -72.498699
where:
bonds (distance) C4'-P energy: -14.997
bonds (distance) P-C4' energy: -20.731
flat angles C4'-P-C4' energy: -13.215
flat angles P-C4'-P energy: -13.360
tors. eta vs tors. theta energy: -10.195
Dist. restrs. and SS energy: 5.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 301
Temperature: 1.350000
Total energy: -187.837666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.837666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.686194 (E_RNA)
where:
Base-Base interactions energy: -123.615
where: short stacking energy: -47.538
Base-Backbone interact. energy: -0.260
local terms energy: -67.810881
where:
bonds (distance) C4'-P energy: -22.345
bonds (distance) P-C4' energy: -16.626
flat angles C4'-P-C4' energy: -21.001
flat angles P-C4'-P energy: -1.452
tors. eta vs tors. theta energy: -6.387
Dist. restrs. and SS energy: 3.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -334.337230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.337230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.402153 (E_RNA)
where:
Base-Base interactions energy: -236.980
where: short stacking energy: -95.273
Base-Backbone interact. energy: -0.390
local terms energy: -97.032299
where:
bonds (distance) C4'-P energy: -20.093
bonds (distance) P-C4' energy: -19.913
flat angles C4'-P-C4' energy: -14.384
flat angles P-C4'-P energy: -16.643
tors. eta vs tors. theta energy: -25.999
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 302
Temperature: 0.964286
Total energy: -330.113729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.113729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.291487 (E_RNA)
where:
Base-Base interactions energy: -229.368
where: short stacking energy: -89.823
Base-Backbone interact. energy: -0.496
local terms energy: -100.427289
where:
bonds (distance) C4'-P energy: -16.946
bonds (distance) P-C4' energy: -21.046
flat angles C4'-P-C4' energy: -23.988
flat angles P-C4'-P energy: -15.421
tors. eta vs tors. theta energy: -23.026
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: 3, replica: 1
=====================================
Write number: 302
Temperature: 1.028571
Total energy: -314.113406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.113406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.169399 (E_RNA)
where:
Base-Base interactions energy: -226.775
where: short stacking energy: -89.353
Base-Backbone interact. energy: -0.419
local terms energy: -86.975543
where:
bonds (distance) C4'-P energy: -19.993
bonds (distance) P-C4' energy: -15.421
flat angles C4'-P-C4' energy: -19.650
flat angles P-C4'-P energy: -9.111
tors. eta vs tors. theta energy: -22.801
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 302
Temperature: 1.092857
Total energy: -311.313474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.313474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.360535 (E_RNA)
where:
Base-Base interactions energy: -220.735
where: short stacking energy: -92.574
Base-Backbone interact. energy: -0.187
local terms energy: -90.438755
where:
bonds (distance) C4'-P energy: -18.162
bonds (distance) P-C4' energy: -20.293
flat angles C4'-P-C4' energy: -17.788
flat angles P-C4'-P energy: -11.630
tors. eta vs tors. theta energy: -22.565
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: 5
=====================================
Write number: 302
Temperature: 1.157143
Total energy: -295.187288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.187288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.427693 (E_RNA)
where:
Base-Base interactions energy: -212.089
where: short stacking energy: -78.010
Base-Backbone interact. energy: -0.929
local terms energy: -82.409535
where:
bonds (distance) C4'-P energy: -18.838
bonds (distance) P-C4' energy: -13.235
flat angles C4'-P-C4' energy: -18.682
flat angles P-C4'-P energy: -12.865
tors. eta vs tors. theta energy: -18.789
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 302
Temperature: 1.221429
Total energy: -265.754644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.754644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.848598 (E_RNA)
where:
Base-Base interactions energy: -195.701
where: short stacking energy: -71.562
Base-Backbone interact. energy: -0.390
local terms energy: -69.757069
where:
bonds (distance) C4'-P energy: -12.687
bonds (distance) P-C4' energy: -12.760
flat angles C4'-P-C4' energy: -16.737
flat angles P-C4'-P energy: -10.323
tors. eta vs tors. theta energy: -17.252
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 302
Temperature: 1.285714
Total energy: -189.433759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.433759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.497908 (E_RNA)
where:
Base-Base interactions energy: -135.178
where: short stacking energy: -47.248
Base-Backbone interact. energy: 0.023
local terms energy: -64.343584
where:
bonds (distance) C4'-P energy: -13.824
bonds (distance) P-C4' energy: -18.127
flat angles C4'-P-C4' energy: -15.824
flat angles P-C4'-P energy: -5.396
tors. eta vs tors. theta energy: -11.172
Dist. restrs. and SS energy: 10.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -186.817180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.817180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.944703 (E_RNA)
where:
Base-Base interactions energy: -128.032
where: short stacking energy: -49.266
Base-Backbone interact. energy: -0.171
local terms energy: -61.741851
where:
bonds (distance) C4'-P energy: -18.932
bonds (distance) P-C4' energy: -16.953
flat angles C4'-P-C4' energy: -11.147
flat angles P-C4'-P energy: -10.682
tors. eta vs tors. theta energy: -4.027
Dist. restrs. and SS energy: 3.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 303
Temperature: 0.900000
Total energy: -332.409261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.409261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.740877 (E_RNA)
where:
Base-Base interactions energy: -240.371
where: short stacking energy: -98.147
Base-Backbone interact. energy: -0.616
local terms energy: -91.753517
where:
bonds (distance) C4'-P energy: -11.379
bonds (distance) P-C4' energy: -18.045
flat angles C4'-P-C4' energy: -22.428
flat angles P-C4'-P energy: -13.856
tors. eta vs tors. theta energy: -26.046
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 303
Temperature: 0.964286
Total energy: -330.697871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.697871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.026414 (E_RNA)
where:
Base-Base interactions energy: -236.514
where: short stacking energy: -93.723
Base-Backbone interact. energy: -0.784
local terms energy: -93.727624
where:
bonds (distance) C4'-P energy: -19.790
bonds (distance) P-C4' energy: -16.276
flat angles C4'-P-C4' energy: -20.370
flat angles P-C4'-P energy: -15.684
tors. eta vs tors. theta energy: -21.608
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 303
Temperature: 1.028571
Total energy: -327.738411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.738411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.780397 (E_RNA)
where:
Base-Base interactions energy: -237.591
where: short stacking energy: -99.198
Base-Backbone interact. energy: -1.039
local terms energy: -89.149501
where:
bonds (distance) C4'-P energy: -10.886
bonds (distance) P-C4' energy: -20.802
flat angles C4'-P-C4' energy: -16.486
flat angles P-C4'-P energy: -13.327
tors. eta vs tors. theta energy: -27.648
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: 5
=====================================
Write number: 303
Temperature: 1.092857
Total energy: -277.075700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.075700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.156593 (E_RNA)
where:
Base-Base interactions energy: -203.330
where: short stacking energy: -74.656
Base-Backbone interact. energy: -0.347
local terms energy: -73.480338
where:
bonds (distance) C4'-P energy: -15.224
bonds (distance) P-C4' energy: -19.667
flat angles C4'-P-C4' energy: -16.254
flat angles P-C4'-P energy: -10.740
tors. eta vs tors. theta energy: -11.596
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: 8
=====================================
Write number: 303
Temperature: 1.157143
Total energy: -300.682643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.682643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.874235 (E_RNA)
where:
Base-Base interactions energy: -216.485
where: short stacking energy: -76.142
Base-Backbone interact. energy: 0.592
local terms energy: -84.981183
where:
bonds (distance) C4'-P energy: -12.301
bonds (distance) P-C4' energy: -17.985
flat angles C4'-P-C4' energy: -15.996
flat angles P-C4'-P energy: -17.423
tors. eta vs tors. theta energy: -21.276
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: 6
=====================================
Write number: 303
Temperature: 1.221429
Total energy: -266.823970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.823970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.930406 (E_RNA)
where:
Base-Base interactions energy: -197.109
where: short stacking energy: -66.328
Base-Backbone interact. energy: -0.227
local terms energy: -69.594124
where:
bonds (distance) C4'-P energy: -11.987
bonds (distance) P-C4' energy: -15.303
flat angles C4'-P-C4' energy: -12.271
flat angles P-C4'-P energy: -14.329
tors. eta vs tors. theta energy: -15.704
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: 3
=====================================
Write number: 303
Temperature: 1.285714
Total energy: -208.725640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.725640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.420081 (E_RNA)
where:
Base-Base interactions energy: -150.377
where: short stacking energy: -58.694
Base-Backbone interact. energy: 0.157
local terms energy: -63.199421
where:
bonds (distance) C4'-P energy: -13.415
bonds (distance) P-C4' energy: -18.013
flat angles C4'-P-C4' energy: -16.272
flat angles P-C4'-P energy: -8.923
tors. eta vs tors. theta energy: -6.576
Dist. restrs. and SS energy: 4.694 (S_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: -214.542773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.542773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.705789 (E_RNA)
where:
Base-Base interactions energy: -149.655
where: short stacking energy: -53.959
Base-Backbone interact. energy: -0.640
local terms energy: -68.410224
where:
bonds (distance) C4'-P energy: -15.241
bonds (distance) P-C4' energy: -19.154
flat angles C4'-P-C4' energy: -20.003
flat angles P-C4'-P energy: -8.981
tors. eta vs tors. theta energy: -5.032
Dist. restrs. and SS energy: 4.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -337.819038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.819038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.819909 (E_RNA)
where:
Base-Base interactions energy: -239.404
where: short stacking energy: -94.595
Base-Backbone interact. energy: -0.466
local terms energy: -97.949965
where:
bonds (distance) C4'-P energy: -19.062
bonds (distance) P-C4' energy: -17.436
flat angles C4'-P-C4' energy: -18.749
flat angles P-C4'-P energy: -15.140
tors. eta vs tors. theta energy: -27.562
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: 1
=====================================
Write number: 304
Temperature: 0.964286
Total energy: -340.612950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.612950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.857160 (E_RNA)
where:
Base-Base interactions energy: -246.175
where: short stacking energy: -91.993
Base-Backbone interact. energy: -0.854
local terms energy: -93.827750
where:
bonds (distance) C4'-P energy: -17.895
bonds (distance) P-C4' energy: -16.913
flat angles C4'-P-C4' energy: -19.866
flat angles P-C4'-P energy: -13.246
tors. eta vs tors. theta energy: -25.908
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: 304
Temperature: 1.028571
Total energy: -326.462466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.462466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.756874 (E_RNA)
where:
Base-Base interactions energy: -230.456
where: short stacking energy: -99.224
Base-Backbone interact. energy: -0.618
local terms energy: -95.683099
where:
bonds (distance) C4'-P energy: -17.473
bonds (distance) P-C4' energy: -19.676
flat angles C4'-P-C4' energy: -21.327
flat angles P-C4'-P energy: -13.197
tors. eta vs tors. theta energy: -24.010
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 304
Temperature: 1.092857
Total energy: -311.832691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.832691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.910751 (E_RNA)
where:
Base-Base interactions energy: -221.753
where: short stacking energy: -80.015
Base-Backbone interact. energy: -0.394
local terms energy: -89.763746
where:
bonds (distance) C4'-P energy: -17.191
bonds (distance) P-C4' energy: -17.110
flat angles C4'-P-C4' energy: -18.927
flat angles P-C4'-P energy: -15.001
tors. eta vs tors. theta energy: -21.535
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 304
Temperature: 1.157143
Total energy: -286.783691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.783691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.963718 (E_RNA)
where:
Base-Base interactions energy: -210.604
where: short stacking energy: -82.451
Base-Backbone interact. energy: 1.491
local terms energy: -77.851130
where:
bonds (distance) C4'-P energy: -9.618
bonds (distance) P-C4' energy: -19.260
flat angles C4'-P-C4' energy: -19.503
flat angles P-C4'-P energy: -9.008
tors. eta vs tors. theta energy: -20.462
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: 6
=====================================
Write number: 304
Temperature: 1.221429
Total energy: -270.336247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.336247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.484182 (E_RNA)
where:
Base-Base interactions energy: -188.068
where: short stacking energy: -74.308
Base-Backbone interact. energy: -0.482
local terms energy: -81.934055
where:
bonds (distance) C4'-P energy: -15.548
bonds (distance) P-C4' energy: -18.927
flat angles C4'-P-C4' energy: -20.275
flat angles P-C4'-P energy: -9.241
tors. eta vs tors. theta energy: -17.943
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: 7, replica: 2
=====================================
Write number: 304
Temperature: 1.285714
Total energy: -187.413068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.413068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.051586 (E_RNA)
where:
Base-Base interactions energy: -128.158
where: short stacking energy: -51.714
Base-Backbone interact. energy: -1.079
local terms energy: -64.814253
where:
bonds (distance) C4'-P energy: -15.258
bonds (distance) P-C4' energy: -15.036
flat angles C4'-P-C4' energy: -18.574
flat angles P-C4'-P energy: -11.558
tors. eta vs tors. theta energy: -4.389
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: 8, replica: 3
=====================================
Write number: 304
Temperature: 1.350000
Total energy: -186.597808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.597808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.695278 (E_RNA)
where:
Base-Base interactions energy: -122.468
where: short stacking energy: -46.194
Base-Backbone interact. energy: -0.110
local terms energy: -66.117200
where:
bonds (distance) C4'-P energy: -14.553
bonds (distance) P-C4' energy: -19.703
flat angles C4'-P-C4' energy: -12.296
flat angles P-C4'-P energy: -10.630
tors. eta vs tors. theta energy: -8.935
Dist. restrs. and SS energy: 2.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -336.501584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.501584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.551002 (E_RNA)
where:
Base-Base interactions energy: -242.097
where: short stacking energy: -98.104
Base-Backbone interact. energy: 0.055
local terms energy: -94.508677
where:
bonds (distance) C4'-P energy: -18.415
bonds (distance) P-C4' energy: -18.613
flat angles C4'-P-C4' energy: -16.506
flat angles P-C4'-P energy: -14.286
tors. eta vs tors. theta energy: -26.689
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: 1
=====================================
Write number: 305
Temperature: 0.964286
Total energy: -336.525526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.525526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.525526 (E_RNA)
where:
Base-Base interactions energy: -243.654
where: short stacking energy: -90.779
Base-Backbone interact. energy: -0.252
local terms energy: -92.620040
where:
bonds (distance) C4'-P energy: -18.988
bonds (distance) P-C4' energy: -18.981
flat angles C4'-P-C4' energy: -18.514
flat angles P-C4'-P energy: -11.277
tors. eta vs tors. theta energy: -24.861
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: 305
Temperature: 1.028571
Total energy: -329.705887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.705887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.792933 (E_RNA)
where:
Base-Base interactions energy: -238.638
where: short stacking energy: -93.697
Base-Backbone interact. energy: -0.929
local terms energy: -90.226088
where:
bonds (distance) C4'-P energy: -14.320
bonds (distance) P-C4' energy: -20.383
flat angles C4'-P-C4' energy: -19.690
flat angles P-C4'-P energy: -12.013
tors. eta vs tors. theta energy: -23.820
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: 5
=====================================
Write number: 305
Temperature: 1.092857
Total energy: -308.221234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.221234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.512258 (E_RNA)
where:
Base-Base interactions energy: -215.510
where: short stacking energy: -85.353
Base-Backbone interact. energy: -0.468
local terms energy: -92.534897
where:
bonds (distance) C4'-P energy: -18.034
bonds (distance) P-C4' energy: -20.234
flat angles C4'-P-C4' energy: -20.078
flat angles P-C4'-P energy: -13.455
tors. eta vs tors. theta energy: -20.734
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: 5, replica: 8
=====================================
Write number: 305
Temperature: 1.157143
Total energy: -296.783953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.783953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.003658 (E_RNA)
where:
Base-Base interactions energy: -214.271
where: short stacking energy: -74.963
Base-Backbone interact. energy: -0.788
local terms energy: -81.944348
where:
bonds (distance) C4'-P energy: -19.600
bonds (distance) P-C4' energy: -14.781
flat angles C4'-P-C4' energy: -20.018
flat angles P-C4'-P energy: -10.254
tors. eta vs tors. theta energy: -17.292
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: 305
Temperature: 1.221429
Total energy: -262.300991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.300991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.430430 (E_RNA)
where:
Base-Base interactions energy: -190.477
where: short stacking energy: -73.781
Base-Backbone interact. energy: -0.317
local terms energy: -71.637042
where:
bonds (distance) C4'-P energy: -13.858
bonds (distance) P-C4' energy: -16.650
flat angles C4'-P-C4' energy: -13.174
flat angles P-C4'-P energy: -14.763
tors. eta vs tors. theta energy: -13.192
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: 2
=====================================
Write number: 305
Temperature: 1.285714
Total energy: -197.411115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.411115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.620026 (E_RNA)
where:
Base-Base interactions energy: -130.006
where: short stacking energy: -56.173
Base-Backbone interact. energy: -0.741
local terms energy: -69.873348
where:
bonds (distance) C4'-P energy: -15.543
bonds (distance) P-C4' energy: -18.629
flat angles C4'-P-C4' energy: -14.755
flat angles P-C4'-P energy: -9.710
tors. eta vs tors. theta energy: -11.237
Dist. restrs. and SS energy: 3.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 305
Temperature: 1.350000
Total energy: -199.256784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.256784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.411077 (E_RNA)
where:
Base-Base interactions energy: -127.326
where: short stacking energy: -54.447
Base-Backbone interact. energy: -0.290
local terms energy: -73.794818
where:
bonds (distance) C4'-P energy: -17.466
bonds (distance) P-C4' energy: -17.712
flat angles C4'-P-C4' energy: -17.523
flat angles P-C4'-P energy: -12.801
tors. eta vs tors. theta energy: -8.293
Dist. restrs. and SS energy: 2.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 306
Temperature: 0.900000
Total energy: -361.212432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.212432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.364423 (E_RNA)
where:
Base-Base interactions energy: -261.666
where: short stacking energy: -99.526
Base-Backbone interact. energy: 2.408
local terms energy: -102.106472
where:
bonds (distance) C4'-P energy: -20.143
bonds (distance) P-C4' energy: -20.477
flat angles C4'-P-C4' energy: -22.706
flat angles P-C4'-P energy: -12.145
tors. eta vs tors. theta energy: -26.635
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: 4
=====================================
Write number: 306
Temperature: 0.964286
Total energy: -328.349223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.349223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.407844 (E_RNA)
where:
Base-Base interactions energy: -233.571
where: short stacking energy: -87.546
Base-Backbone interact. energy: -0.512
local terms energy: -94.325031
where:
bonds (distance) C4'-P energy: -18.309
bonds (distance) P-C4' energy: -19.579
flat angles C4'-P-C4' energy: -20.742
flat angles P-C4'-P energy: -14.155
tors. eta vs tors. theta energy: -21.540
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: 7
=====================================
Write number: 306
Temperature: 1.028571
Total energy: -331.005427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.005427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.005427 (E_RNA)
where:
Base-Base interactions energy: -235.390
where: short stacking energy: -89.426
Base-Backbone interact. energy: 0.076
local terms energy: -95.691104
where:
bonds (distance) C4'-P energy: -15.859
bonds (distance) P-C4' energy: -20.614
flat angles C4'-P-C4' energy: -18.329
flat angles P-C4'-P energy: -15.581
tors. eta vs tors. theta energy: -25.308
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: 306
Temperature: 1.092857
Total energy: -309.023929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.023929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.084136 (E_RNA)
where:
Base-Base interactions energy: -222.809
where: short stacking energy: -86.291
Base-Backbone interact. energy: -0.306
local terms energy: -85.969649
where:
bonds (distance) C4'-P energy: -16.834
bonds (distance) P-C4' energy: -15.376
flat angles C4'-P-C4' energy: -20.726
flat angles P-C4'-P energy: -12.150
tors. eta vs tors. theta energy: -20.884
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: 6
=====================================
Write number: 306
Temperature: 1.157143
Total energy: -276.028421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.028421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.091541 (E_RNA)
where:
Base-Base interactions energy: -204.152
where: short stacking energy: -80.972
Base-Backbone interact. energy: 3.809
local terms energy: -75.749103
where:
bonds (distance) C4'-P energy: -14.345
bonds (distance) P-C4' energy: -17.943
flat angles C4'-P-C4' energy: -19.028
flat angles P-C4'-P energy: -6.715
tors. eta vs tors. theta energy: -17.718
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: 8
=====================================
Write number: 306
Temperature: 1.221429
Total energy: -292.455193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.455193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.545802 (E_RNA)
where:
Base-Base interactions energy: -207.064
where: short stacking energy: -81.665
Base-Backbone interact. energy: -0.253
local terms energy: -85.228820
where:
bonds (distance) C4'-P energy: -17.489
bonds (distance) P-C4' energy: -21.299
flat angles C4'-P-C4' energy: -18.201
flat angles P-C4'-P energy: -9.003
tors. eta vs tors. theta energy: -19.236
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: 7, replica: 3
=====================================
Write number: 306
Temperature: 1.285714
Total energy: -203.250820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.250820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.370938 (E_RNA)
where:
Base-Base interactions energy: -141.184
where: short stacking energy: -62.142
Base-Backbone interact. energy: -0.267
local terms energy: -64.919945
where:
bonds (distance) C4'-P energy: -20.249
bonds (distance) P-C4' energy: -9.970
flat angles C4'-P-C4' energy: -9.930
flat angles P-C4'-P energy: -8.343
tors. eta vs tors. theta energy: -16.428
Dist. restrs. and SS energy: 3.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -229.573107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.573107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.178069 (E_RNA)
where:
Base-Base interactions energy: -150.082
where: short stacking energy: -64.001
Base-Backbone interact. energy: 0.156
local terms energy: -83.251535
where:
bonds (distance) C4'-P energy: -20.215
bonds (distance) P-C4' energy: -13.821
flat angles C4'-P-C4' energy: -22.078
flat angles P-C4'-P energy: -7.217
tors. eta vs tors. theta energy: -19.920
Dist. restrs. and SS energy: 3.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 307
Temperature: 0.900000
Total energy: -346.325294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.325294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.521023 (E_RNA)
where:
Base-Base interactions energy: -248.674
where: short stacking energy: -100.585
Base-Backbone interact. energy: -0.846
local terms energy: -97.000981
where:
bonds (distance) C4'-P energy: -16.407
bonds (distance) P-C4' energy: -20.505
flat angles C4'-P-C4' energy: -19.970
flat angles P-C4'-P energy: -13.445
tors. eta vs tors. theta energy: -26.673
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 307
Temperature: 0.964286
Total energy: -330.427827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.427827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.476570 (E_RNA)
where:
Base-Base interactions energy: -234.010
where: short stacking energy: -90.871
Base-Backbone interact. energy: -0.416
local terms energy: -96.050355
where:
bonds (distance) C4'-P energy: -20.851
bonds (distance) P-C4' energy: -19.729
flat angles C4'-P-C4' energy: -19.550
flat angles P-C4'-P energy: -9.474
tors. eta vs tors. theta energy: -26.446
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: 307
Temperature: 1.028571
Total energy: -310.674115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.674115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.810848 (E_RNA)
where:
Base-Base interactions energy: -218.905
where: short stacking energy: -85.019
Base-Backbone interact. energy: -0.388
local terms energy: -91.517836
where:
bonds (distance) C4'-P energy: -17.987
bonds (distance) P-C4' energy: -19.003
flat angles C4'-P-C4' energy: -19.308
flat angles P-C4'-P energy: -11.587
tors. eta vs tors. theta energy: -23.633
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: 307
Temperature: 1.092857
Total energy: -280.410368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.410368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.484119 (E_RNA)
where:
Base-Base interactions energy: -198.957
where: short stacking energy: -77.556
Base-Backbone interact. energy: -0.058
local terms energy: -81.468776
where:
bonds (distance) C4'-P energy: -19.836
bonds (distance) P-C4' energy: -18.984
flat angles C4'-P-C4' energy: -19.770
flat angles P-C4'-P energy: -4.795
tors. eta vs tors. theta energy: -18.084
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: 5
=====================================
Write number: 307
Temperature: 1.157143
Total energy: -299.721052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.721052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.784653 (E_RNA)
where:
Base-Base interactions energy: -211.700
where: short stacking energy: -86.764
Base-Backbone interact. energy: -0.204
local terms energy: -87.881080
where:
bonds (distance) C4'-P energy: -16.914
bonds (distance) P-C4' energy: -18.309
flat angles C4'-P-C4' energy: -16.976
flat angles P-C4'-P energy: -16.988
tors. eta vs tors. theta energy: -18.694
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: 8
=====================================
Write number: 307
Temperature: 1.221429
Total energy: -288.297993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.297993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.646984 (E_RNA)
where:
Base-Base interactions energy: -208.692
where: short stacking energy: -80.589
Base-Backbone interact. energy: -0.475
local terms energy: -79.480078
where:
bonds (distance) C4'-P energy: -19.525
bonds (distance) P-C4' energy: -14.465
flat angles C4'-P-C4' energy: -15.808
flat angles P-C4'-P energy: -11.534
tors. eta vs tors. theta energy: -18.148
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: 3
=====================================
Write number: 307
Temperature: 1.285714
Total energy: -212.057030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.057030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.849879 (E_RNA)
where:
Base-Base interactions energy: -140.958
where: short stacking energy: -63.433
Base-Backbone interact. energy: -0.395
local terms energy: -76.496740
where:
bonds (distance) C4'-P energy: -18.085
bonds (distance) P-C4' energy: -16.161
flat angles C4'-P-C4' energy: -17.987
flat angles P-C4'-P energy: -7.713
tors. eta vs tors. theta energy: -16.550
Dist. restrs. and SS energy: 5.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -207.667070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.667070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.488132 (E_RNA)
where:
Base-Base interactions energy: -141.615
where: short stacking energy: -56.027
Base-Backbone interact. energy: -0.271
local terms energy: -68.602189
where:
bonds (distance) C4'-P energy: -17.689
bonds (distance) P-C4' energy: -11.145
flat angles C4'-P-C4' energy: -19.020
flat angles P-C4'-P energy: -9.056
tors. eta vs tors. theta energy: -11.693
Dist. restrs. and SS energy: 2.821 (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: 7
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -334.271586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.271586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.272762 (E_RNA)
where:
Base-Base interactions energy: -241.785
where: short stacking energy: -96.444
Base-Backbone interact. energy: -0.293
local terms energy: -92.195422
where:
bonds (distance) C4'-P energy: -19.841
bonds (distance) P-C4' energy: -13.190
flat angles C4'-P-C4' energy: -20.867
flat angles P-C4'-P energy: -14.791
tors. eta vs tors. theta energy: -23.507
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: 1
=====================================
Write number: 308
Temperature: 0.964286
Total energy: -341.640359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.640359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.754405 (E_RNA)
where:
Base-Base interactions energy: -249.175
where: short stacking energy: -98.546
Base-Backbone interact. energy: 1.284
local terms energy: -93.863074
where:
bonds (distance) C4'-P energy: -16.226
bonds (distance) P-C4' energy: -20.629
flat angles C4'-P-C4' energy: -21.159
flat angles P-C4'-P energy: -10.705
tors. eta vs tors. theta energy: -25.144
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: 4
=====================================
Write number: 308
Temperature: 1.028571
Total energy: -320.914265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.914265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.997665 (E_RNA)
where:
Base-Base interactions energy: -234.339
where: short stacking energy: -86.586
Base-Backbone interact. energy: -0.549
local terms energy: -86.109659
where:
bonds (distance) C4'-P energy: -12.669
bonds (distance) P-C4' energy: -22.045
flat angles C4'-P-C4' energy: -18.543
flat angles P-C4'-P energy: -14.612
tors. eta vs tors. theta energy: -18.240
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: 6
=====================================
Write number: 308
Temperature: 1.092857
Total energy: -289.849961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.849961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.914827 (E_RNA)
where:
Base-Base interactions energy: -205.137
where: short stacking energy: -85.390
Base-Backbone interact. energy: -0.289
local terms energy: -84.488758
where:
bonds (distance) C4'-P energy: -22.046
bonds (distance) P-C4' energy: -19.967
flat angles C4'-P-C4' energy: -15.385
flat angles P-C4'-P energy: -8.786
tors. eta vs tors. theta energy: -18.304
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 308
Temperature: 1.157143
Total energy: -294.171657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.171657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.171657 (E_RNA)
where:
Base-Base interactions energy: -208.950
where: short stacking energy: -72.020
Base-Backbone interact. energy: -0.435
local terms energy: -84.786727
where:
bonds (distance) C4'-P energy: -16.050
bonds (distance) P-C4' energy: -18.713
flat angles C4'-P-C4' energy: -18.119
flat angles P-C4'-P energy: -13.213
tors. eta vs tors. theta energy: -18.691
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: 5
=====================================
Write number: 308
Temperature: 1.221429
Total energy: -281.855237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.855237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.036591 (E_RNA)
where:
Base-Base interactions energy: -190.590
where: short stacking energy: -71.118
Base-Backbone interact. energy: -0.281
local terms energy: -91.165978
where:
bonds (distance) C4'-P energy: -14.491
bonds (distance) P-C4' energy: -21.387
flat angles C4'-P-C4' energy: -18.666
flat angles P-C4'-P energy: -13.390
tors. eta vs tors. theta energy: -23.231
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: 308
Temperature: 1.285714
Total energy: -212.595835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.595835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.257749 (E_RNA)
where:
Base-Base interactions energy: -144.360
where: short stacking energy: -58.265
Base-Backbone interact. energy: -0.166
local terms energy: -74.730944
where:
bonds (distance) C4'-P energy: -18.251
bonds (distance) P-C4' energy: -19.252
flat angles C4'-P-C4' energy: -19.075
flat angles P-C4'-P energy: -11.561
tors. eta vs tors. theta energy: -6.591
Dist. restrs. and SS energy: 6.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -217.452861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.452861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.814589 (E_RNA)
where:
Base-Base interactions energy: -158.338
where: short stacking energy: -57.261
Base-Backbone interact. energy: -0.294
local terms energy: -62.183187
where:
bonds (distance) C4'-P energy: -11.183
bonds (distance) P-C4' energy: -15.797
flat angles C4'-P-C4' energy: -10.548
flat angles P-C4'-P energy: -10.044
tors. eta vs tors. theta energy: -14.611
Dist. restrs. and SS energy: 3.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -342.456785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.456785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.456785 (E_RNA)
where:
Base-Base interactions energy: -245.803
where: short stacking energy: -99.382
Base-Backbone interact. energy: -0.497
local terms energy: -96.157001
where:
bonds (distance) C4'-P energy: -19.550
bonds (distance) P-C4' energy: -15.688
flat angles C4'-P-C4' energy: -20.641
flat angles P-C4'-P energy: -18.645
tors. eta vs tors. theta energy: -21.633
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: 1
=====================================
Write number: 309
Temperature: 0.964286
Total energy: -336.044107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.044107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.053520 (E_RNA)
where:
Base-Base interactions energy: -244.663
where: short stacking energy: -86.876
Base-Backbone interact. energy: -0.235
local terms energy: -91.155392
where:
bonds (distance) C4'-P energy: -14.010
bonds (distance) P-C4' energy: -20.980
flat angles C4'-P-C4' energy: -22.564
flat angles P-C4'-P energy: -10.361
tors. eta vs tors. theta energy: -23.240
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: 309
Temperature: 1.028571
Total energy: -320.317656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.317656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.369020 (E_RNA)
where:
Base-Base interactions energy: -232.221
where: short stacking energy: -90.963
Base-Backbone interact. energy: 0.216
local terms energy: -88.363824
where:
bonds (distance) C4'-P energy: -19.537
bonds (distance) P-C4' energy: -12.907
flat angles C4'-P-C4' energy: -17.985
flat angles P-C4'-P energy: -13.854
tors. eta vs tors. theta energy: -24.081
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: 8
=====================================
Write number: 309
Temperature: 1.092857
Total energy: -294.698917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.698917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.999579 (E_RNA)
where:
Base-Base interactions energy: -207.102
where: short stacking energy: -76.343
Base-Backbone interact. energy: -1.608
local terms energy: -86.288726
where:
bonds (distance) C4'-P energy: -16.466
bonds (distance) P-C4' energy: -21.019
flat angles C4'-P-C4' energy: -18.129
flat angles P-C4'-P energy: -12.986
tors. eta vs tors. theta energy: -17.688
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 309
Temperature: 1.157143
Total energy: -284.466393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.466393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.807337 (E_RNA)
where:
Base-Base interactions energy: -198.876
where: short stacking energy: -87.011
Base-Backbone interact. energy: -0.678
local terms energy: -85.253151
where:
bonds (distance) C4'-P energy: -16.058
bonds (distance) P-C4' energy: -20.303
flat angles C4'-P-C4' energy: -22.112
flat angles P-C4'-P energy: -7.299
tors. eta vs tors. theta energy: -19.481
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: 6, replica: 5
=====================================
Write number: 309
Temperature: 1.221429
Total energy: -278.381369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.381369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.794933 (E_RNA)
where:
Base-Base interactions energy: -206.776
where: short stacking energy: -72.515
Base-Backbone interact. energy: -0.533
local terms energy: -71.485023
where:
bonds (distance) C4'-P energy: -7.834
bonds (distance) P-C4' energy: -10.736
flat angles C4'-P-C4' energy: -17.055
flat angles P-C4'-P energy: -15.882
tors. eta vs tors. theta energy: -19.978
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 309
Temperature: 1.285714
Total energy: -223.569413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.569413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.826700 (E_RNA)
where:
Base-Base interactions energy: -154.506
where: short stacking energy: -55.332
Base-Backbone interact. energy: -0.731
local terms energy: -68.589947
where:
bonds (distance) C4'-P energy: -17.402
bonds (distance) P-C4' energy: -16.607
flat angles C4'-P-C4' energy: -16.037
flat angles P-C4'-P energy: -4.114
tors. eta vs tors. theta energy: -14.430
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: 8, replica: 3
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -218.162648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.162648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.573060 (E_RNA)
where:
Base-Base interactions energy: -152.325
where: short stacking energy: -57.012
Base-Backbone interact. energy: -0.326
local terms energy: -66.921822
where:
bonds (distance) C4'-P energy: -15.028
bonds (distance) P-C4' energy: -20.915
flat angles C4'-P-C4' energy: -9.246
flat angles P-C4'-P energy: -12.312
tors. eta vs tors. theta energy: -9.420
Dist. restrs. and SS energy: 1.410 (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: 1
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -334.604359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.604359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.744413 (E_RNA)
where:
Base-Base interactions energy: -236.880
where: short stacking energy: -95.357
Base-Backbone interact. energy: 0.863
local terms energy: -98.727825
where:
bonds (distance) C4'-P energy: -15.500
bonds (distance) P-C4' energy: -22.256
flat angles C4'-P-C4' energy: -20.468
flat angles P-C4'-P energy: -17.034
tors. eta vs tors. theta energy: -23.470
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: 310
Temperature: 0.964286
Total energy: -329.177119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.177119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.229228 (E_RNA)
where:
Base-Base interactions energy: -228.672
where: short stacking energy: -93.902
Base-Backbone interact. energy: -0.748
local terms energy: -99.809545
where:
bonds (distance) C4'-P energy: -21.632
bonds (distance) P-C4' energy: -18.404
flat angles C4'-P-C4' energy: -19.606
flat angles P-C4'-P energy: -16.494
tors. eta vs tors. theta energy: -23.674
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: 310
Temperature: 1.028571
Total energy: -323.137920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.137920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.171481 (E_RNA)
where:
Base-Base interactions energy: -234.238
where: short stacking energy: -93.831
Base-Backbone interact. energy: 0.128
local terms energy: -89.061233
where:
bonds (distance) C4'-P energy: -17.372
bonds (distance) P-C4' energy: -16.508
flat angles C4'-P-C4' energy: -19.137
flat angles P-C4'-P energy: -11.609
tors. eta vs tors. theta energy: -24.436
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: 8
=====================================
Write number: 310
Temperature: 1.092857
Total energy: -294.079387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.079387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.302881 (E_RNA)
where:
Base-Base interactions energy: -212.031
where: short stacking energy: -82.414
Base-Backbone interact. energy: 0.959
local terms energy: -83.230742
where:
bonds (distance) C4'-P energy: -18.405
bonds (distance) P-C4' energy: -18.521
flat angles C4'-P-C4' energy: -19.351
flat angles P-C4'-P energy: -10.830
tors. eta vs tors. theta energy: -16.124
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: 5
=====================================
Write number: 310
Temperature: 1.157143
Total energy: -309.214319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.214319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.372949 (E_RNA)
where:
Base-Base interactions energy: -214.979
where: short stacking energy: -77.285
Base-Backbone interact. energy: -0.840
local terms energy: -93.553963
where:
bonds (distance) C4'-P energy: -20.184
bonds (distance) P-C4' energy: -20.951
flat angles C4'-P-C4' energy: -15.830
flat angles P-C4'-P energy: -15.162
tors. eta vs tors. theta energy: -21.428
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: 6
=====================================
Write number: 310
Temperature: 1.221429
Total energy: -269.532217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.532217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.636327 (E_RNA)
where:
Base-Base interactions energy: -185.953
where: short stacking energy: -66.843
Base-Backbone interact. energy: -0.194
local terms energy: -83.489228
where:
bonds (distance) C4'-P energy: -11.049
bonds (distance) P-C4' energy: -21.330
flat angles C4'-P-C4' energy: -16.781
flat angles P-C4'-P energy: -13.978
tors. eta vs tors. theta energy: -20.351
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: 2
=====================================
Write number: 310
Temperature: 1.285714
Total energy: -233.616736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.616736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.519284 (E_RNA)
where:
Base-Base interactions energy: -172.561
where: short stacking energy: -64.336
Base-Backbone interact. energy: -0.358
local terms energy: -61.600574
where:
bonds (distance) C4'-P energy: -16.992
bonds (distance) P-C4' energy: -18.493
flat angles C4'-P-C4' energy: -13.652
flat angles P-C4'-P energy: -4.938
tors. eta vs tors. theta energy: -7.525
Dist. restrs. and SS energy: 0.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -220.206094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.206094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.560593 (E_RNA)
where:
Base-Base interactions energy: -160.886
where: short stacking energy: -58.885
Base-Backbone interact. energy: -0.399
local terms energy: -65.276169
where:
bonds (distance) C4'-P energy: -15.142
bonds (distance) P-C4' energy: -14.188
flat angles C4'-P-C4' energy: -19.874
flat angles P-C4'-P energy: -4.877
tors. eta vs tors. theta energy: -11.195
Dist. restrs. and SS energy: 6.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -341.279649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.279649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.282024 (E_RNA)
where:
Base-Base interactions energy: -237.300
where: short stacking energy: -92.448
Base-Backbone interact. energy: 0.278
local terms energy: -104.259339
where:
bonds (distance) C4'-P energy: -18.665
bonds (distance) P-C4' energy: -22.673
flat angles C4'-P-C4' energy: -23.046
flat angles P-C4'-P energy: -13.843
tors. eta vs tors. theta energy: -26.032
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: 4
=====================================
Write number: 311
Temperature: 0.964286
Total energy: -319.801350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.801350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.900545 (E_RNA)
where:
Base-Base interactions energy: -225.751
where: short stacking energy: -91.912
Base-Backbone interact. energy: -0.508
local terms energy: -93.641038
where:
bonds (distance) C4'-P energy: -19.318
bonds (distance) P-C4' energy: -20.299
flat angles C4'-P-C4' energy: -21.274
flat angles P-C4'-P energy: -12.823
tors. eta vs tors. theta energy: -19.928
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 311
Temperature: 1.028571
Total energy: -315.727306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.727306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.875988 (E_RNA)
where:
Base-Base interactions energy: -225.015
where: short stacking energy: -87.065
Base-Backbone interact. energy: -0.956
local terms energy: -89.905238
where:
bonds (distance) C4'-P energy: -19.674
bonds (distance) P-C4' energy: -20.774
flat angles C4'-P-C4' energy: -10.462
flat angles P-C4'-P energy: -13.143
tors. eta vs tors. theta energy: -25.852
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: 5
=====================================
Write number: 311
Temperature: 1.092857
Total energy: -288.889368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.889368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.918957 (E_RNA)
where:
Base-Base interactions energy: -212.526
where: short stacking energy: -80.349
Base-Backbone interact. energy: -0.512
local terms energy: -75.880628
where:
bonds (distance) C4'-P energy: -13.953
bonds (distance) P-C4' energy: -17.219
flat angles C4'-P-C4' energy: -17.912
flat angles P-C4'-P energy: -8.064
tors. eta vs tors. theta energy: -18.734
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: 8
=====================================
Write number: 311
Temperature: 1.157143
Total energy: -291.661108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.661108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.740961 (E_RNA)
where:
Base-Base interactions energy: -217.483
where: short stacking energy: -77.651
Base-Backbone interact. energy: 1.002
local terms energy: -75.259079
where:
bonds (distance) C4'-P energy: -17.562
bonds (distance) P-C4' energy: -16.614
flat angles C4'-P-C4' energy: -20.236
flat angles P-C4'-P energy: -10.292
tors. eta vs tors. theta energy: -10.554
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: 2
=====================================
Write number: 311
Temperature: 1.221429
Total energy: -262.741665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.741665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.609549 (E_RNA)
where:
Base-Base interactions energy: -181.282
where: short stacking energy: -78.847
Base-Backbone interact. energy: -0.025
local terms energy: -83.303245
where:
bonds (distance) C4'-P energy: -16.032
bonds (distance) P-C4' energy: -20.171
flat angles C4'-P-C4' energy: -15.294
flat angles P-C4'-P energy: -12.241
tors. eta vs tors. theta energy: -19.566
Dist. restrs. and SS energy: 1.868 (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: 311
Temperature: 1.285714
Total energy: -262.492336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.492336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.929586 (E_RNA)
where:
Base-Base interactions energy: -182.999
where: short stacking energy: -73.025
Base-Backbone interact. energy: -0.829
local terms energy: -79.101243
where:
bonds (distance) C4'-P energy: -17.467
bonds (distance) P-C4' energy: -17.378
flat angles C4'-P-C4' energy: -18.846
flat angles P-C4'-P energy: -11.427
tors. eta vs tors. theta energy: -13.983
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -232.841704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.841704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.989404 (E_RNA)
where:
Base-Base interactions energy: -170.004
where: short stacking energy: -72.531
Base-Backbone interact. energy: -0.120
local terms energy: -64.865864
where:
bonds (distance) C4'-P energy: -16.224
bonds (distance) P-C4' energy: -16.194
flat angles C4'-P-C4' energy: -11.534
flat angles P-C4'-P energy: -6.892
tors. eta vs tors. theta energy: -14.022
Dist. restrs. and SS energy: 2.148 (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: 1
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -339.320907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.320907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.370890 (E_RNA)
where:
Base-Base interactions energy: -242.491
where: short stacking energy: -97.251
Base-Backbone interact. energy: -0.283
local terms energy: -96.596531
where:
bonds (distance) C4'-P energy: -15.836
bonds (distance) P-C4' energy: -21.017
flat angles C4'-P-C4' energy: -21.609
flat angles P-C4'-P energy: -13.002
tors. eta vs tors. theta energy: -25.133
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: 4
=====================================
Write number: 312
Temperature: 0.964286
Total energy: -323.157931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.157931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.188282 (E_RNA)
where:
Base-Base interactions energy: -230.639
where: short stacking energy: -91.840
Base-Backbone interact. energy: -0.681
local terms energy: -91.867668
where:
bonds (distance) C4'-P energy: -16.205
bonds (distance) P-C4' energy: -20.172
flat angles C4'-P-C4' energy: -18.688
flat angles P-C4'-P energy: -12.706
tors. eta vs tors. theta energy: -24.096
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: 7
=====================================
Write number: 312
Temperature: 1.028571
Total energy: -324.588728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.588728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.788809 (E_RNA)
where:
Base-Base interactions energy: -231.985
where: short stacking energy: -98.059
Base-Backbone interact. energy: -0.409
local terms energy: -92.394279
where:
bonds (distance) C4'-P energy: -18.478
bonds (distance) P-C4' energy: -14.787
flat angles C4'-P-C4' energy: -19.438
flat angles P-C4'-P energy: -14.840
tors. eta vs tors. theta energy: -24.851
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: 4, replica: 5
=====================================
Write number: 312
Temperature: 1.092857
Total energy: -295.910620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.910620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.910620 (E_RNA)
where:
Base-Base interactions energy: -204.518
where: short stacking energy: -69.324
Base-Backbone interact. energy: -1.267
local terms energy: -90.125832
where:
bonds (distance) C4'-P energy: -19.614
bonds (distance) P-C4' energy: -19.101
flat angles C4'-P-C4' energy: -22.122
flat angles P-C4'-P energy: -8.786
tors. eta vs tors. theta energy: -20.503
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 312
Temperature: 1.157143
Total energy: -290.330143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.330143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.371696 (E_RNA)
where:
Base-Base interactions energy: -210.674
where: short stacking energy: -82.902
Base-Backbone interact. energy: -0.477
local terms energy: -79.220762
where:
bonds (distance) C4'-P energy: -21.479
bonds (distance) P-C4' energy: -12.623
flat angles C4'-P-C4' energy: -17.666
flat angles P-C4'-P energy: -12.184
tors. eta vs tors. theta energy: -15.269
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: 2
=====================================
Write number: 312
Temperature: 1.221429
Total energy: -248.951699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.951699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.351379 (E_RNA)
where:
Base-Base interactions energy: -164.274
where: short stacking energy: -62.623
Base-Backbone interact. energy: -0.019
local terms energy: -85.058765
where:
bonds (distance) C4'-P energy: -17.389
bonds (distance) P-C4' energy: -18.434
flat angles C4'-P-C4' energy: -17.411
flat angles P-C4'-P energy: -11.951
tors. eta vs tors. theta energy: -19.873
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: 7, replica: 6
=====================================
Write number: 312
Temperature: 1.285714
Total energy: -271.956716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.956716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.321458 (E_RNA)
where:
Base-Base interactions energy: -194.595
where: short stacking energy: -83.324
Base-Backbone interact. energy: -0.825
local terms energy: -76.901171
where:
bonds (distance) C4'-P energy: -16.094
bonds (distance) P-C4' energy: -12.986
flat angles C4'-P-C4' energy: -18.389
flat angles P-C4'-P energy: -12.203
tors. eta vs tors. theta energy: -17.229
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 312
Temperature: 1.350000
Total energy: -224.327126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.327126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.850125 (E_RNA)
where:
Base-Base interactions energy: -162.945
where: short stacking energy: -70.692
Base-Backbone interact. energy: 1.870
local terms energy: -63.775457
where:
bonds (distance) C4'-P energy: -10.377
bonds (distance) P-C4' energy: -16.718
flat angles C4'-P-C4' energy: -12.437
flat angles P-C4'-P energy: -8.004
tors. eta vs tors. theta energy: -16.240
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -327.530198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.530198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.669079 (E_RNA)
where:
Base-Base interactions energy: -229.249
where: short stacking energy: -93.016
Base-Backbone interact. energy: -1.388
local terms energy: -97.032089
where:
bonds (distance) C4'-P energy: -17.934
bonds (distance) P-C4' energy: -23.201
flat angles C4'-P-C4' energy: -18.127
flat angles P-C4'-P energy: -15.272
tors. eta vs tors. theta energy: -22.498
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: 313
Temperature: 0.964286
Total energy: -325.964504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.964504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.982165 (E_RNA)
where:
Base-Base interactions energy: -227.221
where: short stacking energy: -85.571
Base-Backbone interact. energy: -0.790
local terms energy: -97.971800
where:
bonds (distance) C4'-P energy: -19.148
bonds (distance) P-C4' energy: -23.271
flat angles C4'-P-C4' energy: -21.973
flat angles P-C4'-P energy: -13.812
tors. eta vs tors. theta energy: -19.767
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: 4
=====================================
Write number: 313
Temperature: 1.028571
Total energy: -310.797260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.797260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.808383 (E_RNA)
where:
Base-Base interactions energy: -218.022
where: short stacking energy: -82.925
Base-Backbone interact. energy: -1.218
local terms energy: -91.567561
where:
bonds (distance) C4'-P energy: -16.206
bonds (distance) P-C4' energy: -19.701
flat angles C4'-P-C4' energy: -22.256
flat angles P-C4'-P energy: -12.971
tors. eta vs tors. theta energy: -20.434
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: 8
=====================================
Write number: 313
Temperature: 1.092857
Total energy: -300.168008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.168008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.221019 (E_RNA)
where:
Base-Base interactions energy: -215.726
where: short stacking energy: -80.132
Base-Backbone interact. energy: -0.386
local terms energy: -84.108830
where:
bonds (distance) C4'-P energy: -17.584
bonds (distance) P-C4' energy: -18.978
flat angles C4'-P-C4' energy: -14.152
flat angles P-C4'-P energy: -14.778
tors. eta vs tors. theta energy: -18.617
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: 5
=====================================
Write number: 313
Temperature: 1.157143
Total energy: -308.437210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.437210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.706948 (E_RNA)
where:
Base-Base interactions energy: -224.949
where: short stacking energy: -87.845
Base-Backbone interact. energy: -0.743
local terms energy: -83.015060
where:
bonds (distance) C4'-P energy: -16.979
bonds (distance) P-C4' energy: -19.588
flat angles C4'-P-C4' energy: -15.933
flat angles P-C4'-P energy: -10.956
tors. eta vs tors. theta energy: -19.559
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: 6, replica: 6
=====================================
Write number: 313
Temperature: 1.221429
Total energy: -274.445608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.445608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.599143 (E_RNA)
where:
Base-Base interactions energy: -192.237
where: short stacking energy: -69.120
Base-Backbone interact. energy: 1.508
local terms energy: -83.869935
where:
bonds (distance) C4'-P energy: -14.657
bonds (distance) P-C4' energy: -21.281
flat angles C4'-P-C4' energy: -20.609
flat angles P-C4'-P energy: -10.558
tors. eta vs tors. theta energy: -16.765
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: 313
Temperature: 1.285714
Total energy: -224.593320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.593320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.879368 (E_RNA)
where:
Base-Base interactions energy: -157.279
where: short stacking energy: -61.958
Base-Backbone interact. energy: 0.103
local terms energy: -67.703096
where:
bonds (distance) C4'-P energy: -13.215
bonds (distance) P-C4' energy: -16.634
flat angles C4'-P-C4' energy: -15.196
flat angles P-C4'-P energy: -9.601
tors. eta vs tors. theta energy: -13.057
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -222.290568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.290568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.910115 (E_RNA)
where:
Base-Base interactions energy: -149.064
where: short stacking energy: -57.982
Base-Backbone interact. energy: -0.386
local terms energy: -74.460299
where:
bonds (distance) C4'-P energy: -15.829
bonds (distance) P-C4' energy: -18.294
flat angles C4'-P-C4' energy: -14.311
flat angles P-C4'-P energy: -12.984
tors. eta vs tors. theta energy: -13.043
Dist. restrs. and SS energy: 1.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -323.147908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.147908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.147908 (E_RNA)
where:
Base-Base interactions energy: -238.116
where: short stacking energy: -92.241
Base-Backbone interact. energy: -0.935
local terms energy: -84.096641
where:
bonds (distance) C4'-P energy: -12.093
bonds (distance) P-C4' energy: -18.073
flat angles C4'-P-C4' energy: -19.109
flat angles P-C4'-P energy: -11.201
tors. eta vs tors. theta energy: -23.621
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: 1
=====================================
Write number: 314
Temperature: 0.964286
Total energy: -328.025191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.025191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.085833 (E_RNA)
where:
Base-Base interactions energy: -234.182
where: short stacking energy: -94.365
Base-Backbone interact. energy: -0.269
local terms energy: -93.634717
where:
bonds (distance) C4'-P energy: -18.661
bonds (distance) P-C4' energy: -15.843
flat angles C4'-P-C4' energy: -19.718
flat angles P-C4'-P energy: -12.330
tors. eta vs tors. theta energy: -27.083
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 314
Temperature: 1.028571
Total energy: -309.885858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.885858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.885858 (E_RNA)
where:
Base-Base interactions energy: -228.030
where: short stacking energy: -85.355
Base-Backbone interact. energy: -0.290
local terms energy: -81.565367
where:
bonds (distance) C4'-P energy: -18.009
bonds (distance) P-C4' energy: -16.422
flat angles C4'-P-C4' energy: -15.565
flat angles P-C4'-P energy: -10.901
tors. eta vs tors. theta energy: -20.669
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: 314
Temperature: 1.092857
Total energy: -299.277920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.277920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.474068 (E_RNA)
where:
Base-Base interactions energy: -215.074
where: short stacking energy: -78.125
Base-Backbone interact. energy: -0.373
local terms energy: -84.027324
where:
bonds (distance) C4'-P energy: -15.616
bonds (distance) P-C4' energy: -18.558
flat angles C4'-P-C4' energy: -18.513
flat angles P-C4'-P energy: -13.355
tors. eta vs tors. theta energy: -17.985
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: 6
=====================================
Write number: 314
Temperature: 1.157143
Total energy: -270.085909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.085909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.161036 (E_RNA)
where:
Base-Base interactions energy: -194.899
where: short stacking energy: -81.823
Base-Backbone interact. energy: -0.481
local terms energy: -74.780799
where:
bonds (distance) C4'-P energy: -12.784
bonds (distance) P-C4' energy: -18.057
flat angles C4'-P-C4' energy: -20.768
flat angles P-C4'-P energy: -7.911
tors. eta vs tors. theta energy: -15.260
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: 5
=====================================
Write number: 314
Temperature: 1.221429
Total energy: -305.378328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.378328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.391791 (E_RNA)
where:
Base-Base interactions energy: -217.381
where: short stacking energy: -84.375
Base-Backbone interact. energy: -0.687
local terms energy: -87.323438
where:
bonds (distance) C4'-P energy: -21.387
bonds (distance) P-C4' energy: -11.269
flat angles C4'-P-C4' energy: -15.069
flat angles P-C4'-P energy: -17.701
tors. eta vs tors. theta energy: -21.897
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: 2
=====================================
Write number: 314
Temperature: 1.285714
Total energy: -240.609698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.609698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.051285 (E_RNA)
where:
Base-Base interactions energy: -164.370
where: short stacking energy: -62.512
Base-Backbone interact. energy: -0.423
local terms energy: -76.258129
where:
bonds (distance) C4'-P energy: -22.153
bonds (distance) P-C4' energy: -19.118
flat angles C4'-P-C4' energy: -14.725
flat angles P-C4'-P energy: -8.197
tors. eta vs tors. theta energy: -12.065
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: 8, replica: 3
=====================================
Write number: 314
Temperature: 1.350000
Total energy: -240.806606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.806606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.494039 (E_RNA)
where:
Base-Base interactions energy: -163.457
where: short stacking energy: -68.675
Base-Backbone interact. energy: -0.236
local terms energy: -79.800330
where:
bonds (distance) C4'-P energy: -13.281
bonds (distance) P-C4' energy: -22.038
flat angles C4'-P-C4' energy: -16.029
flat angles P-C4'-P energy: -9.773
tors. eta vs tors. theta energy: -18.679
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: 7
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -325.530843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.530843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.673323 (E_RNA)
where:
Base-Base interactions energy: -233.448
where: short stacking energy: -93.044
Base-Backbone interact. energy: -0.301
local terms energy: -91.924495
where:
bonds (distance) C4'-P energy: -21.367
bonds (distance) P-C4' energy: -14.420
flat angles C4'-P-C4' energy: -16.897
flat angles P-C4'-P energy: -15.462
tors. eta vs tors. theta energy: -23.779
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: 1
=====================================
Write number: 315
Temperature: 0.964286
Total energy: -322.726920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.726920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.769524 (E_RNA)
where:
Base-Base interactions energy: -237.477
where: short stacking energy: -88.841
Base-Backbone interact. energy: -0.304
local terms energy: -84.987986
where:
bonds (distance) C4'-P energy: -9.190
bonds (distance) P-C4' energy: -22.799
flat angles C4'-P-C4' energy: -14.604
flat angles P-C4'-P energy: -12.646
tors. eta vs tors. theta energy: -25.748
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: 315
Temperature: 1.028571
Total energy: -314.708692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.708692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.756564 (E_RNA)
where:
Base-Base interactions energy: -223.007
where: short stacking energy: -93.865
Base-Backbone interact. energy: 1.332
local terms energy: -93.081862
where:
bonds (distance) C4'-P energy: -19.550
bonds (distance) P-C4' energy: -23.509
flat angles C4'-P-C4' energy: -18.037
flat angles P-C4'-P energy: -11.914
tors. eta vs tors. theta energy: -20.071
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 315
Temperature: 1.092857
Total energy: -296.541637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.541637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.738438 (E_RNA)
where:
Base-Base interactions energy: -212.486
where: short stacking energy: -80.727
Base-Backbone interact. energy: -0.294
local terms energy: -83.958182
where:
bonds (distance) C4'-P energy: -14.247
bonds (distance) P-C4' energy: -19.769
flat angles C4'-P-C4' energy: -19.689
flat angles P-C4'-P energy: -12.569
tors. eta vs tors. theta energy: -17.684
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 315
Temperature: 1.157143
Total energy: -286.149941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.149941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.210080 (E_RNA)
where:
Base-Base interactions energy: -204.243
where: short stacking energy: -71.937
Base-Backbone interact. energy: -0.403
local terms energy: -81.563851
where:
bonds (distance) C4'-P energy: -13.780
bonds (distance) P-C4' energy: -15.254
flat angles C4'-P-C4' energy: -22.096
flat angles P-C4'-P energy: -15.840
tors. eta vs tors. theta energy: -14.593
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: 5
=====================================
Write number: 315
Temperature: 1.221429
Total energy: -291.897295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.897295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.239058 (E_RNA)
where:
Base-Base interactions energy: -211.784
where: short stacking energy: -82.682
Base-Backbone interact. energy: -0.685
local terms energy: -79.770018
where:
bonds (distance) C4'-P energy: -10.841
bonds (distance) P-C4' energy: -11.215
flat angles C4'-P-C4' energy: -19.988
flat angles P-C4'-P energy: -16.479
tors. eta vs tors. theta energy: -21.247
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 315
Temperature: 1.285714
Total energy: -248.569333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.569333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.629571 (E_RNA)
where:
Base-Base interactions energy: -172.642
where: short stacking energy: -65.004
Base-Backbone interact. energy: -0.103
local terms energy: -75.885005
where:
bonds (distance) C4'-P energy: -15.047
bonds (distance) P-C4' energy: -17.027
flat angles C4'-P-C4' energy: -18.761
flat angles P-C4'-P energy: -7.943
tors. eta vs tors. theta energy: -17.107
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: 8, replica: 3
=====================================
Write number: 315
Temperature: 1.350000
Total energy: -223.779750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.779750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.126448 (E_RNA)
where:
Base-Base interactions energy: -150.721
where: short stacking energy: -57.832
Base-Backbone interact. energy: -0.338
local terms energy: -73.067310
where:
bonds (distance) C4'-P energy: -20.143
bonds (distance) P-C4' energy: -19.929
flat angles C4'-P-C4' energy: -12.740
flat angles P-C4'-P energy: -5.920
tors. eta vs tors. theta energy: -14.335
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: 1, replica: 1
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -328.666182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.666182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.764500 (E_RNA)
where:
Base-Base interactions energy: -237.081
where: short stacking energy: -95.118
Base-Backbone interact. energy: -0.421
local terms energy: -91.263194
where:
bonds (distance) C4'-P energy: -11.416
bonds (distance) P-C4' energy: -20.888
flat angles C4'-P-C4' energy: -22.483
flat angles P-C4'-P energy: -14.449
tors. eta vs tors. theta energy: -22.028
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 316
Temperature: 0.964286
Total energy: -322.476619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.476619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.616047 (E_RNA)
where:
Base-Base interactions energy: -224.393
where: short stacking energy: -81.764
Base-Backbone interact. energy: -0.616
local terms energy: -97.606784
where:
bonds (distance) C4'-P energy: -21.123
bonds (distance) P-C4' energy: -20.822
flat angles C4'-P-C4' energy: -18.693
flat angles P-C4'-P energy: -15.247
tors. eta vs tors. theta energy: -21.722
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: 316
Temperature: 1.028571
Total energy: -322.117624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.117624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.244562 (E_RNA)
where:
Base-Base interactions energy: -234.868
where: short stacking energy: -86.584
Base-Backbone interact. energy: -0.194
local terms energy: -87.182687
where:
bonds (distance) C4'-P energy: -17.324
bonds (distance) P-C4' energy: -15.624
flat angles C4'-P-C4' energy: -20.377
flat angles P-C4'-P energy: -13.835
tors. eta vs tors. theta energy: -20.022
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: 316
Temperature: 1.092857
Total energy: -296.528762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.528762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.724798 (E_RNA)
where:
Base-Base interactions energy: -214.592
where: short stacking energy: -79.955
Base-Backbone interact. energy: -0.323
local terms energy: -81.810234
where:
bonds (distance) C4'-P energy: -17.634
bonds (distance) P-C4' energy: -19.292
flat angles C4'-P-C4' energy: -17.719
flat angles P-C4'-P energy: -11.653
tors. eta vs tors. theta energy: -15.513
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: 5
=====================================
Write number: 316
Temperature: 1.157143
Total energy: -299.009223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.009223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.109232 (E_RNA)
where:
Base-Base interactions energy: -216.811
where: short stacking energy: -84.632
Base-Backbone interact. energy: -0.859
local terms energy: -81.439727
where:
bonds (distance) C4'-P energy: -17.999
bonds (distance) P-C4' energy: -14.973
flat angles C4'-P-C4' energy: -19.826
flat angles P-C4'-P energy: -11.749
tors. eta vs tors. theta energy: -16.893
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: 8
=====================================
Write number: 316
Temperature: 1.221429
Total energy: -287.529184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.529184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.655682 (E_RNA)
where:
Base-Base interactions energy: -210.733
where: short stacking energy: -67.649
Base-Backbone interact. energy: -0.475
local terms energy: -76.447987
where:
bonds (distance) C4'-P energy: -16.316
bonds (distance) P-C4' energy: -17.729
flat angles C4'-P-C4' energy: -11.278
flat angles P-C4'-P energy: -14.664
tors. eta vs tors. theta energy: -16.462
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: 7, replica: 3
=====================================
Write number: 316
Temperature: 1.285714
Total energy: -235.398671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.398671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.567128 (E_RNA)
where:
Base-Base interactions energy: -174.960
where: short stacking energy: -65.229
Base-Backbone interact. energy: -0.348
local terms energy: -60.259306
where:
bonds (distance) C4'-P energy: -13.955
bonds (distance) P-C4' energy: -13.312
flat angles C4'-P-C4' energy: -16.986
flat angles P-C4'-P energy: -2.721
tors. eta vs tors. theta energy: -13.286
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: 8, replica: 2
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -261.117283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.117283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.564185 (E_RNA)
where:
Base-Base interactions energy: -187.938
where: short stacking energy: -79.626
Base-Backbone interact. energy: -0.220
local terms energy: -73.406173
where:
bonds (distance) C4'-P energy: -15.700
bonds (distance) P-C4' energy: -17.031
flat angles C4'-P-C4' energy: -15.410
flat angles P-C4'-P energy: -7.047
tors. eta vs tors. theta energy: -18.218
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: 1, replica: 1
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -335.420627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.420627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.661894 (E_RNA)
where:
Base-Base interactions energy: -253.168
where: short stacking energy: -94.434
Base-Backbone interact. energy: -0.537
local terms energy: -81.957534
where:
bonds (distance) C4'-P energy: -16.909
bonds (distance) P-C4' energy: -16.058
flat angles C4'-P-C4' energy: -17.433
flat angles P-C4'-P energy: -9.342
tors. eta vs tors. theta energy: -22.216
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: 2, replica: 4
=====================================
Write number: 317
Temperature: 0.964286
Total energy: -318.860777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.860777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.083434 (E_RNA)
where:
Base-Base interactions energy: -228.356
where: short stacking energy: -83.723
Base-Backbone interact. energy: -0.185
local terms energy: -90.542176
where:
bonds (distance) C4'-P energy: -14.855
bonds (distance) P-C4' energy: -16.087
flat angles C4'-P-C4' energy: -20.177
flat angles P-C4'-P energy: -14.846
tors. eta vs tors. theta energy: -24.577
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: 7
=====================================
Write number: 317
Temperature: 1.028571
Total energy: -323.084875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.084875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.201479 (E_RNA)
where:
Base-Base interactions energy: -227.799
where: short stacking energy: -87.015
Base-Backbone interact. energy: -1.495
local terms energy: -93.906760
where:
bonds (distance) C4'-P energy: -19.176
bonds (distance) P-C4' energy: -17.407
flat angles C4'-P-C4' energy: -20.401
flat angles P-C4'-P energy: -14.811
tors. eta vs tors. theta energy: -22.111
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: 4, replica: 5
=====================================
Write number: 317
Temperature: 1.092857
Total energy: -309.800015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.800015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.817437 (E_RNA)
where:
Base-Base interactions energy: -226.865
where: short stacking energy: -84.203
Base-Backbone interact. energy: -0.556
local terms energy: -82.396873
where:
bonds (distance) C4'-P energy: -16.062
bonds (distance) P-C4' energy: -17.591
flat angles C4'-P-C4' energy: -16.288
flat angles P-C4'-P energy: -11.626
tors. eta vs tors. theta energy: -20.831
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: 6
=====================================
Write number: 317
Temperature: 1.157143
Total energy: -279.192838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.192838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.353921 (E_RNA)
where:
Base-Base interactions energy: -201.318
where: short stacking energy: -76.516
Base-Backbone interact. energy: -1.143
local terms energy: -76.892883
where:
bonds (distance) C4'-P energy: -13.792
bonds (distance) P-C4' energy: -15.465
flat angles C4'-P-C4' energy: -17.668
flat angles P-C4'-P energy: -13.697
tors. eta vs tors. theta energy: -16.271
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: 6, replica: 8
=====================================
Write number: 317
Temperature: 1.221429
Total energy: -300.993045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.993045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.311379 (E_RNA)
where:
Base-Base interactions energy: -212.422
where: short stacking energy: -78.919
Base-Backbone interact. energy: -1.024
local terms energy: -87.865459
where:
bonds (distance) C4'-P energy: -19.364
bonds (distance) P-C4' energy: -17.976
flat angles C4'-P-C4' energy: -15.894
flat angles P-C4'-P energy: -12.486
tors. eta vs tors. theta energy: -22.145
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: 3
=====================================
Write number: 317
Temperature: 1.285714
Total energy: -246.099293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.099293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.242012 (E_RNA)
where:
Base-Base interactions energy: -165.532
where: short stacking energy: -64.627
Base-Backbone interact. energy: 1.992
local terms energy: -82.702564
where:
bonds (distance) C4'-P energy: -21.868
bonds (distance) P-C4' energy: -20.149
flat angles C4'-P-C4' energy: -14.940
flat angles P-C4'-P energy: -10.548
tors. eta vs tors. theta energy: -15.197
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: 2
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -231.781769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.781769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.073903 (E_RNA)
where:
Base-Base interactions energy: -159.228
where: short stacking energy: -61.501
Base-Backbone interact. energy: -1.279
local terms energy: -71.566890
where:
bonds (distance) C4'-P energy: -11.138
bonds (distance) P-C4' energy: -17.811
flat angles C4'-P-C4' energy: -15.945
flat angles P-C4'-P energy: -9.503
tors. eta vs tors. theta energy: -17.169
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: 1, replica: 4
=====================================
Write number: 318
Temperature: 0.900000
Total energy: -338.255972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.255972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.328715 (E_RNA)
where:
Base-Base interactions energy: -244.519
where: short stacking energy: -91.311
Base-Backbone interact. energy: -0.173
local terms energy: -93.636780
where:
bonds (distance) C4'-P energy: -16.043
bonds (distance) P-C4' energy: -18.963
flat angles C4'-P-C4' energy: -21.979
flat angles P-C4'-P energy: -11.582
tors. eta vs tors. theta energy: -25.070
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: 1
=====================================
Write number: 318
Temperature: 0.964286
Total energy: -320.386940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.386940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.467235 (E_RNA)
where:
Base-Base interactions energy: -225.114
where: short stacking energy: -91.020
Base-Backbone interact. energy: -0.825
local terms energy: -94.527589
where:
bonds (distance) C4'-P energy: -19.665
bonds (distance) P-C4' energy: -17.384
flat angles C4'-P-C4' energy: -20.136
flat angles P-C4'-P energy: -15.671
tors. eta vs tors. theta energy: -21.672
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: 318
Temperature: 1.028571
Total energy: -322.579089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.579089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.761844 (E_RNA)
where:
Base-Base interactions energy: -238.661
where: short stacking energy: -89.685
Base-Backbone interact. energy: 0.252
local terms energy: -84.352726
where:
bonds (distance) C4'-P energy: -14.180
bonds (distance) P-C4' energy: -19.819
flat angles C4'-P-C4' energy: -17.684
flat angles P-C4'-P energy: -11.026
tors. eta vs tors. theta energy: -21.644
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: 7
=====================================
Write number: 318
Temperature: 1.092857
Total energy: -327.033034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.033034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.139218 (E_RNA)
where:
Base-Base interactions energy: -230.314
where: short stacking energy: -97.928
Base-Backbone interact. energy: -0.579
local terms energy: -96.246624
where:
bonds (distance) C4'-P energy: -18.286
bonds (distance) P-C4' energy: -22.974
flat angles C4'-P-C4' energy: -20.059
flat angles P-C4'-P energy: -10.180
tors. eta vs tors. theta energy: -24.748
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: 6
=====================================
Write number: 318
Temperature: 1.157143
Total energy: -302.749203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.749203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.801648 (E_RNA)
where:
Base-Base interactions energy: -221.459
where: short stacking energy: -90.506
Base-Backbone interact. energy: -0.415
local terms energy: -80.927353
where:
bonds (distance) C4'-P energy: -17.261
bonds (distance) P-C4' energy: -15.980
flat angles C4'-P-C4' energy: -16.518
flat angles P-C4'-P energy: -12.284
tors. eta vs tors. theta energy: -18.883
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: 8
=====================================
Write number: 318
Temperature: 1.221429
Total energy: -300.503380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.503380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.556414 (E_RNA)
where:
Base-Base interactions energy: -211.543
where: short stacking energy: -83.050
Base-Backbone interact. energy: -0.270
local terms energy: -88.743874
where:
bonds (distance) C4'-P energy: -13.780
bonds (distance) P-C4' energy: -19.809
flat angles C4'-P-C4' energy: -21.305
flat angles P-C4'-P energy: -12.208
tors. eta vs tors. theta energy: -21.642
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: 2
=====================================
Write number: 318
Temperature: 1.285714
Total energy: -278.674225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.674225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.757984 (E_RNA)
where:
Base-Base interactions energy: -196.199
where: short stacking energy: -86.588
Base-Backbone interact. energy: 0.596
local terms energy: -83.155486
where:
bonds (distance) C4'-P energy: -16.222
bonds (distance) P-C4' energy: -20.411
flat angles C4'-P-C4' energy: -20.565
flat angles P-C4'-P energy: -7.315
tors. eta vs tors. theta energy: -18.642
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: 3
=====================================
Write number: 318
Temperature: 1.350000
Total energy: -249.147070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.147070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.508583 (E_RNA)
where:
Base-Base interactions energy: -169.738
where: short stacking energy: -55.241
Base-Backbone interact. energy: -0.318
local terms energy: -79.452418
where:
bonds (distance) C4'-P energy: -21.289
bonds (distance) P-C4' energy: -19.356
flat angles C4'-P-C4' energy: -15.285
flat angles P-C4'-P energy: -9.694
tors. eta vs tors. theta energy: -13.829
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: 4
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -338.624253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.624253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.686364 (E_RNA)
where:
Base-Base interactions energy: -239.425
where: short stacking energy: -98.680
Base-Backbone interact. energy: -0.735
local terms energy: -98.526992
where:
bonds (distance) C4'-P energy: -17.094
bonds (distance) P-C4' energy: -17.849
flat angles C4'-P-C4' energy: -22.758
flat angles P-C4'-P energy: -15.373
tors. eta vs tors. theta energy: -25.454
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: 319
Temperature: 0.964286
Total energy: -336.205411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.205411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.660674 (E_RNA)
where:
Base-Base interactions energy: -232.756
where: short stacking energy: -98.351
Base-Backbone interact. energy: -0.778
local terms energy: -103.127421
where:
bonds (distance) C4'-P energy: -21.550
bonds (distance) P-C4' energy: -17.977
flat angles C4'-P-C4' energy: -20.791
flat angles P-C4'-P energy: -16.450
tors. eta vs tors. theta energy: -26.360
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: 3, replica: 1
=====================================
Write number: 319
Temperature: 1.028571
Total energy: -320.641548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.641548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.868370 (E_RNA)
where:
Base-Base interactions energy: -229.864
where: short stacking energy: -85.249
Base-Backbone interact. energy: -0.165
local terms energy: -90.840150
where:
bonds (distance) C4'-P energy: -15.531
bonds (distance) P-C4' energy: -18.423
flat angles C4'-P-C4' energy: -20.407
flat angles P-C4'-P energy: -13.252
tors. eta vs tors. theta energy: -23.228
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: 7
=====================================
Write number: 319
Temperature: 1.092857
Total energy: -317.718199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.718199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.938939 (E_RNA)
where:
Base-Base interactions energy: -221.284
where: short stacking energy: -88.440
Base-Backbone interact. energy: -1.744
local terms energy: -94.911111
where:
bonds (distance) C4'-P energy: -20.209
bonds (distance) P-C4' energy: -19.611
flat angles C4'-P-C4' energy: -19.448
flat angles P-C4'-P energy: -12.086
tors. eta vs tors. theta energy: -23.557
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: 6
=====================================
Write number: 319
Temperature: 1.157143
Total energy: -280.676591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.676591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.730926 (E_RNA)
where:
Base-Base interactions energy: -201.641
where: short stacking energy: -76.339
Base-Backbone interact. energy: -0.321
local terms energy: -78.769094
where:
bonds (distance) C4'-P energy: -15.567
bonds (distance) P-C4' energy: -14.868
flat angles C4'-P-C4' energy: -20.838
flat angles P-C4'-P energy: -12.930
tors. eta vs tors. theta energy: -14.566
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: 319
Temperature: 1.221429
Total energy: -268.637455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.637455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.890727 (E_RNA)
where:
Base-Base interactions energy: -197.702
where: short stacking energy: -83.339
Base-Backbone interact. energy: -0.116
local terms energy: -71.072051
where:
bonds (distance) C4'-P energy: -14.052
bonds (distance) P-C4' energy: -6.442
flat angles C4'-P-C4' energy: -14.040
flat angles P-C4'-P energy: -15.352
tors. eta vs tors. theta energy: -21.186
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 319
Temperature: 1.285714
Total energy: -291.282363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.282363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.460793 (E_RNA)
where:
Base-Base interactions energy: -210.095
where: short stacking energy: -81.762
Base-Backbone interact. energy: -1.230
local terms energy: -80.135797
where:
bonds (distance) C4'-P energy: -11.570
bonds (distance) P-C4' energy: -15.283
flat angles C4'-P-C4' energy: -18.399
flat angles P-C4'-P energy: -17.243
tors. eta vs tors. theta energy: -17.641
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: 8, replica: 3
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -244.864173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.864173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.931955 (E_RNA)
where:
Base-Base interactions energy: -170.711
where: short stacking energy: -66.369
Base-Backbone interact. energy: -0.130
local terms energy: -74.090890
where:
bonds (distance) C4'-P energy: -19.641
bonds (distance) P-C4' energy: -11.272
flat angles C4'-P-C4' energy: -17.854
flat angles P-C4'-P energy: -11.363
tors. eta vs tors. theta energy: -13.961
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: 1, replica: 5
=====================================
Write number: 320
Temperature: 0.900000
Total energy: -337.268907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.268907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.372142 (E_RNA)
where:
Base-Base interactions energy: -239.931
where: short stacking energy: -96.072
Base-Backbone interact. energy: 0.089
local terms energy: -97.530249
where:
bonds (distance) C4'-P energy: -16.763
bonds (distance) P-C4' energy: -20.962
flat angles C4'-P-C4' energy: -21.611
flat angles P-C4'-P energy: -16.788
tors. eta vs tors. theta energy: -21.407
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: 4
=====================================
Write number: 320
Temperature: 0.964286
Total energy: -329.107330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.107330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.125075 (E_RNA)
where:
Base-Base interactions energy: -232.112
where: short stacking energy: -94.436
Base-Backbone interact. energy: -0.659
local terms energy: -96.354365
where:
bonds (distance) C4'-P energy: -19.005
bonds (distance) P-C4' energy: -15.828
flat angles C4'-P-C4' energy: -20.344
flat angles P-C4'-P energy: -16.146
tors. eta vs tors. theta energy: -25.031
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: 320
Temperature: 1.028571
Total energy: -321.380755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.380755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.416572 (E_RNA)
where:
Base-Base interactions energy: -230.071
where: short stacking energy: -83.455
Base-Backbone interact. energy: -0.373
local terms energy: -90.972796
where:
bonds (distance) C4'-P energy: -15.974
bonds (distance) P-C4' energy: -20.390
flat angles C4'-P-C4' energy: -23.152
flat angles P-C4'-P energy: -10.264
tors. eta vs tors. theta energy: -21.194
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: 1
=====================================
Write number: 320
Temperature: 1.092857
Total energy: -320.426861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.426861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.623848 (E_RNA)
where:
Base-Base interactions energy: -231.235
where: short stacking energy: -92.374
Base-Backbone interact. energy: -0.111
local terms energy: -89.278252
where:
bonds (distance) C4'-P energy: -17.783
bonds (distance) P-C4' energy: -20.192
flat angles C4'-P-C4' energy: -15.750
flat angles P-C4'-P energy: -11.377
tors. eta vs tors. theta energy: -24.176
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 320
Temperature: 1.157143
Total energy: -256.758563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.758563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.840328 (E_RNA)
where:
Base-Base interactions energy: -181.651
where: short stacking energy: -74.813
Base-Backbone interact. energy: -0.784
local terms energy: -74.405501
where:
bonds (distance) C4'-P energy: -12.831
bonds (distance) P-C4' energy: -20.478
flat angles C4'-P-C4' energy: -18.219
flat angles P-C4'-P energy: -7.826
tors. eta vs tors. theta energy: -15.052
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: 6
=====================================
Write number: 320
Temperature: 1.221429
Total energy: -277.332339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.332339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.349512 (E_RNA)
where:
Base-Base interactions energy: -207.573
where: short stacking energy: -79.836
Base-Backbone interact. energy: -0.683
local terms energy: -69.093833
where:
bonds (distance) C4'-P energy: -13.852
bonds (distance) P-C4' energy: -16.346
flat angles C4'-P-C4' energy: -10.750
flat angles P-C4'-P energy: -12.231
tors. eta vs tors. theta energy: -15.914
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: 7, replica: 8
=====================================
Write number: 320
Temperature: 1.285714
Total energy: -298.014614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.014614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.092453 (E_RNA)
where:
Base-Base interactions energy: -212.884
where: short stacking energy: -85.143
Base-Backbone interact. energy: -0.089
local terms energy: -85.119433
where:
bonds (distance) C4'-P energy: -13.584
bonds (distance) P-C4' energy: -20.385
flat angles C4'-P-C4' energy: -16.675
flat angles P-C4'-P energy: -13.635
tors. eta vs tors. theta energy: -20.840
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: 8, replica: 3
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -242.882807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.882807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.977140 (E_RNA)
where:
Base-Base interactions energy: -174.881
where: short stacking energy: -68.200
Base-Backbone interact. energy: 0.850
local terms energy: -68.946137
where:
bonds (distance) C4'-P energy: -8.000
bonds (distance) P-C4' energy: -16.815
flat angles C4'-P-C4' energy: -16.517
flat angles P-C4'-P energy: -8.367
tors. eta vs tors. theta energy: -19.247
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: 321
Temperature: 0.900000
Total energy: -339.468609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.468609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.468609 (E_RNA)
where:
Base-Base interactions energy: -244.335
where: short stacking energy: -95.742
Base-Backbone interact. energy: -0.940
local terms energy: -94.194152
where:
bonds (distance) C4'-P energy: -12.682
bonds (distance) P-C4' energy: -21.873
flat angles C4'-P-C4' energy: -21.414
flat angles P-C4'-P energy: -14.140
tors. eta vs tors. theta energy: -24.085
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: 321
Temperature: 0.964286
Total energy: -336.110808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.110808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.155187 (E_RNA)
where:
Base-Base interactions energy: -234.058
where: short stacking energy: -91.534
Base-Backbone interact. energy: -0.765
local terms energy: -101.332344
where:
bonds (distance) C4'-P energy: -20.991
bonds (distance) P-C4' energy: -21.504
flat angles C4'-P-C4' energy: -19.781
flat angles P-C4'-P energy: -13.947
tors. eta vs tors. theta energy: -25.110
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: 321
Temperature: 1.028571
Total energy: -313.742058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.742058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.872895 (E_RNA)
where:
Base-Base interactions energy: -215.843
where: short stacking energy: -89.871
Base-Backbone interact. energy: -0.760
local terms energy: -97.269374
where:
bonds (distance) C4'-P energy: -18.888
bonds (distance) P-C4' energy: -17.706
flat angles C4'-P-C4' energy: -23.445
flat angles P-C4'-P energy: -16.008
tors. eta vs tors. theta energy: -21.223
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 321
Temperature: 1.092857
Total energy: -317.586475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.586475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.673997 (E_RNA)
where:
Base-Base interactions energy: -223.227
where: short stacking energy: -88.097
Base-Backbone interact. energy: -0.439
local terms energy: -94.007818
where:
bonds (distance) C4'-P energy: -12.561
bonds (distance) P-C4' energy: -20.323
flat angles C4'-P-C4' energy: -21.249
flat angles P-C4'-P energy: -14.728
tors. eta vs tors. theta energy: -25.148
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: 2
=====================================
Write number: 321
Temperature: 1.157143
Total energy: -277.990201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.990201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.613667 (E_RNA)
where:
Base-Base interactions energy: -192.699
where: short stacking energy: -85.599
Base-Backbone interact. energy: -0.012
local terms energy: -85.903201
where:
bonds (distance) C4'-P energy: -13.739
bonds (distance) P-C4' energy: -20.521
flat angles C4'-P-C4' energy: -19.560
flat angles P-C4'-P energy: -9.452
tors. eta vs tors. theta energy: -22.631
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 321
Temperature: 1.221429
Total energy: -282.768451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.768451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.833049 (E_RNA)
where:
Base-Base interactions energy: -215.995
where: short stacking energy: -82.059
Base-Backbone interact. energy: -1.337
local terms energy: -65.500583
where:
bonds (distance) C4'-P energy: -6.461
bonds (distance) P-C4' energy: -11.959
flat angles C4'-P-C4' energy: -24.078
flat angles P-C4'-P energy: -2.283
tors. eta vs tors. theta energy: -20.720
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: 6
=====================================
Write number: 321
Temperature: 1.285714
Total energy: -281.490105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.490105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.781075 (E_RNA)
where:
Base-Base interactions energy: -196.507
where: short stacking energy: -74.380
Base-Backbone interact. energy: -0.231
local terms energy: -85.043298
where:
bonds (distance) C4'-P energy: -16.718
bonds (distance) P-C4' energy: -16.912
flat angles C4'-P-C4' energy: -19.136
flat angles P-C4'-P energy: -14.195
tors. eta vs tors. theta energy: -18.082
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: 321
Temperature: 1.350000
Total energy: -233.994752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.994752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.438440 (E_RNA)
where:
Base-Base interactions energy: -152.645
where: short stacking energy: -67.699
Base-Backbone interact. energy: -0.030
local terms energy: -81.763247
where:
bonds (distance) C4'-P energy: -20.358
bonds (distance) P-C4' energy: -19.685
flat angles C4'-P-C4' energy: -14.589
flat angles P-C4'-P energy: -11.835
tors. eta vs tors. theta energy: -15.298
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: 1, replica: 7
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -334.121083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.121083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.358948 (E_RNA)
where:
Base-Base interactions energy: -236.451
where: short stacking energy: -91.953
Base-Backbone interact. energy: 0.053
local terms energy: -97.961168
where:
bonds (distance) C4'-P energy: -17.525
bonds (distance) P-C4' energy: -21.027
flat angles C4'-P-C4' energy: -20.371
flat angles P-C4'-P energy: -14.085
tors. eta vs tors. theta energy: -24.954
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: 322
Temperature: 0.964286
Total energy: -340.461622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.461622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.498577 (E_RNA)
where:
Base-Base interactions energy: -249.587
where: short stacking energy: -93.040
Base-Backbone interact. energy: -0.400
local terms energy: -90.511502
where:
bonds (distance) C4'-P energy: -19.360
bonds (distance) P-C4' energy: -13.445
flat angles C4'-P-C4' energy: -19.860
flat angles P-C4'-P energy: -14.027
tors. eta vs tors. theta energy: -23.820
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 322
Temperature: 1.028571
Total energy: -300.624683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.624683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.710600 (E_RNA)
where:
Base-Base interactions energy: -207.383
where: short stacking energy: -72.838
Base-Backbone interact. energy: -0.534
local terms energy: -92.793743
where:
bonds (distance) C4'-P energy: -18.959
bonds (distance) P-C4' energy: -20.443
flat angles C4'-P-C4' energy: -17.169
flat angles P-C4'-P energy: -13.758
tors. eta vs tors. theta energy: -22.465
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: 1
=====================================
Write number: 322
Temperature: 1.092857
Total energy: -298.749938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.749938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.778832 (E_RNA)
where:
Base-Base interactions energy: -219.112
where: short stacking energy: -83.782
Base-Backbone interact. energy: -0.740
local terms energy: -78.926244
where:
bonds (distance) C4'-P energy: -14.498
bonds (distance) P-C4' energy: -14.261
flat angles C4'-P-C4' energy: -20.820
flat angles P-C4'-P energy: -10.340
tors. eta vs tors. theta energy: -19.007
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: 8
=====================================
Write number: 322
Temperature: 1.157143
Total energy: -293.641779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.641779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.688006 (E_RNA)
where:
Base-Base interactions energy: -213.258
where: short stacking energy: -78.345
Base-Backbone interact. energy: 1.436
local terms energy: -81.866183
where:
bonds (distance) C4'-P energy: -20.705
bonds (distance) P-C4' energy: -16.835
flat angles C4'-P-C4' energy: -19.049
flat angles P-C4'-P energy: -8.526
tors. eta vs tors. theta energy: -16.751
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: 2
=====================================
Write number: 322
Temperature: 1.221429
Total energy: -276.816040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.816040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.027682 (E_RNA)
where:
Base-Base interactions energy: -195.291
where: short stacking energy: -79.295
Base-Backbone interact. energy: 0.403
local terms energy: -82.139351
where:
bonds (distance) C4'-P energy: -19.634
bonds (distance) P-C4' energy: -18.748
flat angles C4'-P-C4' energy: -15.292
flat angles P-C4'-P energy: -13.794
tors. eta vs tors. theta energy: -14.672
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: 322
Temperature: 1.285714
Total energy: -231.308217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.308217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.819984 (E_RNA)
where:
Base-Base interactions energy: -157.573
where: short stacking energy: -62.020
Base-Backbone interact. energy: -0.136
local terms energy: -74.110946
where:
bonds (distance) C4'-P energy: -13.472
bonds (distance) P-C4' energy: -16.008
flat angles C4'-P-C4' energy: -19.014
flat angles P-C4'-P energy: -13.287
tors. eta vs tors. theta energy: -12.331
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 322
Temperature: 1.350000
Total energy: -282.284845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.284845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.284845 (E_RNA)
where:
Base-Base interactions energy: -201.066
where: short stacking energy: -69.607
Base-Backbone interact. energy: -1.344
local terms energy: -79.875134
where:
bonds (distance) C4'-P energy: -10.972
bonds (distance) P-C4' energy: -16.260
flat angles C4'-P-C4' energy: -18.238
flat angles P-C4'-P energy: -12.044
tors. eta vs tors. theta energy: -22.360
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: 1, replica: 7
=====================================
Write number: 323
Temperature: 0.900000
Total energy: -325.307885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.307885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.415468 (E_RNA)
where:
Base-Base interactions energy: -231.125
where: short stacking energy: -84.875
Base-Backbone interact. energy: -0.607
local terms energy: -93.684046
where:
bonds (distance) C4'-P energy: -22.022
bonds (distance) P-C4' energy: -18.596
flat angles C4'-P-C4' energy: -20.698
flat angles P-C4'-P energy: -9.197
tors. eta vs tors. theta energy: -23.172
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: 323
Temperature: 0.964286
Total energy: -340.397157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.397157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.402060 (E_RNA)
where:
Base-Base interactions energy: -243.364
where: short stacking energy: -103.291
Base-Backbone interact. energy: -1.312
local terms energy: -95.726229
where:
bonds (distance) C4'-P energy: -18.159
bonds (distance) P-C4' energy: -18.615
flat angles C4'-P-C4' energy: -19.540
flat angles P-C4'-P energy: -14.305
tors. eta vs tors. theta energy: -25.107
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: 323
Temperature: 1.028571
Total energy: -326.280664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.280664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.574712 (E_RNA)
where:
Base-Base interactions energy: -229.803
where: short stacking energy: -93.718
Base-Backbone interact. energy: -0.745
local terms energy: -96.026707
where:
bonds (distance) C4'-P energy: -20.387
bonds (distance) P-C4' energy: -15.486
flat angles C4'-P-C4' energy: -20.089
flat angles P-C4'-P energy: -15.514
tors. eta vs tors. theta energy: -24.551
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 323
Temperature: 1.092857
Total energy: -302.592210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.592210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.614917 (E_RNA)
where:
Base-Base interactions energy: -216.474
where: short stacking energy: -82.578
Base-Backbone interact. energy: -1.420
local terms energy: -84.721602
where:
bonds (distance) C4'-P energy: -16.363
bonds (distance) P-C4' energy: -19.046
flat angles C4'-P-C4' energy: -17.413
flat angles P-C4'-P energy: -12.912
tors. eta vs tors. theta energy: -18.988
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: 5, replica: 8
=====================================
Write number: 323
Temperature: 1.157143
Total energy: -304.110589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.110589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.510711 (E_RNA)
where:
Base-Base interactions energy: -210.300
where: short stacking energy: -82.924
Base-Backbone interact. energy: -1.833
local terms energy: -92.377668
where:
bonds (distance) C4'-P energy: -18.524
bonds (distance) P-C4' energy: -19.915
flat angles C4'-P-C4' energy: -16.045
flat angles P-C4'-P energy: -17.303
tors. eta vs tors. theta energy: -20.591
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: 2
=====================================
Write number: 323
Temperature: 1.221429
Total energy: -277.487500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.487500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.487500 (E_RNA)
where:
Base-Base interactions energy: -197.338
where: short stacking energy: -81.589
Base-Backbone interact. energy: -0.160
local terms energy: -79.989505
where:
bonds (distance) C4'-P energy: -15.087
bonds (distance) P-C4' energy: -18.707
flat angles C4'-P-C4' energy: -20.108
flat angles P-C4'-P energy: -10.590
tors. eta vs tors. theta energy: -15.497
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: 323
Temperature: 1.285714
Total energy: -239.422631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.422631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.649820 (E_RNA)
where:
Base-Base interactions energy: -163.091
where: short stacking energy: -60.283
Base-Backbone interact. energy: -0.320
local terms energy: -78.239063
where:
bonds (distance) C4'-P energy: -15.174
bonds (distance) P-C4' energy: -14.376
flat angles C4'-P-C4' energy: -17.312
flat angles P-C4'-P energy: -18.222
tors. eta vs tors. theta energy: -13.155
Dist. restrs. and SS energy: 2.227 (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: 6
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -269.711860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.711860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.941948 (E_RNA)
where:
Base-Base interactions energy: -188.595
where: short stacking energy: -70.124
Base-Backbone interact. energy: 0.970
local terms energy: -82.317050
where:
bonds (distance) C4'-P energy: -16.955
bonds (distance) P-C4' energy: -19.205
flat angles C4'-P-C4' energy: -18.786
flat angles P-C4'-P energy: -10.261
tors. eta vs tors. theta energy: -17.110
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: 7
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -326.479948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.479948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.590688 (E_RNA)
where:
Base-Base interactions energy: -232.618
where: short stacking energy: -96.010
Base-Backbone interact. energy: -1.061
local terms energy: -92.912623
where:
bonds (distance) C4'-P energy: -19.106
bonds (distance) P-C4' energy: -15.319
flat angles C4'-P-C4' energy: -21.456
flat angles P-C4'-P energy: -14.262
tors. eta vs tors. theta energy: -22.769
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: 5
=====================================
Write number: 324
Temperature: 0.964286
Total energy: -340.118446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.118446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.307142 (E_RNA)
where:
Base-Base interactions energy: -246.812
where: short stacking energy: -100.440
Base-Backbone interact. energy: 0.852
local terms energy: -94.347378
where:
bonds (distance) C4'-P energy: -16.644
bonds (distance) P-C4' energy: -21.168
flat angles C4'-P-C4' energy: -20.912
flat angles P-C4'-P energy: -13.714
tors. eta vs tors. theta energy: -21.910
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: 4
=====================================
Write number: 324
Temperature: 1.028571
Total energy: -323.956477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.956477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.072309 (E_RNA)
where:
Base-Base interactions energy: -225.873
where: short stacking energy: -84.255
Base-Backbone interact. energy: -0.999
local terms energy: -97.200592
where:
bonds (distance) C4'-P energy: -19.860
bonds (distance) P-C4' energy: -19.976
flat angles C4'-P-C4' energy: -19.680
flat angles P-C4'-P energy: -14.180
tors. eta vs tors. theta energy: -23.506
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: 324
Temperature: 1.092857
Total energy: -295.560079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.560079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.560079 (E_RNA)
where:
Base-Base interactions energy: -213.766
where: short stacking energy: -79.476
Base-Backbone interact. energy: 0.696
local terms energy: -82.490697
where:
bonds (distance) C4'-P energy: -16.515
bonds (distance) P-C4' energy: -18.779
flat angles C4'-P-C4' energy: -17.672
flat angles P-C4'-P energy: -9.301
tors. eta vs tors. theta energy: -20.223
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 324
Temperature: 1.157143
Total energy: -317.260408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.260408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.299443 (E_RNA)
where:
Base-Base interactions energy: -230.977
where: short stacking energy: -88.484
Base-Backbone interact. energy: -0.127
local terms energy: -86.195104
where:
bonds (distance) C4'-P energy: -14.919
bonds (distance) P-C4' energy: -23.173
flat angles C4'-P-C4' energy: -17.567
flat angles P-C4'-P energy: -10.939
tors. eta vs tors. theta energy: -19.598
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: 2
=====================================
Write number: 324
Temperature: 1.221429
Total energy: -290.500775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.500775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.522173 (E_RNA)
where:
Base-Base interactions energy: -199.959
where: short stacking energy: -76.945
Base-Backbone interact. energy: -0.511
local terms energy: -90.052218
where:
bonds (distance) C4'-P energy: -18.965
bonds (distance) P-C4' energy: -20.198
flat angles C4'-P-C4' energy: -17.902
flat angles P-C4'-P energy: -11.148
tors. eta vs tors. theta energy: -21.838
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: 6
=====================================
Write number: 324
Temperature: 1.285714
Total energy: -267.808422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.808422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.927865 (E_RNA)
where:
Base-Base interactions energy: -198.237
where: short stacking energy: -70.555
Base-Backbone interact. energy: 0.799
local terms energy: -70.489433
where:
bonds (distance) C4'-P energy: -14.810
bonds (distance) P-C4' energy: -12.038
flat angles C4'-P-C4' energy: -21.365
flat angles P-C4'-P energy: -5.385
tors. eta vs tors. theta energy: -16.892
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: 324
Temperature: 1.350000
Total energy: -227.945034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.945034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.096414 (E_RNA)
where:
Base-Base interactions energy: -154.940
where: short stacking energy: -49.888
Base-Backbone interact. energy: -0.296
local terms energy: -73.860846
where:
bonds (distance) C4'-P energy: -15.705
bonds (distance) P-C4' energy: -18.822
flat angles C4'-P-C4' energy: -16.050
flat angles P-C4'-P energy: -12.505
tors. eta vs tors. theta energy: -10.779
Dist. restrs. and SS energy: 1.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -323.954270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.954270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.003980 (E_RNA)
where:
Base-Base interactions energy: -231.785
where: short stacking energy: -97.872
Base-Backbone interact. energy: -0.731
local terms energy: -91.487364
where:
bonds (distance) C4'-P energy: -17.425
bonds (distance) P-C4' energy: -17.850
flat angles C4'-P-C4' energy: -17.836
flat angles P-C4'-P energy: -14.086
tors. eta vs tors. theta energy: -24.290
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: 325
Temperature: 0.964286
Total energy: -327.511417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.511417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.553075 (E_RNA)
where:
Base-Base interactions energy: -242.502
where: short stacking energy: -95.930
Base-Backbone interact. energy: 0.618
local terms energy: -85.668960
where:
bonds (distance) C4'-P energy: -20.060
bonds (distance) P-C4' energy: -13.212
flat angles C4'-P-C4' energy: -17.536
flat angles P-C4'-P energy: -10.409
tors. eta vs tors. theta energy: -24.453
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: 4
=====================================
Write number: 325
Temperature: 1.028571
Total energy: -309.862234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.862234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.029673 (E_RNA)
where:
Base-Base interactions energy: -220.429
where: short stacking energy: -92.382
Base-Backbone interact. energy: -1.018
local terms energy: -88.582585
where:
bonds (distance) C4'-P energy: -16.147
bonds (distance) P-C4' energy: -19.909
flat angles C4'-P-C4' energy: -19.769
flat angles P-C4'-P energy: -10.870
tors. eta vs tors. theta energy: -21.887
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: 1
=====================================
Write number: 325
Temperature: 1.092857
Total energy: -307.626778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.626778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.837898 (E_RNA)
where:
Base-Base interactions energy: -218.886
where: short stacking energy: -84.484
Base-Backbone interact. energy: -1.046
local terms energy: -87.905019
where:
bonds (distance) C4'-P energy: -17.380
bonds (distance) P-C4' energy: -21.205
flat angles C4'-P-C4' energy: -22.223
flat angles P-C4'-P energy: -4.038
tors. eta vs tors. theta energy: -23.059
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: 8
=====================================
Write number: 325
Temperature: 1.157143
Total energy: -287.519758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.519758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.596586 (E_RNA)
where:
Base-Base interactions energy: -200.445
where: short stacking energy: -73.371
Base-Backbone interact. energy: -0.384
local terms energy: -86.768024
where:
bonds (distance) C4'-P energy: -21.695
bonds (distance) P-C4' energy: -18.796
flat angles C4'-P-C4' energy: -19.535
flat angles P-C4'-P energy: -11.406
tors. eta vs tors. theta energy: -15.336
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: 6, replica: 6
=====================================
Write number: 325
Temperature: 1.221429
Total energy: -291.418150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.418150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.634960 (E_RNA)
where:
Base-Base interactions energy: -213.154
where: short stacking energy: -81.883
Base-Backbone interact. energy: -1.382
local terms energy: -77.098780
where:
bonds (distance) C4'-P energy: -11.581
bonds (distance) P-C4' energy: -16.577
flat angles C4'-P-C4' energy: -17.721
flat angles P-C4'-P energy: -13.129
tors. eta vs tors. theta energy: -18.090
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: 7, replica: 2
=====================================
Write number: 325
Temperature: 1.285714
Total energy: -278.544333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.544333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.549763 (E_RNA)
where:
Base-Base interactions energy: -201.797
where: short stacking energy: -73.668
Base-Backbone interact. energy: 0.475
local terms energy: -77.227806
where:
bonds (distance) C4'-P energy: -16.301
bonds (distance) P-C4' energy: -15.229
flat angles C4'-P-C4' energy: -21.963
flat angles P-C4'-P energy: -9.185
tors. eta vs tors. theta energy: -14.550
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: 8, replica: 3
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -250.269456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.269456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.275316 (E_RNA)
where:
Base-Base interactions energy: -179.901
where: short stacking energy: -69.689
Base-Backbone interact. energy: 0.131
local terms energy: -70.504737
where:
bonds (distance) C4'-P energy: -12.414
bonds (distance) P-C4' energy: -18.545
flat angles C4'-P-C4' energy: -15.027
flat angles P-C4'-P energy: -11.944
tors. eta vs tors. theta energy: -12.576
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: 5
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -330.778466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.778466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.890947 (E_RNA)
where:
Base-Base interactions energy: -240.105
where: short stacking energy: -91.312
Base-Backbone interact. energy: -1.421
local terms energy: -89.364127
where:
bonds (distance) C4'-P energy: -17.433
bonds (distance) P-C4' energy: -17.935
flat angles C4'-P-C4' energy: -13.913
flat angles P-C4'-P energy: -16.099
tors. eta vs tors. theta energy: -23.984
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: 326
Temperature: 0.964286
Total energy: -324.754638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.754638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.836360 (E_RNA)
where:
Base-Base interactions energy: -231.926
where: short stacking energy: -87.260
Base-Backbone interact. energy: -1.476
local terms energy: -91.434356
where:
bonds (distance) C4'-P energy: -17.856
bonds (distance) P-C4' energy: -15.535
flat angles C4'-P-C4' energy: -17.827
flat angles P-C4'-P energy: -16.520
tors. eta vs tors. theta energy: -23.695
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: 1
=====================================
Write number: 326
Temperature: 1.028571
Total energy: -307.167413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.167413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.390149 (E_RNA)
where:
Base-Base interactions energy: -215.063
where: short stacking energy: -91.514
Base-Backbone interact. energy: -0.426
local terms energy: -91.901259
where:
bonds (distance) C4'-P energy: -17.855
bonds (distance) P-C4' energy: -14.264
flat angles C4'-P-C4' energy: -22.234
flat angles P-C4'-P energy: -13.623
tors. eta vs tors. theta energy: -23.925
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 326
Temperature: 1.092857
Total energy: -306.378616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.378616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.446372 (E_RNA)
where:
Base-Base interactions energy: -216.705
where: short stacking energy: -81.777
Base-Backbone interact. energy: -0.856
local terms energy: -88.885717
where:
bonds (distance) C4'-P energy: -22.875
bonds (distance) P-C4' energy: -17.788
flat angles C4'-P-C4' energy: -19.521
flat angles P-C4'-P energy: -9.563
tors. eta vs tors. theta energy: -19.139
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: 6
=====================================
Write number: 326
Temperature: 1.157143
Total energy: -308.967047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.967047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.092219 (E_RNA)
where:
Base-Base interactions energy: -221.461
where: short stacking energy: -89.298
Base-Backbone interact. energy: -1.386
local terms energy: -86.245437
where:
bonds (distance) C4'-P energy: -15.365
bonds (distance) P-C4' energy: -16.620
flat angles C4'-P-C4' energy: -20.140
flat angles P-C4'-P energy: -11.515
tors. eta vs tors. theta energy: -22.607
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: 6, replica: 8
=====================================
Write number: 326
Temperature: 1.221429
Total energy: -281.147924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.147924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.202853 (E_RNA)
where:
Base-Base interactions energy: -200.074
where: short stacking energy: -73.821
Base-Backbone interact. energy: -0.836
local terms energy: -80.292869
where:
bonds (distance) C4'-P energy: -15.000
bonds (distance) P-C4' energy: -20.639
flat angles C4'-P-C4' energy: -13.808
flat angles P-C4'-P energy: -13.907
tors. eta vs tors. theta energy: -16.938
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: 326
Temperature: 1.285714
Total energy: -252.763246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.763246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.079935 (E_RNA)
where:
Base-Base interactions energy: -175.821
where: short stacking energy: -64.780
Base-Backbone interact. energy: -0.090
local terms energy: -77.169268
where:
bonds (distance) C4'-P energy: -14.748
bonds (distance) P-C4' energy: -20.415
flat angles C4'-P-C4' energy: -15.283
flat angles P-C4'-P energy: -10.394
tors. eta vs tors. theta energy: -16.329
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: 2
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -270.135345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.135345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.185452 (E_RNA)
where:
Base-Base interactions energy: -197.926
where: short stacking energy: -66.371
Base-Backbone interact. energy: -0.516
local terms energy: -71.743768
where:
bonds (distance) C4'-P energy: -13.916
bonds (distance) P-C4' energy: -17.838
flat angles C4'-P-C4' energy: -15.730
flat angles P-C4'-P energy: -10.125
tors. eta vs tors. theta energy: -14.135
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: 1, replica: 5
=====================================
Write number: 327
Temperature: 0.900000
Total energy: -336.132103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.132103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.330054 (E_RNA)
where:
Base-Base interactions energy: -235.836
where: short stacking energy: -89.641
Base-Backbone interact. energy: -0.582
local terms energy: -99.911895
where:
bonds (distance) C4'-P energy: -21.542
bonds (distance) P-C4' energy: -19.656
flat angles C4'-P-C4' energy: -15.867
flat angles P-C4'-P energy: -17.753
tors. eta vs tors. theta energy: -25.094
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: 7
=====================================
Write number: 327
Temperature: 0.964286
Total energy: -326.546455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.546455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.662047 (E_RNA)
where:
Base-Base interactions energy: -231.900
where: short stacking energy: -90.849
Base-Backbone interact. energy: -0.504
local terms energy: -94.258123
where:
bonds (distance) C4'-P energy: -17.997
bonds (distance) P-C4' energy: -24.445
flat angles C4'-P-C4' energy: -16.764
flat angles P-C4'-P energy: -13.362
tors. eta vs tors. theta energy: -21.690
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: 3, replica: 1
=====================================
Write number: 327
Temperature: 1.028571
Total energy: -312.611618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.611618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.854790 (E_RNA)
where:
Base-Base interactions energy: -231.490
where: short stacking energy: -91.221
Base-Backbone interact. energy: -1.170
local terms energy: -80.194252
where:
bonds (distance) C4'-P energy: -16.477
bonds (distance) P-C4' energy: -16.801
flat angles C4'-P-C4' energy: -16.503
flat angles P-C4'-P energy: -11.081
tors. eta vs tors. theta energy: -19.332
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: 4, replica: 6
=====================================
Write number: 327
Temperature: 1.092857
Total energy: -306.289147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.289147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.376708 (E_RNA)
where:
Base-Base interactions energy: -218.303
where: short stacking energy: -86.591
Base-Backbone interact. energy: -0.227
local terms energy: -87.847045
where:
bonds (distance) C4'-P energy: -14.515
bonds (distance) P-C4' energy: -22.222
flat angles C4'-P-C4' energy: -17.921
flat angles P-C4'-P energy: -12.976
tors. eta vs tors. theta energy: -20.213
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: 4
=====================================
Write number: 327
Temperature: 1.157143
Total energy: -290.249372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.249372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.275480 (E_RNA)
where:
Base-Base interactions energy: -209.833
where: short stacking energy: -80.206
Base-Backbone interact. energy: 1.725
local terms energy: -82.167348
where:
bonds (distance) C4'-P energy: -16.239
bonds (distance) P-C4' energy: -19.058
flat angles C4'-P-C4' energy: -16.990
flat angles P-C4'-P energy: -13.172
tors. eta vs tors. theta energy: -16.709
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 327
Temperature: 1.221429
Total energy: -289.140767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.140767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.304177 (E_RNA)
where:
Base-Base interactions energy: -211.734
where: short stacking energy: -76.812
Base-Backbone interact. energy: -0.485
local terms energy: -77.084760
where:
bonds (distance) C4'-P energy: -4.933
bonds (distance) P-C4' energy: -21.436
flat angles C4'-P-C4' energy: -18.927
flat angles P-C4'-P energy: -13.864
tors. eta vs tors. theta energy: -17.924
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: 7, replica: 3
=====================================
Write number: 327
Temperature: 1.285714
Total energy: -247.559136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.559136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.983593 (E_RNA)
where:
Base-Base interactions energy: -174.217
where: short stacking energy: -64.480
Base-Backbone interact. energy: -0.440
local terms energy: -73.326625
where:
bonds (distance) C4'-P energy: -15.765
bonds (distance) P-C4' energy: -20.550
flat angles C4'-P-C4' energy: -13.545
flat angles P-C4'-P energy: -9.713
tors. eta vs tors. theta energy: -13.753
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: 8, replica: 2
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -254.710597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.710597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.853827 (E_RNA)
where:
Base-Base interactions energy: -182.161
where: short stacking energy: -72.615
Base-Backbone interact. energy: -0.742
local terms energy: -71.950709
where:
bonds (distance) C4'-P energy: -15.013
bonds (distance) P-C4' energy: -17.246
flat angles C4'-P-C4' energy: -16.043
flat angles P-C4'-P energy: -6.498
tors. eta vs tors. theta energy: -17.150
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: 1, replica: 7
=====================================
Write number: 328
Temperature: 0.900000
Total energy: -330.918382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.918382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.004061 (E_RNA)
where:
Base-Base interactions energy: -239.770
where: short stacking energy: -90.127
Base-Backbone interact. energy: -0.631
local terms energy: -90.603529
where:
bonds (distance) C4'-P energy: -12.634
bonds (distance) P-C4' energy: -22.035
flat angles C4'-P-C4' energy: -19.469
flat angles P-C4'-P energy: -14.309
tors. eta vs tors. theta energy: -22.157
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: 328
Temperature: 0.964286
Total energy: -332.114600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.114600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.132995 (E_RNA)
where:
Base-Base interactions energy: -246.986
where: short stacking energy: -96.545
Base-Backbone interact. energy: -0.720
local terms energy: -84.427483
where:
bonds (distance) C4'-P energy: -16.036
bonds (distance) P-C4' energy: -14.733
flat angles C4'-P-C4' energy: -14.850
flat angles P-C4'-P energy: -13.485
tors. eta vs tors. theta energy: -25.324
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: 1
=====================================
Write number: 328
Temperature: 1.028571
Total energy: -325.341351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.341351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.506517 (E_RNA)
where:
Base-Base interactions energy: -227.537
where: short stacking energy: -94.313
Base-Backbone interact. energy: -0.757
local terms energy: -97.212477
where:
bonds (distance) C4'-P energy: -16.354
bonds (distance) P-C4' energy: -19.992
flat angles C4'-P-C4' energy: -24.654
flat angles P-C4'-P energy: -15.973
tors. eta vs tors. theta energy: -20.240
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: 328
Temperature: 1.092857
Total energy: -313.031473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.031473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.244444 (E_RNA)
where:
Base-Base interactions energy: -220.660
where: short stacking energy: -88.239
Base-Backbone interact. energy: -0.728
local terms energy: -91.855736
where:
bonds (distance) C4'-P energy: -21.354
bonds (distance) P-C4' energy: -21.669
flat angles C4'-P-C4' energy: -18.708
flat angles P-C4'-P energy: -6.792
tors. eta vs tors. theta energy: -23.332
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: 8
=====================================
Write number: 328
Temperature: 1.157143
Total energy: -311.962645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.962645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.244443 (E_RNA)
where:
Base-Base interactions energy: -223.239
where: short stacking energy: -89.320
Base-Backbone interact. energy: -1.721
local terms energy: -87.284502
where:
bonds (distance) C4'-P energy: -15.919
bonds (distance) P-C4' energy: -20.597
flat angles C4'-P-C4' energy: -17.032
flat angles P-C4'-P energy: -11.116
tors. eta vs tors. theta energy: -22.620
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 328
Temperature: 1.221429
Total energy: -294.308829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.308829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.418898 (E_RNA)
where:
Base-Base interactions energy: -208.172
where: short stacking energy: -84.292
Base-Backbone interact. energy: -0.689
local terms energy: -85.557410
where:
bonds (distance) C4'-P energy: -13.015
bonds (distance) P-C4' energy: -14.864
flat angles C4'-P-C4' energy: -22.420
flat angles P-C4'-P energy: -15.421
tors. eta vs tors. theta energy: -19.836
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: 7, replica: 3
=====================================
Write number: 328
Temperature: 1.285714
Total energy: -269.356200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.356200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.498820 (E_RNA)
where:
Base-Base interactions energy: -194.653
where: short stacking energy: -77.271
Base-Backbone interact. energy: 0.825
local terms energy: -75.670236
where:
bonds (distance) C4'-P energy: -12.678
bonds (distance) P-C4' energy: -18.982
flat angles C4'-P-C4' energy: -20.539
flat angles P-C4'-P energy: -5.390
tors. eta vs tors. theta energy: -18.081
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: 2
=====================================
Write number: 328
Temperature: 1.350000
Total energy: -260.102073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.102073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.334555 (E_RNA)
where:
Base-Base interactions energy: -187.222
where: short stacking energy: -64.623
Base-Backbone interact. energy: -0.276
local terms energy: -72.836680
where:
bonds (distance) C4'-P energy: -15.728
bonds (distance) P-C4' energy: -19.750
flat angles C4'-P-C4' energy: -15.981
flat angles P-C4'-P energy: -4.783
tors. eta vs tors. theta energy: -16.596
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: 1, replica: 7
=====================================
Write number: 329
Temperature: 0.900000
Total energy: -340.369549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.369549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.408728 (E_RNA)
where:
Base-Base interactions energy: -241.717
where: short stacking energy: -100.476
Base-Backbone interact. energy: -0.590
local terms energy: -98.101527
where:
bonds (distance) C4'-P energy: -21.691
bonds (distance) P-C4' energy: -20.869
flat angles C4'-P-C4' energy: -17.935
flat angles P-C4'-P energy: -13.392
tors. eta vs tors. theta energy: -24.214
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: 329
Temperature: 0.964286
Total energy: -335.018701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.018701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.031723 (E_RNA)
where:
Base-Base interactions energy: -233.198
where: short stacking energy: -92.061
Base-Backbone interact. energy: -1.063
local terms energy: -100.771290
where:
bonds (distance) C4'-P energy: -15.877
bonds (distance) P-C4' energy: -24.209
flat angles C4'-P-C4' energy: -21.561
flat angles P-C4'-P energy: -13.423
tors. eta vs tors. theta energy: -25.702
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: 1
=====================================
Write number: 329
Temperature: 1.028571
Total energy: -320.060331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.060331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.247221 (E_RNA)
where:
Base-Base interactions energy: -226.966
where: short stacking energy: -87.696
Base-Backbone interact. energy: -0.393
local terms energy: -92.888213
where:
bonds (distance) C4'-P energy: -17.451
bonds (distance) P-C4' energy: -17.491
flat angles C4'-P-C4' energy: -20.735
flat angles P-C4'-P energy: -14.390
tors. eta vs tors. theta energy: -22.821
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: 329
Temperature: 1.092857
Total energy: -298.580883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.580883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.913212 (E_RNA)
where:
Base-Base interactions energy: -208.471
where: short stacking energy: -79.512
Base-Backbone interact. energy: -0.231
local terms energy: -90.211242
where:
bonds (distance) C4'-P energy: -17.926
bonds (distance) P-C4' energy: -20.753
flat angles C4'-P-C4' energy: -18.507
flat angles P-C4'-P energy: -13.497
tors. eta vs tors. theta energy: -19.528
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 329
Temperature: 1.157143
Total energy: -310.099035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.099035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.410965 (E_RNA)
where:
Base-Base interactions energy: -219.183
where: short stacking energy: -90.308
Base-Backbone interact. energy: -0.291
local terms energy: -90.937119
where:
bonds (distance) C4'-P energy: -12.462
bonds (distance) P-C4' energy: -20.384
flat angles C4'-P-C4' energy: -20.238
flat angles P-C4'-P energy: -13.643
tors. eta vs tors. theta energy: -24.210
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: 6, replica: 3
=====================================
Write number: 329
Temperature: 1.221429
Total energy: -289.983333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.983333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.193050 (E_RNA)
where:
Base-Base interactions energy: -206.634
where: short stacking energy: -85.054
Base-Backbone interact. energy: -0.580
local terms energy: -82.978834
where:
bonds (distance) C4'-P energy: -15.024
bonds (distance) P-C4' energy: -20.795
flat angles C4'-P-C4' energy: -18.991
flat angles P-C4'-P energy: -10.855
tors. eta vs tors. theta energy: -17.313
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: 4
=====================================
Write number: 329
Temperature: 1.285714
Total energy: -289.160457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.160457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.183192 (E_RNA)
where:
Base-Base interactions energy: -208.221
where: short stacking energy: -77.898
Base-Backbone interact. energy: -0.437
local terms energy: -80.524544
where:
bonds (distance) C4'-P energy: -10.273
bonds (distance) P-C4' energy: -19.080
flat angles C4'-P-C4' energy: -16.701
flat angles P-C4'-P energy: -13.563
tors. eta vs tors. theta energy: -20.907
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: 2
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -257.659004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.659004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.970651 (E_RNA)
where:
Base-Base interactions energy: -185.014
where: short stacking energy: -68.788
Base-Backbone interact. energy: 2.686
local terms energy: -75.642898
where:
bonds (distance) C4'-P energy: -17.584
bonds (distance) P-C4' energy: -15.759
flat angles C4'-P-C4' energy: -15.369
flat angles P-C4'-P energy: -8.639
tors. eta vs tors. theta energy: -18.292
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: 1, replica: 7
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -342.197485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.197485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.449553 (E_RNA)
where:
Base-Base interactions energy: -240.318
where: short stacking energy: -95.065
Base-Backbone interact. energy: -0.792
local terms energy: -101.339333
where:
bonds (distance) C4'-P energy: -14.761
bonds (distance) P-C4' energy: -22.440
flat angles C4'-P-C4' energy: -20.921
flat angles P-C4'-P energy: -16.454
tors. eta vs tors. theta energy: -26.763
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 330
Temperature: 0.964286
Total energy: -325.435653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.435653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.476991 (E_RNA)
where:
Base-Base interactions energy: -240.033
where: short stacking energy: -90.383
Base-Backbone interact. energy: -0.980
local terms energy: -84.463857
where:
bonds (distance) C4'-P energy: -10.454
bonds (distance) P-C4' energy: -17.485
flat angles C4'-P-C4' energy: -17.166
flat angles P-C4'-P energy: -17.109
tors. eta vs tors. theta energy: -22.250
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: 330
Temperature: 1.028571
Total energy: -312.108342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.108342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.134394 (E_RNA)
where:
Base-Base interactions energy: -214.684
where: short stacking energy: -91.774
Base-Backbone interact. energy: -0.271
local terms energy: -97.179192
where:
bonds (distance) C4'-P energy: -18.510
bonds (distance) P-C4' energy: -23.727
flat angles C4'-P-C4' energy: -21.484
flat angles P-C4'-P energy: -13.470
tors. eta vs tors. theta energy: -19.988
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: 1
=====================================
Write number: 330
Temperature: 1.092857
Total energy: -305.927023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.927023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.232474 (E_RNA)
where:
Base-Base interactions energy: -227.140
where: short stacking energy: -91.683
Base-Backbone interact. energy: -0.152
local terms energy: -78.940084
where:
bonds (distance) C4'-P energy: -15.832
bonds (distance) P-C4' energy: -13.569
flat angles C4'-P-C4' energy: -16.367
flat angles P-C4'-P energy: -12.937
tors. eta vs tors. theta energy: -20.235
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 330
Temperature: 1.157143
Total energy: -306.998707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.998707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.076050 (E_RNA)
where:
Base-Base interactions energy: -212.902
where: short stacking energy: -88.320
Base-Backbone interact. energy: -0.194
local terms energy: -93.980111
where:
bonds (distance) C4'-P energy: -15.865
bonds (distance) P-C4' energy: -16.310
flat angles C4'-P-C4' energy: -21.508
flat angles P-C4'-P energy: -17.264
tors. eta vs tors. theta energy: -23.033
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: 6, replica: 3
=====================================
Write number: 330
Temperature: 1.221429
Total energy: -279.853850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.853850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.464302 (E_RNA)
where:
Base-Base interactions energy: -184.538
where: short stacking energy: -78.661
Base-Backbone interact. energy: -0.660
local terms energy: -95.266962
where:
bonds (distance) C4'-P energy: -20.775
bonds (distance) P-C4' energy: -20.982
flat angles C4'-P-C4' energy: -22.829
flat angles P-C4'-P energy: -13.551
tors. eta vs tors. theta energy: -17.129
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 330
Temperature: 1.285714
Total energy: -288.337382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.337382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.510144 (E_RNA)
where:
Base-Base interactions energy: -206.042
where: short stacking energy: -89.794
Base-Backbone interact. energy: -0.324
local terms energy: -82.144267
where:
bonds (distance) C4'-P energy: -16.163
bonds (distance) P-C4' energy: -12.927
flat angles C4'-P-C4' energy: -16.777
flat angles P-C4'-P energy: -13.883
tors. eta vs tors. theta energy: -22.394
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: 8, replica: 2
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -267.061172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.061172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.125450 (E_RNA)
where:
Base-Base interactions energy: -190.869
where: short stacking energy: -71.096
Base-Backbone interact. energy: -0.325
local terms energy: -75.931462
where:
bonds (distance) C4'-P energy: -13.828
bonds (distance) P-C4' energy: -19.893
flat angles C4'-P-C4' energy: -12.004
flat angles P-C4'-P energy: -12.327
tors. eta vs tors. theta energy: -17.879
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: 1, replica: 7
=====================================
Write number: 331
Temperature: 0.900000
Total energy: -335.791503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.791503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.952921 (E_RNA)
where:
Base-Base interactions energy: -234.181
where: short stacking energy: -98.054
Base-Backbone interact. energy: -0.684
local terms energy: -101.087395
where:
bonds (distance) C4'-P energy: -18.837
bonds (distance) P-C4' energy: -21.263
flat angles C4'-P-C4' energy: -20.868
flat angles P-C4'-P energy: -15.821
tors. eta vs tors. theta energy: -24.298
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: 331
Temperature: 0.964286
Total energy: -328.071544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.071544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.509474 (E_RNA)
where:
Base-Base interactions energy: -238.318
where: short stacking energy: -91.782
Base-Backbone interact. energy: -0.380
local terms energy: -89.811095
where:
bonds (distance) C4'-P energy: -18.031
bonds (distance) P-C4' energy: -17.352
flat angles C4'-P-C4' energy: -19.940
flat angles P-C4'-P energy: -12.044
tors. eta vs tors. theta energy: -22.445
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 331
Temperature: 1.028571
Total energy: -319.576517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.576517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.620573 (E_RNA)
where:
Base-Base interactions energy: -230.578
where: short stacking energy: -89.081
Base-Backbone interact. energy: -0.780
local terms energy: -88.261794
where:
bonds (distance) C4'-P energy: -14.830
bonds (distance) P-C4' energy: -15.682
flat angles C4'-P-C4' energy: -22.089
flat angles P-C4'-P energy: -14.192
tors. eta vs tors. theta energy: -21.469
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: 1
=====================================
Write number: 331
Temperature: 1.092857
Total energy: -313.349102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.349102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.353347 (E_RNA)
where:
Base-Base interactions energy: -229.699
where: short stacking energy: -88.582
Base-Backbone interact. energy: -1.804
local terms energy: -81.850835
where:
bonds (distance) C4'-P energy: -13.302
bonds (distance) P-C4' energy: -17.521
flat angles C4'-P-C4' energy: -19.399
flat angles P-C4'-P energy: -9.228
tors. eta vs tors. theta energy: -22.401
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: 6
=====================================
Write number: 331
Temperature: 1.157143
Total energy: -313.110192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.110192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.110192 (E_RNA)
where:
Base-Base interactions energy: -224.849
where: short stacking energy: -86.246
Base-Backbone interact. energy: -0.718
local terms energy: -87.542648
where:
bonds (distance) C4'-P energy: -14.871
bonds (distance) P-C4' energy: -17.170
flat angles C4'-P-C4' energy: -14.800
flat angles P-C4'-P energy: -16.209
tors. eta vs tors. theta energy: -24.493
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: 4
=====================================
Write number: 331
Temperature: 1.221429
Total energy: -294.732118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.732118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.973514 (E_RNA)
where:
Base-Base interactions energy: -202.323
where: short stacking energy: -80.934
Base-Backbone interact. energy: -0.556
local terms energy: -92.093875
where:
bonds (distance) C4'-P energy: -12.435
bonds (distance) P-C4' energy: -19.399
flat angles C4'-P-C4' energy: -22.489
flat angles P-C4'-P energy: -17.369
tors. eta vs tors. theta energy: -20.402
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: 7, replica: 3
=====================================
Write number: 331
Temperature: 1.285714
Total energy: -265.670417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.670417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.878552 (E_RNA)
where:
Base-Base interactions energy: -190.739
where: short stacking energy: -68.252
Base-Backbone interact. energy: 1.071
local terms energy: -76.210600
where:
bonds (distance) C4'-P energy: -18.656
bonds (distance) P-C4' energy: -17.390
flat angles C4'-P-C4' energy: -13.643
flat angles P-C4'-P energy: -9.023
tors. eta vs tors. theta energy: -17.498
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: 2
=====================================
Write number: 331
Temperature: 1.350000
Total energy: -267.348043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.348043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.431369 (E_RNA)
where:
Base-Base interactions energy: -191.428
where: short stacking energy: -67.852
Base-Backbone interact. energy: -0.420
local terms energy: -75.583426
where:
bonds (distance) C4'-P energy: -14.336
bonds (distance) P-C4' energy: -14.093
flat angles C4'-P-C4' energy: -18.319
flat angles P-C4'-P energy: -14.264
tors. eta vs tors. theta energy: -14.570
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: 1, replica: 5
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -333.436564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.436564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.555643 (E_RNA)
where:
Base-Base interactions energy: -238.888
where: short stacking energy: -97.509
Base-Backbone interact. energy: -1.211
local terms energy: -93.456738
where:
bonds (distance) C4'-P energy: -22.145
bonds (distance) P-C4' energy: -19.268
flat angles C4'-P-C4' energy: -20.694
flat angles P-C4'-P energy: -6.011
tors. eta vs tors. theta energy: -25.338
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: 7
=====================================
Write number: 332
Temperature: 0.964286
Total energy: -336.544315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.544315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.589317 (E_RNA)
where:
Base-Base interactions energy: -235.437
where: short stacking energy: -94.191
Base-Backbone interact. energy: -0.844
local terms energy: -100.308846
where:
bonds (distance) C4'-P energy: -18.252
bonds (distance) P-C4' energy: -18.650
flat angles C4'-P-C4' energy: -22.957
flat angles P-C4'-P energy: -14.666
tors. eta vs tors. theta energy: -25.784
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: 332
Temperature: 1.028571
Total energy: -317.078387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.078387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.107313 (E_RNA)
where:
Base-Base interactions energy: -230.456
where: short stacking energy: -87.834
Base-Backbone interact. energy: -0.999
local terms energy: -85.652346
where:
bonds (distance) C4'-P energy: -17.592
bonds (distance) P-C4' energy: -12.686
flat angles C4'-P-C4' energy: -19.308
flat angles P-C4'-P energy: -14.855
tors. eta vs tors. theta energy: -21.211
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: 4, replica: 1
=====================================
Write number: 332
Temperature: 1.092857
Total energy: -300.071042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.071042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.209622 (E_RNA)
where:
Base-Base interactions energy: -219.636
where: short stacking energy: -85.903
Base-Backbone interact. energy: -0.399
local terms energy: -80.174332
where:
bonds (distance) C4'-P energy: -18.527
bonds (distance) P-C4' energy: -14.326
flat angles C4'-P-C4' energy: -22.015
flat angles P-C4'-P energy: -8.971
tors. eta vs tors. theta energy: -16.336
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: 5, replica: 4
=====================================
Write number: 332
Temperature: 1.157143
Total energy: -301.404316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.404316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.741278 (E_RNA)
where:
Base-Base interactions energy: -206.303
where: short stacking energy: -84.253
Base-Backbone interact. energy: -0.253
local terms energy: -95.186033
where:
bonds (distance) C4'-P energy: -17.045
bonds (distance) P-C4' energy: -19.837
flat angles C4'-P-C4' energy: -19.666
flat angles P-C4'-P energy: -15.755
tors. eta vs tors. theta energy: -22.882
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 332
Temperature: 1.221429
Total energy: -303.568914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.568914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.625835 (E_RNA)
where:
Base-Base interactions energy: -215.852
where: short stacking energy: -82.179
Base-Backbone interact. energy: -1.001
local terms energy: -86.773134
where:
bonds (distance) C4'-P energy: -11.141
bonds (distance) P-C4' energy: -19.703
flat angles C4'-P-C4' energy: -20.049
flat angles P-C4'-P energy: -14.475
tors. eta vs tors. theta energy: -21.406
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: 7, replica: 2
=====================================
Write number: 332
Temperature: 1.285714
Total energy: -275.771728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.771728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.855164 (E_RNA)
where:
Base-Base interactions energy: -196.033
where: short stacking energy: -70.910
Base-Backbone interact. energy: 0.878
local terms energy: -80.700784
where:
bonds (distance) C4'-P energy: -10.411
bonds (distance) P-C4' energy: -21.188
flat angles C4'-P-C4' energy: -18.086
flat angles P-C4'-P energy: -11.807
tors. eta vs tors. theta energy: -19.210
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: 8, replica: 3
=====================================
Write number: 332
Temperature: 1.350000
Total energy: -246.399562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.399562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.939387 (E_RNA)
where:
Base-Base interactions energy: -168.434
where: short stacking energy: -60.803
Base-Backbone interact. energy: 1.941
local terms energy: -80.446134
where:
bonds (distance) C4'-P energy: -17.661
bonds (distance) P-C4' energy: -14.995
flat angles C4'-P-C4' energy: -20.569
flat angles P-C4'-P energy: -12.193
tors. eta vs tors. theta energy: -15.028
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 333
Temperature: 0.900000
Total energy: -331.593795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.593795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.786201 (E_RNA)
where:
Base-Base interactions energy: -236.865
where: short stacking energy: -100.161
Base-Backbone interact. energy: -0.499
local terms energy: -94.421535
where:
bonds (distance) C4'-P energy: -17.841
bonds (distance) P-C4' energy: -16.852
flat angles C4'-P-C4' energy: -18.357
flat angles P-C4'-P energy: -15.776
tors. eta vs tors. theta energy: -25.595
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: 8
=====================================
Write number: 333
Temperature: 0.964286
Total energy: -336.115216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.115216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.146103 (E_RNA)
where:
Base-Base interactions energy: -242.285
where: short stacking energy: -96.998
Base-Backbone interact. energy: -0.612
local terms energy: -93.248756
where:
bonds (distance) C4'-P energy: -16.483
bonds (distance) P-C4' energy: -19.599
flat angles C4'-P-C4' energy: -20.648
flat angles P-C4'-P energy: -14.232
tors. eta vs tors. theta energy: -22.287
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: 7
=====================================
Write number: 333
Temperature: 1.028571
Total energy: -334.637990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.637990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.766017 (E_RNA)
where:
Base-Base interactions energy: -234.937
where: short stacking energy: -93.098
Base-Backbone interact. energy: -0.611
local terms energy: -99.217450
where:
bonds (distance) C4'-P energy: -19.508
bonds (distance) P-C4' energy: -19.847
flat angles C4'-P-C4' energy: -21.081
flat angles P-C4'-P energy: -11.788
tors. eta vs tors. theta energy: -26.993
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 333
Temperature: 1.092857
Total energy: -295.469669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.469669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.718429 (E_RNA)
where:
Base-Base interactions energy: -217.617
where: short stacking energy: -84.830
Base-Backbone interact. energy: -1.420
local terms energy: -76.680937
where:
bonds (distance) C4'-P energy: -13.920
bonds (distance) P-C4' energy: -17.396
flat angles C4'-P-C4' energy: -18.193
flat angles P-C4'-P energy: -7.150
tors. eta vs tors. theta energy: -20.023
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 333
Temperature: 1.157143
Total energy: -299.417785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.417785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.975652 (E_RNA)
where:
Base-Base interactions energy: -216.472
where: short stacking energy: -87.333
Base-Backbone interact. energy: -0.210
local terms energy: -83.293764
where:
bonds (distance) C4'-P energy: -13.412
bonds (distance) P-C4' energy: -16.791
flat angles C4'-P-C4' energy: -21.166
flat angles P-C4'-P energy: -11.214
tors. eta vs tors. theta energy: -20.711
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 333
Temperature: 1.221429
Total energy: -299.649113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.649113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.846050 (E_RNA)
where:
Base-Base interactions energy: -215.401
where: short stacking energy: -85.182
Base-Backbone interact. energy: -0.837
local terms energy: -83.607707
where:
bonds (distance) C4'-P energy: -9.073
bonds (distance) P-C4' energy: -17.209
flat angles C4'-P-C4' energy: -19.915
flat angles P-C4'-P energy: -16.408
tors. eta vs tors. theta energy: -21.003
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: 2
=====================================
Write number: 333
Temperature: 1.285714
Total energy: -280.107518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.107518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.217529 (E_RNA)
where:
Base-Base interactions energy: -202.545
where: short stacking energy: -80.905
Base-Backbone interact. energy: 0.742
local terms energy: -78.414310
where:
bonds (distance) C4'-P energy: -16.053
bonds (distance) P-C4' energy: -7.931
flat angles C4'-P-C4' energy: -21.522
flat angles P-C4'-P energy: -14.222
tors. eta vs tors. theta energy: -18.686
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: 333
Temperature: 1.350000
Total energy: -252.472088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.472088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.738941 (E_RNA)
where:
Base-Base interactions energy: -179.707
where: short stacking energy: -69.081
Base-Backbone interact. energy: 1.480
local terms energy: -74.511317
where:
bonds (distance) C4'-P energy: -17.339
bonds (distance) P-C4' energy: -14.764
flat angles C4'-P-C4' energy: -16.137
flat angles P-C4'-P energy: -9.695
tors. eta vs tors. theta energy: -16.576
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: 1, replica: 8
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -334.947736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.947736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.033632 (E_RNA)
where:
Base-Base interactions energy: -233.721
where: short stacking energy: -94.936
Base-Backbone interact. energy: -2.398
local terms energy: -98.915085
where:
bonds (distance) C4'-P energy: -19.148
bonds (distance) P-C4' energy: -21.210
flat angles C4'-P-C4' energy: -22.303
flat angles P-C4'-P energy: -15.259
tors. eta vs tors. theta energy: -20.994
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: 334
Temperature: 0.964286
Total energy: -333.479569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.479569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.514771 (E_RNA)
where:
Base-Base interactions energy: -243.021
where: short stacking energy: -98.330
Base-Backbone interact. energy: 0.655
local terms energy: -91.149568
where:
bonds (distance) C4'-P energy: -23.251
bonds (distance) P-C4' energy: -16.514
flat angles C4'-P-C4' energy: -17.480
flat angles P-C4'-P energy: -9.933
tors. eta vs tors. theta energy: -23.971
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: 7
=====================================
Write number: 334
Temperature: 1.028571
Total energy: -331.965111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.965111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.992557 (E_RNA)
where:
Base-Base interactions energy: -240.857
where: short stacking energy: -93.360
Base-Backbone interact. energy: -0.467
local terms energy: -90.668693
where:
bonds (distance) C4'-P energy: -18.921
bonds (distance) P-C4' energy: -16.793
flat angles C4'-P-C4' energy: -19.043
flat angles P-C4'-P energy: -11.225
tors. eta vs tors. theta energy: -24.687
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: 1
=====================================
Write number: 334
Temperature: 1.092857
Total energy: -303.588563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.588563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.692034 (E_RNA)
where:
Base-Base interactions energy: -209.014
where: short stacking energy: -82.284
Base-Backbone interact. energy: -1.766
local terms energy: -92.912079
where:
bonds (distance) C4'-P energy: -19.651
bonds (distance) P-C4' energy: -20.299
flat angles C4'-P-C4' energy: -18.519
flat angles P-C4'-P energy: -16.335
tors. eta vs tors. theta energy: -18.108
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: 4
=====================================
Write number: 334
Temperature: 1.157143
Total energy: -297.723761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.723761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.761708 (E_RNA)
where:
Base-Base interactions energy: -209.365
where: short stacking energy: -85.709
Base-Backbone interact. energy: -1.968
local terms energy: -86.429023
where:
bonds (distance) C4'-P energy: -8.381
bonds (distance) P-C4' energy: -13.235
flat angles C4'-P-C4' energy: -23.602
flat angles P-C4'-P energy: -16.903
tors. eta vs tors. theta energy: -24.309
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: 6
=====================================
Write number: 334
Temperature: 1.221429
Total energy: -293.301220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.301220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.735520 (E_RNA)
where:
Base-Base interactions energy: -204.973
where: short stacking energy: -78.561
Base-Backbone interact. energy: -0.333
local terms energy: -88.429405
where:
bonds (distance) C4'-P energy: -15.136
bonds (distance) P-C4' energy: -13.610
flat angles C4'-P-C4' energy: -22.449
flat angles P-C4'-P energy: -15.880
tors. eta vs tors. theta energy: -21.354
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: 7, replica: 3
=====================================
Write number: 334
Temperature: 1.285714
Total energy: -260.961085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.961085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.010389 (E_RNA)
where:
Base-Base interactions energy: -183.426
where: short stacking energy: -72.896
Base-Backbone interact. energy: 1.419
local terms energy: -79.003334
where:
bonds (distance) C4'-P energy: -15.315
bonds (distance) P-C4' energy: -18.086
flat angles C4'-P-C4' energy: -19.320
flat angles P-C4'-P energy: -9.437
tors. eta vs tors. theta energy: -16.846
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: 8, replica: 2
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -272.737248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.737248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.865583 (E_RNA)
where:
Base-Base interactions energy: -196.604
where: short stacking energy: -71.471
Base-Backbone interact. energy: -0.872
local terms energy: -75.389558
where:
bonds (distance) C4'-P energy: -12.280
bonds (distance) P-C4' energy: -14.784
flat angles C4'-P-C4' energy: -16.372
flat angles P-C4'-P energy: -12.951
tors. eta vs tors. theta energy: -19.002
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: 1, replica: 8
=====================================
Write number: 335
Temperature: 0.900000
Total energy: -330.426178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.426178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.460586 (E_RNA)
where:
Base-Base interactions energy: -236.498
where: short stacking energy: -90.285
Base-Backbone interact. energy: -1.040
local terms energy: -92.923251
where:
bonds (distance) C4'-P energy: -21.642
bonds (distance) P-C4' energy: -19.047
flat angles C4'-P-C4' energy: -18.965
flat angles P-C4'-P energy: -12.993
tors. eta vs tors. theta energy: -20.276
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: 7
=====================================
Write number: 335
Temperature: 0.964286
Total energy: -335.353283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.353283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.374487 (E_RNA)
where:
Base-Base interactions energy: -234.675
where: short stacking energy: -101.312
Base-Backbone interact. energy: -0.565
local terms energy: -100.134498
where:
bonds (distance) C4'-P energy: -19.849
bonds (distance) P-C4' energy: -19.444
flat angles C4'-P-C4' energy: -18.804
flat angles P-C4'-P energy: -15.282
tors. eta vs tors. theta energy: -26.756
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: 5
=====================================
Write number: 335
Temperature: 1.028571
Total energy: -335.655465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.655465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.810621 (E_RNA)
where:
Base-Base interactions energy: -237.455
where: short stacking energy: -100.102
Base-Backbone interact. energy: 0.695
local terms energy: -99.050637
where:
bonds (distance) C4'-P energy: -18.077
bonds (distance) P-C4' energy: -21.507
flat angles C4'-P-C4' energy: -21.213
flat angles P-C4'-P energy: -13.385
tors. eta vs tors. theta energy: -24.869
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: 4
=====================================
Write number: 335
Temperature: 1.092857
Total energy: -290.294701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.294701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.419286 (E_RNA)
where:
Base-Base interactions energy: -203.728
where: short stacking energy: -78.443
Base-Backbone interact. energy: -0.457
local terms energy: -86.233734
where:
bonds (distance) C4'-P energy: -11.357
bonds (distance) P-C4' energy: -18.626
flat angles C4'-P-C4' energy: -21.386
flat angles P-C4'-P energy: -14.329
tors. eta vs tors. theta energy: -20.536
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: 1
=====================================
Write number: 335
Temperature: 1.157143
Total energy: -303.882935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.882935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.026162 (E_RNA)
where:
Base-Base interactions energy: -226.264
where: short stacking energy: -84.197
Base-Backbone interact. energy: -0.218
local terms energy: -77.544177
where:
bonds (distance) C4'-P energy: -10.221
bonds (distance) P-C4' energy: -17.406
flat angles C4'-P-C4' energy: -19.832
flat angles P-C4'-P energy: -8.618
tors. eta vs tors. theta energy: -21.468
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 335
Temperature: 1.221429
Total energy: -293.407412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.407412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.000402 (E_RNA)
where:
Base-Base interactions energy: -209.560
where: short stacking energy: -83.998
Base-Backbone interact. energy: -0.915
local terms energy: -83.525735
where:
bonds (distance) C4'-P energy: -11.754
bonds (distance) P-C4' energy: -15.712
flat angles C4'-P-C4' energy: -20.611
flat angles P-C4'-P energy: -10.721
tors. eta vs tors. theta energy: -24.729
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 335
Temperature: 1.285714
Total energy: -247.063036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.063036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.334202 (E_RNA)
where:
Base-Base interactions energy: -187.415
where: short stacking energy: -62.525
Base-Backbone interact. energy: -0.047
local terms energy: -59.872090
where:
bonds (distance) C4'-P energy: -5.744
bonds (distance) P-C4' energy: -12.964
flat angles C4'-P-C4' energy: -19.738
flat angles P-C4'-P energy: -7.995
tors. eta vs tors. theta energy: -13.431
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: 8, replica: 2
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -250.785822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.785822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.006885 (E_RNA)
where:
Base-Base interactions energy: -194.778
where: short stacking energy: -66.875
Base-Backbone interact. energy: -0.445
local terms energy: -55.784044
where:
bonds (distance) C4'-P energy: -12.301
bonds (distance) P-C4' energy: -14.138
flat angles C4'-P-C4' energy: -15.395
flat angles P-C4'-P energy: -1.706
tors. eta vs tors. theta energy: -12.244
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: 1, replica: 7
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -325.751175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.751175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.789765 (E_RNA)
where:
Base-Base interactions energy: -229.843
where: short stacking energy: -90.103
Base-Backbone interact. energy: 0.528
local terms energy: -96.474802
where:
bonds (distance) C4'-P energy: -21.521
bonds (distance) P-C4' energy: -19.693
flat angles C4'-P-C4' energy: -16.799
flat angles P-C4'-P energy: -15.714
tors. eta vs tors. theta energy: -22.749
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: 8
=====================================
Write number: 336
Temperature: 0.964286
Total energy: -327.552758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.552758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.635873 (E_RNA)
where:
Base-Base interactions energy: -231.375
where: short stacking energy: -95.599
Base-Backbone interact. energy: -1.241
local terms energy: -95.020505
where:
bonds (distance) C4'-P energy: -17.553
bonds (distance) P-C4' energy: -19.735
flat angles C4'-P-C4' energy: -23.479
flat angles P-C4'-P energy: -9.354
tors. eta vs tors. theta energy: -24.900
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 336
Temperature: 1.028571
Total energy: -321.544504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.544504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.023208 (E_RNA)
where:
Base-Base interactions energy: -227.264
where: short stacking energy: -92.587
Base-Backbone interact. energy: -0.357
local terms energy: -94.402941
where:
bonds (distance) C4'-P energy: -16.922
bonds (distance) P-C4' energy: -17.970
flat angles C4'-P-C4' energy: -23.058
flat angles P-C4'-P energy: -16.236
tors. eta vs tors. theta energy: -20.218
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 336
Temperature: 1.092857
Total energy: -285.623855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.623855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.082054 (E_RNA)
where:
Base-Base interactions energy: -198.154
where: short stacking energy: -73.466
Base-Backbone interact. energy: -0.597
local terms energy: -87.330988
where:
bonds (distance) C4'-P energy: -21.330
bonds (distance) P-C4' energy: -19.909
flat angles C4'-P-C4' energy: -16.470
flat angles P-C4'-P energy: -10.653
tors. eta vs tors. theta energy: -18.969
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 336
Temperature: 1.157143
Total energy: -290.388349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.388349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.508373 (E_RNA)
where:
Base-Base interactions energy: -213.179
where: short stacking energy: -80.801
Base-Backbone interact. energy: -0.167
local terms energy: -77.161926
where:
bonds (distance) C4'-P energy: -12.578
bonds (distance) P-C4' energy: -17.591
flat angles C4'-P-C4' energy: -20.059
flat angles P-C4'-P energy: -7.427
tors. eta vs tors. theta energy: -19.507
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: 1
=====================================
Write number: 336
Temperature: 1.221429
Total energy: -286.052065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.052065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.286995 (E_RNA)
where:
Base-Base interactions energy: -209.852
where: short stacking energy: -84.698
Base-Backbone interact. energy: 0.541
local terms energy: -76.975813
where:
bonds (distance) C4'-P energy: -20.093
bonds (distance) P-C4' energy: -13.355
flat angles C4'-P-C4' energy: -13.940
flat angles P-C4'-P energy: -14.132
tors. eta vs tors. theta energy: -15.456
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 336
Temperature: 1.285714
Total energy: -267.038878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.038878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.419666 (E_RNA)
where:
Base-Base interactions energy: -187.896
where: short stacking energy: -76.031
Base-Backbone interact. energy: 3.726
local terms energy: -83.249775
where:
bonds (distance) C4'-P energy: -20.385
bonds (distance) P-C4' energy: -16.926
flat angles C4'-P-C4' energy: -12.457
flat angles P-C4'-P energy: -12.436
tors. eta vs tors. theta energy: -21.045
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: 8, replica: 3
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -248.023607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.023607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.180600 (E_RNA)
where:
Base-Base interactions energy: -182.174
where: short stacking energy: -73.423
Base-Backbone interact. energy: 1.244
local terms energy: -67.250972
where:
bonds (distance) C4'-P energy: -9.609
bonds (distance) P-C4' energy: -23.752
flat angles C4'-P-C4' energy: -13.984
flat angles P-C4'-P energy: -4.946
tors. eta vs tors. theta energy: -14.959
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: 1, replica: 7
=====================================
Write number: 337
Temperature: 0.900000
Total energy: -332.325850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.325850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.425681 (E_RNA)
where:
Base-Base interactions energy: -228.463
where: short stacking energy: -92.422
Base-Backbone interact. energy: -0.674
local terms energy: -103.288442
where:
bonds (distance) C4'-P energy: -21.546
bonds (distance) P-C4' energy: -17.512
flat angles C4'-P-C4' energy: -21.665
flat angles P-C4'-P energy: -17.586
tors. eta vs tors. theta energy: -24.979
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: 5
=====================================
Write number: 337
Temperature: 0.964286
Total energy: -324.821598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.821598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.113800 (E_RNA)
where:
Base-Base interactions energy: -238.100
where: short stacking energy: -91.658
Base-Backbone interact. energy: -0.382
local terms energy: -86.631484
where:
bonds (distance) C4'-P energy: -22.129
bonds (distance) P-C4' energy: -16.726
flat angles C4'-P-C4' energy: -12.368
flat angles P-C4'-P energy: -16.215
tors. eta vs tors. theta energy: -19.193
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: 3, replica: 8
=====================================
Write number: 337
Temperature: 1.028571
Total energy: -314.442740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.442740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.783501 (E_RNA)
where:
Base-Base interactions energy: -218.177
where: short stacking energy: -88.394
Base-Backbone interact. energy: -0.292
local terms energy: -96.314487
where:
bonds (distance) C4'-P energy: -18.391
bonds (distance) P-C4' energy: -19.118
flat angles C4'-P-C4' energy: -22.968
flat angles P-C4'-P energy: -11.530
tors. eta vs tors. theta energy: -24.307
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: 4, replica: 6
=====================================
Write number: 337
Temperature: 1.092857
Total energy: -288.750086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.750086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.300849 (E_RNA)
where:
Base-Base interactions energy: -205.641
where: short stacking energy: -75.229
Base-Backbone interact. energy: -1.442
local terms energy: -82.217656
where:
bonds (distance) C4'-P energy: -19.542
bonds (distance) P-C4' energy: -14.889
flat angles C4'-P-C4' energy: -15.894
flat angles P-C4'-P energy: -15.222
tors. eta vs tors. theta energy: -16.672
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: 5, replica: 4
=====================================
Write number: 337
Temperature: 1.157143
Total energy: -276.575884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.575884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.767803 (E_RNA)
where:
Base-Base interactions energy: -198.098
where: short stacking energy: -69.052
Base-Backbone interact. energy: -0.183
local terms energy: -78.486453
where:
bonds (distance) C4'-P energy: -13.063
bonds (distance) P-C4' energy: -17.013
flat angles C4'-P-C4' energy: -18.003
flat angles P-C4'-P energy: -13.358
tors. eta vs tors. theta energy: -17.049
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: 2
=====================================
Write number: 337
Temperature: 1.221429
Total energy: -271.429220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.429220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.553695 (E_RNA)
where:
Base-Base interactions energy: -186.418
where: short stacking energy: -75.056
Base-Backbone interact. energy: -0.141
local terms energy: -84.994132
where:
bonds (distance) C4'-P energy: -16.296
bonds (distance) P-C4' energy: -20.142
flat angles C4'-P-C4' energy: -18.880
flat angles P-C4'-P energy: -10.354
tors. eta vs tors. theta energy: -19.322
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 337
Temperature: 1.285714
Total energy: -279.040668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.040668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.342582 (E_RNA)
where:
Base-Base interactions energy: -192.658
where: short stacking energy: -71.772
Base-Backbone interact. energy: -0.321
local terms energy: -86.364036
where:
bonds (distance) C4'-P energy: -19.683
bonds (distance) P-C4' energy: -13.349
flat angles C4'-P-C4' energy: -19.353
flat angles P-C4'-P energy: -14.682
tors. eta vs tors. theta energy: -19.296
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: 337
Temperature: 1.350000
Total energy: -261.422914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.422914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.442131 (E_RNA)
where:
Base-Base interactions energy: -191.631
where: short stacking energy: -74.799
Base-Backbone interact. energy: 0.584
local terms energy: -70.394644
where:
bonds (distance) C4'-P energy: -17.038
bonds (distance) P-C4' energy: -14.984
flat angles C4'-P-C4' energy: -17.282
flat angles P-C4'-P energy: -10.758
tors. eta vs tors. theta energy: -10.333
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: 1, replica: 7
=====================================
Write number: 338
Temperature: 0.900000
Total energy: -329.871275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.871275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.917814 (E_RNA)
where:
Base-Base interactions energy: -228.234
where: short stacking energy: -87.681
Base-Backbone interact. energy: -0.587
local terms energy: -101.096534
where:
bonds (distance) C4'-P energy: -21.031
bonds (distance) P-C4' energy: -19.597
flat angles C4'-P-C4' energy: -22.159
flat angles P-C4'-P energy: -12.300
tors. eta vs tors. theta energy: -26.009
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: 5
=====================================
Write number: 338
Temperature: 0.964286
Total energy: -337.959753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.959753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.072492 (E_RNA)
where:
Base-Base interactions energy: -244.172
where: short stacking energy: -99.382
Base-Backbone interact. energy: 0.110
local terms energy: -94.010155
where:
bonds (distance) C4'-P energy: -18.451
bonds (distance) P-C4' energy: -20.321
flat angles C4'-P-C4' energy: -20.482
flat angles P-C4'-P energy: -11.835
tors. eta vs tors. theta energy: -22.921
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: 6
=====================================
Write number: 338
Temperature: 1.028571
Total energy: -328.588896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.588896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.837099 (E_RNA)
where:
Base-Base interactions energy: -234.886
where: short stacking energy: -93.805
Base-Backbone interact. energy: -1.220
local terms energy: -92.731073
where:
bonds (distance) C4'-P energy: -19.264
bonds (distance) P-C4' energy: -16.546
flat angles C4'-P-C4' energy: -19.835
flat angles P-C4'-P energy: -15.331
tors. eta vs tors. theta energy: -21.754
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: 338
Temperature: 1.092857
Total energy: -311.987518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.987518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.058580 (E_RNA)
where:
Base-Base interactions energy: -229.728
where: short stacking energy: -100.435
Base-Backbone interact. energy: -0.471
local terms energy: -81.860340
where:
bonds (distance) C4'-P energy: -13.735
bonds (distance) P-C4' energy: -17.972
flat angles C4'-P-C4' energy: -17.208
flat angles P-C4'-P energy: -10.507
tors. eta vs tors. theta energy: -22.439
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: 2
=====================================
Write number: 338
Temperature: 1.157143
Total energy: -286.393254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.393254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.522485 (E_RNA)
where:
Base-Base interactions energy: -200.318
where: short stacking energy: -76.735
Base-Backbone interact. energy: -0.269
local terms energy: -85.935857
where:
bonds (distance) C4'-P energy: -20.324
bonds (distance) P-C4' energy: -18.678
flat angles C4'-P-C4' energy: -16.434
flat angles P-C4'-P energy: -13.673
tors. eta vs tors. theta energy: -16.826
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: 6, replica: 4
=====================================
Write number: 338
Temperature: 1.221429
Total energy: -270.720388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.720388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.331293 (E_RNA)
where:
Base-Base interactions energy: -185.152
where: short stacking energy: -74.105
Base-Backbone interact. energy: 0.172
local terms energy: -86.351205
where:
bonds (distance) C4'-P energy: -16.263
bonds (distance) P-C4' energy: -18.139
flat angles C4'-P-C4' energy: -22.393
flat angles P-C4'-P energy: -12.288
tors. eta vs tors. theta energy: -17.268
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 338
Temperature: 1.285714
Total energy: -284.302397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.302397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.504567 (E_RNA)
where:
Base-Base interactions energy: -209.560
where: short stacking energy: -77.218
Base-Backbone interact. energy: 0.081
local terms energy: -75.025824
where:
bonds (distance) C4'-P energy: -13.609
bonds (distance) P-C4' energy: -15.277
flat angles C4'-P-C4' energy: -16.138
flat angles P-C4'-P energy: -10.605
tors. eta vs tors. theta energy: -19.395
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: 8, replica: 3
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -241.965460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.965460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.080847 (E_RNA)
where:
Base-Base interactions energy: -174.884
where: short stacking energy: -65.660
Base-Backbone interact. energy: -0.352
local terms energy: -66.845437
where:
bonds (distance) C4'-P energy: -11.680
bonds (distance) P-C4' energy: -17.637
flat angles C4'-P-C4' energy: -11.019
flat angles P-C4'-P energy: -12.888
tors. eta vs tors. theta energy: -13.622
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: 1, replica: 7
=====================================
Write number: 339
Temperature: 0.900000
Total energy: -329.322295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.322295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.322295 (E_RNA)
where:
Base-Base interactions energy: -229.395
where: short stacking energy: -92.331
Base-Backbone interact. energy: -1.702
local terms energy: -98.224673
where:
bonds (distance) C4'-P energy: -18.011
bonds (distance) P-C4' energy: -19.380
flat angles C4'-P-C4' energy: -19.120
flat angles P-C4'-P energy: -15.088
tors. eta vs tors. theta energy: -26.626
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: 339
Temperature: 0.964286
Total energy: -324.922744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.922744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.975212 (E_RNA)
where:
Base-Base interactions energy: -233.205
where: short stacking energy: -84.118
Base-Backbone interact. energy: -0.213
local terms energy: -91.557181
where:
bonds (distance) C4'-P energy: -17.987
bonds (distance) P-C4' energy: -21.411
flat angles C4'-P-C4' energy: -17.984
flat angles P-C4'-P energy: -13.525
tors. eta vs tors. theta energy: -20.651
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: 339
Temperature: 1.028571
Total energy: -321.668789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.668789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.738389 (E_RNA)
where:
Base-Base interactions energy: -236.998
where: short stacking energy: -89.586
Base-Backbone interact. energy: -0.308
local terms energy: -84.432905
where:
bonds (distance) C4'-P energy: -16.863
bonds (distance) P-C4' energy: -18.216
flat angles C4'-P-C4' energy: -15.826
flat angles P-C4'-P energy: -15.760
tors. eta vs tors. theta energy: -17.769
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: 8
=====================================
Write number: 339
Temperature: 1.092857
Total energy: -313.850545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.850545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.942128 (E_RNA)
where:
Base-Base interactions energy: -225.166
where: short stacking energy: -85.146
Base-Backbone interact. energy: -0.354
local terms energy: -88.421797
where:
bonds (distance) C4'-P energy: -17.264
bonds (distance) P-C4' energy: -20.770
flat angles C4'-P-C4' energy: -17.462
flat angles P-C4'-P energy: -14.542
tors. eta vs tors. theta energy: -18.384
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: 2
=====================================
Write number: 339
Temperature: 1.157143
Total energy: -283.778951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.778951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.018544 (E_RNA)
where:
Base-Base interactions energy: -199.856
where: short stacking energy: -77.231
Base-Backbone interact. energy: 0.189
local terms energy: -84.351336
where:
bonds (distance) C4'-P energy: -18.573
bonds (distance) P-C4' energy: -19.344
flat angles C4'-P-C4' energy: -18.227
flat angles P-C4'-P energy: -14.163
tors. eta vs tors. theta energy: -14.044
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 339
Temperature: 1.221429
Total energy: -283.487644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.487644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.597976 (E_RNA)
where:
Base-Base interactions energy: -217.241
where: short stacking energy: -86.838
Base-Backbone interact. energy: -0.495
local terms energy: -65.861331
where:
bonds (distance) C4'-P energy: -13.617
bonds (distance) P-C4' energy: -12.412
flat angles C4'-P-C4' energy: -17.868
flat angles P-C4'-P energy: -2.061
tors. eta vs tors. theta energy: -19.904
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: 7, replica: 4
=====================================
Write number: 339
Temperature: 1.285714
Total energy: -259.246044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.246044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.328139 (E_RNA)
where:
Base-Base interactions energy: -180.784
where: short stacking energy: -71.884
Base-Backbone interact. energy: -0.165
local terms energy: -78.379557
where:
bonds (distance) C4'-P energy: -13.995
bonds (distance) P-C4' energy: -12.461
flat angles C4'-P-C4' energy: -20.927
flat angles P-C4'-P energy: -16.804
tors. eta vs tors. theta energy: -14.191
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: 8, replica: 3
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -235.447922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.447922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.070104 (E_RNA)
where:
Base-Base interactions energy: -174.378
where: short stacking energy: -62.489
Base-Backbone interact. energy: -0.233
local terms energy: -61.459434
where:
bonds (distance) C4'-P energy: -6.956
bonds (distance) P-C4' energy: -15.313
flat angles C4'-P-C4' energy: -14.220
flat angles P-C4'-P energy: -11.706
tors. eta vs tors. theta energy: -13.265
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: 1, replica: 5
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -337.002750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.002750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.002750 (E_RNA)
where:
Base-Base interactions energy: -243.000
where: short stacking energy: -95.871
Base-Backbone interact. energy: -0.200
local terms energy: -93.802017
where:
bonds (distance) C4'-P energy: -17.646
bonds (distance) P-C4' energy: -15.163
flat angles C4'-P-C4' energy: -22.329
flat angles P-C4'-P energy: -13.709
tors. eta vs tors. theta energy: -24.954
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: 340
Temperature: 0.964286
Total energy: -336.328399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.328399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.536419 (E_RNA)
where:
Base-Base interactions energy: -231.621
where: short stacking energy: -95.522
Base-Backbone interact. energy: -0.652
local terms energy: -104.263649
where:
bonds (distance) C4'-P energy: -22.332
bonds (distance) P-C4' energy: -18.343
flat angles C4'-P-C4' energy: -23.846
flat angles P-C4'-P energy: -14.599
tors. eta vs tors. theta energy: -25.144
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 340
Temperature: 1.028571
Total energy: -319.141494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.141494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.201770 (E_RNA)
where:
Base-Base interactions energy: -230.126
where: short stacking energy: -94.060
Base-Backbone interact. energy: -0.254
local terms energy: -88.821175
where:
bonds (distance) C4'-P energy: -16.375
bonds (distance) P-C4' energy: -20.524
flat angles C4'-P-C4' energy: -18.651
flat angles P-C4'-P energy: -10.635
tors. eta vs tors. theta energy: -22.636
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: 8
=====================================
Write number: 340
Temperature: 1.092857
Total energy: -309.496531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.496531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.665159 (E_RNA)
where:
Base-Base interactions energy: -229.966
where: short stacking energy: -90.526
Base-Backbone interact. energy: -0.557
local terms energy: -79.142726
where:
bonds (distance) C4'-P energy: -16.175
bonds (distance) P-C4' energy: -14.042
flat angles C4'-P-C4' energy: -13.929
flat angles P-C4'-P energy: -15.927
tors. eta vs tors. theta energy: -19.069
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: 1
=====================================
Write number: 340
Temperature: 1.157143
Total energy: -296.437841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.437841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.479383 (E_RNA)
where:
Base-Base interactions energy: -224.850
where: short stacking energy: -81.099
Base-Backbone interact. energy: -0.172
local terms energy: -71.457417
where:
bonds (distance) C4'-P energy: -12.646
bonds (distance) P-C4' energy: -12.495
flat angles C4'-P-C4' energy: -14.908
flat angles P-C4'-P energy: -10.321
tors. eta vs tors. theta energy: -21.088
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: 2
=====================================
Write number: 340
Temperature: 1.221429
Total energy: -281.577260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.577260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.800089 (E_RNA)
where:
Base-Base interactions energy: -200.523
where: short stacking energy: -78.290
Base-Backbone interact. energy: 1.078
local terms energy: -82.355721
where:
bonds (distance) C4'-P energy: -15.298
bonds (distance) P-C4' energy: -14.615
flat angles C4'-P-C4' energy: -21.033
flat angles P-C4'-P energy: -13.005
tors. eta vs tors. theta energy: -18.404
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: 4
=====================================
Write number: 340
Temperature: 1.285714
Total energy: -258.940002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.940002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.262048 (E_RNA)
where:
Base-Base interactions energy: -189.756
where: short stacking energy: -76.415
Base-Backbone interact. energy: -0.809
local terms energy: -68.697170
where:
bonds (distance) C4'-P energy: -16.063
bonds (distance) P-C4' energy: -11.152
flat angles C4'-P-C4' energy: -12.050
flat angles P-C4'-P energy: -14.579
tors. eta vs tors. theta energy: -14.853
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: 340
Temperature: 1.350000
Total energy: -232.995361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.995361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.260000 (E_RNA)
where:
Base-Base interactions energy: -163.292
where: short stacking energy: -54.147
Base-Backbone interact. energy: -0.192
local terms energy: -69.775406
where:
bonds (distance) C4'-P energy: -17.223
bonds (distance) P-C4' energy: -12.380
flat angles C4'-P-C4' energy: -15.789
flat angles P-C4'-P energy: -11.215
tors. eta vs tors. theta energy: -13.167
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: 1, replica: 5
=====================================
Write number: 341
Temperature: 0.900000
Total energy: -335.875279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.875279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.886657 (E_RNA)
where:
Base-Base interactions energy: -236.461
where: short stacking energy: -92.150
Base-Backbone interact. energy: -0.421
local terms energy: -99.004506
where:
bonds (distance) C4'-P energy: -19.777
bonds (distance) P-C4' energy: -20.988
flat angles C4'-P-C4' energy: -21.492
flat angles P-C4'-P energy: -16.450
tors. eta vs tors. theta energy: -20.298
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: 341
Temperature: 0.964286
Total energy: -336.285586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.285586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.421628 (E_RNA)
where:
Base-Base interactions energy: -235.469
where: short stacking energy: -92.477
Base-Backbone interact. energy: -0.729
local terms energy: -100.223382
where:
bonds (distance) C4'-P energy: -19.046
bonds (distance) P-C4' energy: -21.622
flat angles C4'-P-C4' energy: -21.493
flat angles P-C4'-P energy: -13.366
tors. eta vs tors. theta energy: -24.697
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: 6
=====================================
Write number: 341
Temperature: 1.028571
Total energy: -310.242081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.242081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.364358 (E_RNA)
where:
Base-Base interactions energy: -222.936
where: short stacking energy: -89.928
Base-Backbone interact. energy: 1.861
local terms energy: -89.288516
where:
bonds (distance) C4'-P energy: -16.238
bonds (distance) P-C4' energy: -20.104
flat angles C4'-P-C4' energy: -18.708
flat angles P-C4'-P energy: -12.827
tors. eta vs tors. theta energy: -21.411
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: 8
=====================================
Write number: 341
Temperature: 1.092857
Total energy: -302.381863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.381863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.422621 (E_RNA)
where:
Base-Base interactions energy: -224.543
where: short stacking energy: -84.432
Base-Backbone interact. energy: -0.008
local terms energy: -77.871048
where:
bonds (distance) C4'-P energy: -17.036
bonds (distance) P-C4' energy: -17.056
flat angles C4'-P-C4' energy: -17.187
flat angles P-C4'-P energy: -8.572
tors. eta vs tors. theta energy: -18.020
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: 1
=====================================
Write number: 341
Temperature: 1.157143
Total energy: -296.618096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.618096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.756373 (E_RNA)
where:
Base-Base interactions energy: -210.783
where: short stacking energy: -87.942
Base-Backbone interact. energy: -0.320
local terms energy: -85.652985
where:
bonds (distance) C4'-P energy: -14.358
bonds (distance) P-C4' energy: -17.544
flat angles C4'-P-C4' energy: -17.316
flat angles P-C4'-P energy: -15.077
tors. eta vs tors. theta energy: -21.359
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: 6, replica: 4
=====================================
Write number: 341
Temperature: 1.221429
Total energy: -291.257698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.257698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.528754 (E_RNA)
where:
Base-Base interactions energy: -206.212
where: short stacking energy: -81.321
Base-Backbone interact. energy: 7.345
local terms energy: -92.661675
where:
bonds (distance) C4'-P energy: -18.050
bonds (distance) P-C4' energy: -15.550
flat angles C4'-P-C4' energy: -19.369
flat angles P-C4'-P energy: -17.502
tors. eta vs tors. theta energy: -22.191
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: 7, replica: 2
=====================================
Write number: 341
Temperature: 1.285714
Total energy: -262.771455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.771455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.995452 (E_RNA)
where:
Base-Base interactions energy: -191.931
where: short stacking energy: -75.579
Base-Backbone interact. energy: -0.385
local terms energy: -70.679834
where:
bonds (distance) C4'-P energy: -14.495
bonds (distance) P-C4' energy: -19.918
flat angles C4'-P-C4' energy: -17.396
flat angles P-C4'-P energy: -5.229
tors. eta vs tors. theta energy: -13.642
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: 341
Temperature: 1.350000
Total energy: -232.675949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.675949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.912881 (E_RNA)
where:
Base-Base interactions energy: -166.251
where: short stacking energy: -64.674
Base-Backbone interact. energy: -0.420
local terms energy: -66.241555
where:
bonds (distance) C4'-P energy: -19.202
bonds (distance) P-C4' energy: -17.759
flat angles C4'-P-C4' energy: -12.592
flat angles P-C4'-P energy: -5.792
tors. eta vs tors. theta energy: -10.896
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: 1, replica: 7
=====================================
Write number: 342
Temperature: 0.900000
Total energy: -329.314530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.314530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.362867 (E_RNA)
where:
Base-Base interactions energy: -236.721
where: short stacking energy: -87.351
Base-Backbone interact. energy: -1.041
local terms energy: -91.600215
where:
bonds (distance) C4'-P energy: -15.824
bonds (distance) P-C4' energy: -17.500
flat angles C4'-P-C4' energy: -17.961
flat angles P-C4'-P energy: -16.685
tors. eta vs tors. theta energy: -23.630
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: 5
=====================================
Write number: 342
Temperature: 0.964286
Total energy: -339.001603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.001603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.132967 (E_RNA)
where:
Base-Base interactions energy: -239.646
where: short stacking energy: -92.459
Base-Backbone interact. energy: 0.737
local terms energy: -100.224492
where:
bonds (distance) C4'-P energy: -19.360
bonds (distance) P-C4' energy: -18.232
flat angles C4'-P-C4' energy: -20.143
flat angles P-C4'-P energy: -16.873
tors. eta vs tors. theta energy: -25.616
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: 3, replica: 8
=====================================
Write number: 342
Temperature: 1.028571
Total energy: -307.902358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.902358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.345969 (E_RNA)
where:
Base-Base interactions energy: -232.430
where: short stacking energy: -91.240
Base-Backbone interact. energy: 0.837
local terms energy: -76.753117
where:
bonds (distance) C4'-P energy: -15.551
bonds (distance) P-C4' energy: -10.572
flat angles C4'-P-C4' energy: -15.960
flat angles P-C4'-P energy: -14.330
tors. eta vs tors. theta energy: -20.339
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: 4, replica: 6
=====================================
Write number: 342
Temperature: 1.092857
Total energy: -308.563135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.563135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.656150 (E_RNA)
where:
Base-Base interactions energy: -219.014
where: short stacking energy: -91.756
Base-Backbone interact. energy: -0.394
local terms energy: -89.248810
where:
bonds (distance) C4'-P energy: -16.214
bonds (distance) P-C4' energy: -18.996
flat angles C4'-P-C4' energy: -21.374
flat angles P-C4'-P energy: -10.378
tors. eta vs tors. theta energy: -22.287
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: 4
=====================================
Write number: 342
Temperature: 1.157143
Total energy: -286.455498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.455498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.572993 (E_RNA)
where:
Base-Base interactions energy: -205.765
where: short stacking energy: -77.571
Base-Backbone interact. energy: 1.633
local terms energy: -82.441325
where:
bonds (distance) C4'-P energy: -21.053
bonds (distance) P-C4' energy: -13.105
flat angles C4'-P-C4' energy: -16.646
flat angles P-C4'-P energy: -12.201
tors. eta vs tors. theta energy: -19.436
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: 1
=====================================
Write number: 342
Temperature: 1.221429
Total energy: -272.658420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.658420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.801414 (E_RNA)
where:
Base-Base interactions energy: -202.984
where: short stacking energy: -72.857
Base-Backbone interact. energy: -0.556
local terms energy: -69.261487
where:
bonds (distance) C4'-P energy: -15.874
bonds (distance) P-C4' energy: -15.627
flat angles C4'-P-C4' energy: -15.717
flat angles P-C4'-P energy: -3.887
tors. eta vs tors. theta energy: -18.157
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: 3
=====================================
Write number: 342
Temperature: 1.285714
Total energy: -234.324508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.324508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.614987 (E_RNA)
where:
Base-Base interactions energy: -168.899
where: short stacking energy: -63.658
Base-Backbone interact. energy: -0.726
local terms energy: -64.990001
where:
bonds (distance) C4'-P energy: -10.720
bonds (distance) P-C4' energy: -16.939
flat angles C4'-P-C4' energy: -14.955
flat angles P-C4'-P energy: -12.619
tors. eta vs tors. theta energy: -9.756
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: 8, replica: 2
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -261.110054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.110054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.547682 (E_RNA)
where:
Base-Base interactions energy: -184.607
where: short stacking energy: -64.679
Base-Backbone interact. energy: -0.493
local terms energy: -76.447807
where:
bonds (distance) C4'-P energy: -21.665
bonds (distance) P-C4' energy: -13.630
flat angles C4'-P-C4' energy: -13.860
flat angles P-C4'-P energy: -15.031
tors. eta vs tors. theta energy: -12.263
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -339.300093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.300093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.360554 (E_RNA)
where:
Base-Base interactions energy: -246.364
where: short stacking energy: -104.663
Base-Backbone interact. energy: -0.763
local terms energy: -92.233113
where:
bonds (distance) C4'-P energy: -20.903
bonds (distance) P-C4' energy: -19.952
flat angles C4'-P-C4' energy: -13.446
flat angles P-C4'-P energy: -11.025
tors. eta vs tors. theta energy: -26.906
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: 5
=====================================
Write number: 343
Temperature: 0.964286
Total energy: -335.252735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.252735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.414901 (E_RNA)
where:
Base-Base interactions energy: -242.037
where: short stacking energy: -97.185
Base-Backbone interact. energy: -0.289
local terms energy: -93.088324
where:
bonds (distance) C4'-P energy: -13.331
bonds (distance) P-C4' energy: -22.014
flat angles C4'-P-C4' energy: -21.443
flat angles P-C4'-P energy: -14.473
tors. eta vs tors. theta energy: -21.827
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: 8
=====================================
Write number: 343
Temperature: 1.028571
Total energy: -306.696571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.696571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.721300 (E_RNA)
where:
Base-Base interactions energy: -221.211
where: short stacking energy: -87.276
Base-Backbone interact. energy: -0.430
local terms energy: -85.080001
where:
bonds (distance) C4'-P energy: -14.264
bonds (distance) P-C4' energy: -18.642
flat angles C4'-P-C4' energy: -17.453
flat angles P-C4'-P energy: -12.933
tors. eta vs tors. theta energy: -21.787
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: 6
=====================================
Write number: 343
Temperature: 1.092857
Total energy: -326.796144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.796144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.864116 (E_RNA)
where:
Base-Base interactions energy: -237.232
where: short stacking energy: -97.787
Base-Backbone interact. energy: -0.093
local terms energy: -89.539011
where:
bonds (distance) C4'-P energy: -14.151
bonds (distance) P-C4' energy: -17.606
flat angles C4'-P-C4' energy: -22.358
flat angles P-C4'-P energy: -13.661
tors. eta vs tors. theta energy: -21.764
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: 4
=====================================
Write number: 343
Temperature: 1.157143
Total energy: -283.165259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.165259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.422280 (E_RNA)
where:
Base-Base interactions energy: -202.205
where: short stacking energy: -80.807
Base-Backbone interact. energy: -0.331
local terms energy: -80.885966
where:
bonds (distance) C4'-P energy: -12.022
bonds (distance) P-C4' energy: -14.050
flat angles C4'-P-C4' energy: -16.661
flat angles P-C4'-P energy: -14.967
tors. eta vs tors. theta energy: -23.185
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: 343
Temperature: 1.221429
Total energy: -281.071922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.071922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.101475 (E_RNA)
where:
Base-Base interactions energy: -212.817
where: short stacking energy: -78.600
Base-Backbone interact. energy: -0.355
local terms energy: -67.929227
where:
bonds (distance) C4'-P energy: -14.828
bonds (distance) P-C4' energy: -13.428
flat angles C4'-P-C4' energy: -12.907
flat angles P-C4'-P energy: -8.971
tors. eta vs tors. theta energy: -17.796
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: 343
Temperature: 1.285714
Total energy: -231.325075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.325075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.239714 (E_RNA)
where:
Base-Base interactions energy: -157.121
where: short stacking energy: -64.513
Base-Backbone interact. energy: 0.027
local terms energy: -76.145395
where:
bonds (distance) C4'-P energy: -16.393
bonds (distance) P-C4' energy: -17.866
flat angles C4'-P-C4' energy: -19.647
flat angles P-C4'-P energy: -10.306
tors. eta vs tors. theta energy: -11.933
Dist. restrs. and SS energy: 1.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -246.605581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.605581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.794947 (E_RNA)
where:
Base-Base interactions energy: -178.680
where: short stacking energy: -57.281
Base-Backbone interact. energy: -0.625
local terms energy: -67.490127
where:
bonds (distance) C4'-P energy: -15.191
bonds (distance) P-C4' energy: -18.005
flat angles C4'-P-C4' energy: -11.827
flat angles P-C4'-P energy: -12.588
tors. eta vs tors. theta energy: -9.880
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: 1, replica: 5
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -338.537311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.537311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.622880 (E_RNA)
where:
Base-Base interactions energy: -236.976
where: short stacking energy: -95.245
Base-Backbone interact. energy: -0.585
local terms energy: -101.062130
where:
bonds (distance) C4'-P energy: -20.499
bonds (distance) P-C4' energy: -19.180
flat angles C4'-P-C4' energy: -21.998
flat angles P-C4'-P energy: -18.275
tors. eta vs tors. theta energy: -21.110
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: 7
=====================================
Write number: 344
Temperature: 0.964286
Total energy: -328.830279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.830279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.059535 (E_RNA)
where:
Base-Base interactions energy: -232.391
where: short stacking energy: -94.220
Base-Backbone interact. energy: -0.504
local terms energy: -96.164771
where:
bonds (distance) C4'-P energy: -16.069
bonds (distance) P-C4' energy: -20.012
flat angles C4'-P-C4' energy: -18.798
flat angles P-C4'-P energy: -13.871
tors. eta vs tors. theta energy: -27.415
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: 3, replica: 8
=====================================
Write number: 344
Temperature: 1.028571
Total energy: -308.135820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.135820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.307167 (E_RNA)
where:
Base-Base interactions energy: -220.470
where: short stacking energy: -88.614
Base-Backbone interact. energy: -0.329
local terms energy: -87.507661
where:
bonds (distance) C4'-P energy: -19.109
bonds (distance) P-C4' energy: -19.393
flat angles C4'-P-C4' energy: -17.327
flat angles P-C4'-P energy: -13.698
tors. eta vs tors. theta energy: -17.980
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: 6
=====================================
Write number: 344
Temperature: 1.092857
Total energy: -308.643184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.643184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.882141 (E_RNA)
where:
Base-Base interactions energy: -223.424
where: short stacking energy: -91.982
Base-Backbone interact. energy: -0.182
local terms energy: -85.276174
where:
bonds (distance) C4'-P energy: -19.340
bonds (distance) P-C4' energy: -17.152
flat angles C4'-P-C4' energy: -17.009
flat angles P-C4'-P energy: -8.154
tors. eta vs tors. theta energy: -23.622
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 344
Temperature: 1.157143
Total energy: -294.825259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.825259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.059539 (E_RNA)
where:
Base-Base interactions energy: -208.739
where: short stacking energy: -85.179
Base-Backbone interact. energy: -0.282
local terms energy: -86.038958
where:
bonds (distance) C4'-P energy: -11.730
bonds (distance) P-C4' energy: -17.157
flat angles C4'-P-C4' energy: -16.479
flat angles P-C4'-P energy: -17.845
tors. eta vs tors. theta energy: -22.828
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: 4
=====================================
Write number: 344
Temperature: 1.221429
Total energy: -278.886713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.886713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.119100 (E_RNA)
where:
Base-Base interactions energy: -200.648
where: short stacking energy: -81.754
Base-Backbone interact. energy: 0.600
local terms energy: -79.070827
where:
bonds (distance) C4'-P energy: -13.953
bonds (distance) P-C4' energy: -20.095
flat angles C4'-P-C4' energy: -22.005
flat angles P-C4'-P energy: -3.894
tors. eta vs tors. theta energy: -19.123
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: 2
=====================================
Write number: 344
Temperature: 1.285714
Total energy: -249.622767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.622767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.756596 (E_RNA)
where:
Base-Base interactions energy: -172.618
where: short stacking energy: -61.059
Base-Backbone interact. energy: 0.228
local terms energy: -77.366186
where:
bonds (distance) C4'-P energy: -11.320
bonds (distance) P-C4' energy: -17.365
flat angles C4'-P-C4' energy: -18.527
flat angles P-C4'-P energy: -13.308
tors. eta vs tors. theta energy: -16.847
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: 344
Temperature: 1.350000
Total energy: -203.182540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.182540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.172758 (E_RNA)
where:
Base-Base interactions energy: -144.325
where: short stacking energy: -65.021
Base-Backbone interact. energy: 1.538
local terms energy: -67.385854
where:
bonds (distance) C4'-P energy: -13.534
bonds (distance) P-C4' energy: -14.283
flat angles C4'-P-C4' energy: -16.973
flat angles P-C4'-P energy: -12.132
tors. eta vs tors. theta energy: -10.464
Dist. restrs. and SS energy: 6.990 (S_DIST_RNA)
chem. 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: -338.833280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.833280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.879586 (E_RNA)
where:
Base-Base interactions energy: -241.284
where: short stacking energy: -97.974
Base-Backbone interact. energy: 0.777
local terms energy: -98.372748
where:
bonds (distance) C4'-P energy: -17.467
bonds (distance) P-C4' energy: -18.953
flat angles C4'-P-C4' energy: -22.296
flat angles P-C4'-P energy: -15.280
tors. eta vs tors. theta energy: -24.377
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: 345
Temperature: 0.964286
Total energy: -329.969971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.969971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.046373 (E_RNA)
where:
Base-Base interactions energy: -235.732
where: short stacking energy: -96.903
Base-Backbone interact. energy: -0.439
local terms energy: -93.874781
where:
bonds (distance) C4'-P energy: -17.774
bonds (distance) P-C4' energy: -19.915
flat angles C4'-P-C4' energy: -20.558
flat angles P-C4'-P energy: -12.237
tors. eta vs tors. theta energy: -23.391
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: 345
Temperature: 1.028571
Total energy: -298.263205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.263205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.459495 (E_RNA)
where:
Base-Base interactions energy: -208.347
where: short stacking energy: -80.614
Base-Backbone interact. energy: -0.688
local terms energy: -89.424114
where:
bonds (distance) C4'-P energy: -17.903
bonds (distance) P-C4' energy: -21.726
flat angles C4'-P-C4' energy: -21.428
flat angles P-C4'-P energy: -11.763
tors. eta vs tors. theta energy: -16.604
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: 6
=====================================
Write number: 345
Temperature: 1.092857
Total energy: -315.769757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.769757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.907757 (E_RNA)
where:
Base-Base interactions energy: -229.663
where: short stacking energy: -82.684
Base-Backbone interact. energy: -0.828
local terms energy: -85.416975
where:
bonds (distance) C4'-P energy: -15.473
bonds (distance) P-C4' energy: -18.491
flat angles C4'-P-C4' energy: -18.606
flat angles P-C4'-P energy: -13.249
tors. eta vs tors. theta energy: -19.599
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: 1
=====================================
Write number: 345
Temperature: 1.157143
Total energy: -288.041496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.041496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.221584 (E_RNA)
where:
Base-Base interactions energy: -216.616
where: short stacking energy: -76.781
Base-Backbone interact. energy: -0.486
local terms energy: -71.119176
where:
bonds (distance) C4'-P energy: -16.022
bonds (distance) P-C4' energy: -20.459
flat angles C4'-P-C4' energy: -15.308
flat angles P-C4'-P energy: -7.227
tors. eta vs tors. theta energy: -12.103
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: 2
=====================================
Write number: 345
Temperature: 1.221429
Total energy: -257.198072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.198072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.439347 (E_RNA)
where:
Base-Base interactions energy: -182.542
where: short stacking energy: -68.720
Base-Backbone interact. energy: -0.524
local terms energy: -74.373169
where:
bonds (distance) C4'-P energy: -15.593
bonds (distance) P-C4' energy: -19.665
flat angles C4'-P-C4' energy: -9.836
flat angles P-C4'-P energy: -15.010
tors. eta vs tors. theta energy: -14.270
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: 7, replica: 4
=====================================
Write number: 345
Temperature: 1.285714
Total energy: -273.745320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.745320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.778680 (E_RNA)
where:
Base-Base interactions energy: -193.118
where: short stacking energy: -77.566
Base-Backbone interact. energy: -0.148
local terms energy: -80.512611
where:
bonds (distance) C4'-P energy: -14.902
bonds (distance) P-C4' energy: -18.687
flat angles C4'-P-C4' energy: -14.850
flat angles P-C4'-P energy: -12.667
tors. eta vs tors. theta energy: -19.406
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: 8, replica: 3
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -241.783881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.783881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.012415 (E_RNA)
where:
Base-Base interactions energy: -165.162
where: short stacking energy: -56.945
Base-Backbone interact. energy: -0.332
local terms energy: -76.519224
where:
bonds (distance) C4'-P energy: -19.960
bonds (distance) P-C4' energy: -19.854
flat angles C4'-P-C4' energy: -13.692
flat angles P-C4'-P energy: -8.979
tors. eta vs tors. theta energy: -14.034
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 346
Temperature: 0.900000
Total energy: -350.526416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.526416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.929873 (E_RNA)
where:
Base-Base interactions energy: -244.022
where: short stacking energy: -99.911
Base-Backbone interact. energy: -0.472
local terms energy: -106.436031
where:
bonds (distance) C4'-P energy: -17.335
bonds (distance) P-C4' energy: -23.558
flat angles C4'-P-C4' energy: -23.223
flat angles P-C4'-P energy: -16.574
tors. eta vs tors. theta energy: -25.746
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 346
Temperature: 0.964286
Total energy: -334.047028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.047028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.047028 (E_RNA)
where:
Base-Base interactions energy: -240.800
where: short stacking energy: -84.070
Base-Backbone interact. energy: -1.477
local terms energy: -91.769170
where:
bonds (distance) C4'-P energy: -15.297
bonds (distance) P-C4' energy: -22.010
flat angles C4'-P-C4' energy: -18.110
flat angles P-C4'-P energy: -13.901
tors. eta vs tors. theta energy: -22.451
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: 346
Temperature: 1.028571
Total energy: -321.198980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.198980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.296148 (E_RNA)
where:
Base-Base interactions energy: -230.646
where: short stacking energy: -98.696
Base-Backbone interact. energy: -0.598
local terms energy: -90.052182
where:
bonds (distance) C4'-P energy: -10.750
bonds (distance) P-C4' energy: -18.832
flat angles C4'-P-C4' energy: -16.171
flat angles P-C4'-P energy: -19.235
tors. eta vs tors. theta energy: -25.065
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: 8
=====================================
Write number: 346
Temperature: 1.092857
Total energy: -310.129996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.129996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.327254 (E_RNA)
where:
Base-Base interactions energy: -219.500
where: short stacking energy: -86.449
Base-Backbone interact. energy: -1.231
local terms energy: -89.595934
where:
bonds (distance) C4'-P energy: -12.066
bonds (distance) P-C4' energy: -22.992
flat angles C4'-P-C4' energy: -20.859
flat angles P-C4'-P energy: -13.567
tors. eta vs tors. theta energy: -20.111
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 346
Temperature: 1.157143
Total energy: -284.951466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.951466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.045185 (E_RNA)
where:
Base-Base interactions energy: -210.019
where: short stacking energy: -70.479
Base-Backbone interact. energy: -0.949
local terms energy: -74.077097
where:
bonds (distance) C4'-P energy: -16.544
bonds (distance) P-C4' energy: -12.172
flat angles C4'-P-C4' energy: -18.933
flat angles P-C4'-P energy: -10.288
tors. eta vs tors. theta energy: -16.140
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: 2
=====================================
Write number: 346
Temperature: 1.221429
Total energy: -260.932567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.932567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.015735 (E_RNA)
where:
Base-Base interactions energy: -182.999
where: short stacking energy: -72.703
Base-Backbone interact. energy: -0.556
local terms energy: -77.460264
where:
bonds (distance) C4'-P energy: -14.051
bonds (distance) P-C4' energy: -14.065
flat angles C4'-P-C4' energy: -22.538
flat angles P-C4'-P energy: -7.862
tors. eta vs tors. theta energy: -18.943
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: 7, replica: 3
=====================================
Write number: 346
Temperature: 1.285714
Total energy: -252.236273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.236273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.242350 (E_RNA)
where:
Base-Base interactions energy: -170.951
where: short stacking energy: -62.918
Base-Backbone interact. energy: 1.136
local terms energy: -82.426777
where:
bonds (distance) C4'-P energy: -17.819
bonds (distance) P-C4' energy: -17.647
flat angles C4'-P-C4' energy: -19.914
flat angles P-C4'-P energy: -12.974
tors. eta vs tors. theta energy: -14.073
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: 4
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -269.980862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.980862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.225485 (E_RNA)
where:
Base-Base interactions energy: -193.623
where: short stacking energy: -73.024
Base-Backbone interact. energy: -0.356
local terms energy: -76.246642
where:
bonds (distance) C4'-P energy: -15.062
bonds (distance) P-C4' energy: -17.245
flat angles C4'-P-C4' energy: -19.197
flat angles P-C4'-P energy: -10.500
tors. eta vs tors. theta energy: -14.243
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: 1, replica: 5
=====================================
Write number: 347
Temperature: 0.900000
Total energy: -338.911073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.911073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.919737 (E_RNA)
where:
Base-Base interactions energy: -247.037
where: short stacking energy: -103.045
Base-Backbone interact. energy: -0.443
local terms energy: -91.439524
where:
bonds (distance) C4'-P energy: -19.083
bonds (distance) P-C4' energy: -19.349
flat angles C4'-P-C4' energy: -21.278
flat angles P-C4'-P energy: -8.231
tors. eta vs tors. theta energy: -23.499
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: 7
=====================================
Write number: 347
Temperature: 0.964286
Total energy: -331.560724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.560724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.894445 (E_RNA)
where:
Base-Base interactions energy: -234.343
where: short stacking energy: -84.690
Base-Backbone interact. energy: -0.568
local terms energy: -96.982905
where:
bonds (distance) C4'-P energy: -20.741
bonds (distance) P-C4' energy: -22.967
flat angles C4'-P-C4' energy: -18.988
flat angles P-C4'-P energy: -12.659
tors. eta vs tors. theta energy: -21.627
Dist. restrs. and SS energy: 0.334 (S_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: 347
Temperature: 1.028571
Total energy: -323.179610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.179610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.259946 (E_RNA)
where:
Base-Base interactions energy: -235.026
where: short stacking energy: -94.699
Base-Backbone interact. energy: -0.843
local terms energy: -87.391165
where:
bonds (distance) C4'-P energy: -16.193
bonds (distance) P-C4' energy: -17.586
flat angles C4'-P-C4' energy: -16.858
flat angles P-C4'-P energy: -13.778
tors. eta vs tors. theta energy: -22.976
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: 8
=====================================
Write number: 347
Temperature: 1.092857
Total energy: -315.669885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.669885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.746140 (E_RNA)
where:
Base-Base interactions energy: -227.874
where: short stacking energy: -87.983
Base-Backbone interact. energy: -0.372
local terms energy: -87.499832
where:
bonds (distance) C4'-P energy: -12.385
bonds (distance) P-C4' energy: -19.481
flat angles C4'-P-C4' energy: -19.362
flat angles P-C4'-P energy: -13.711
tors. eta vs tors. theta energy: -22.562
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: 1
=====================================
Write number: 347
Temperature: 1.157143
Total energy: -285.600288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.600288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.852023 (E_RNA)
where:
Base-Base interactions energy: -206.885
where: short stacking energy: -80.958
Base-Backbone interact. energy: -1.119
local terms energy: -77.847847
where:
bonds (distance) C4'-P energy: -17.041
bonds (distance) P-C4' energy: -21.205
flat angles C4'-P-C4' energy: -18.765
flat angles P-C4'-P energy: -7.096
tors. eta vs tors. theta energy: -13.741
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: 6, replica: 2
=====================================
Write number: 347
Temperature: 1.221429
Total energy: -256.188392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.188392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.436727 (E_RNA)
where:
Base-Base interactions energy: -192.654
where: short stacking energy: -68.269
Base-Backbone interact. energy: -0.205
local terms energy: -63.577377
where:
bonds (distance) C4'-P energy: -10.647
bonds (distance) P-C4' energy: -14.384
flat angles C4'-P-C4' energy: -16.070
flat angles P-C4'-P energy: -7.682
tors. eta vs tors. theta energy: -14.795
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: 3
=====================================
Write number: 347
Temperature: 1.285714
Total energy: -270.414409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.414409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.751298 (E_RNA)
where:
Base-Base interactions energy: -196.720
where: short stacking energy: -76.923
Base-Backbone interact. energy: -0.572
local terms energy: -73.458982
where:
bonds (distance) C4'-P energy: -16.892
bonds (distance) P-C4' energy: -15.136
flat angles C4'-P-C4' energy: -16.541
flat angles P-C4'-P energy: -5.667
tors. eta vs tors. theta energy: -19.223
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -270.215904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.215904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.369647 (E_RNA)
where:
Base-Base interactions energy: -198.067
where: short stacking energy: -79.252
Base-Backbone interact. energy: -0.375
local terms energy: -71.927771
where:
bonds (distance) C4'-P energy: -10.326
bonds (distance) P-C4' energy: -12.557
flat angles C4'-P-C4' energy: -20.062
flat angles P-C4'-P energy: -12.157
tors. eta vs tors. theta energy: -16.825
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: 1, replica: 5
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -343.203288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.203288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.228244 (E_RNA)
where:
Base-Base interactions energy: -241.116
where: short stacking energy: -93.242
Base-Backbone interact. energy: -0.232
local terms energy: -101.880560
where:
bonds (distance) C4'-P energy: -20.018
bonds (distance) P-C4' energy: -22.011
flat angles C4'-P-C4' energy: -19.678
flat angles P-C4'-P energy: -15.490
tors. eta vs tors. theta energy: -24.682
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: 7
=====================================
Write number: 348
Temperature: 0.964286
Total energy: -327.303722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.303722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.409084 (E_RNA)
where:
Base-Base interactions energy: -234.787
where: short stacking energy: -94.742
Base-Backbone interact. energy: -0.958
local terms energy: -91.663942
where:
bonds (distance) C4'-P energy: -17.230
bonds (distance) P-C4' energy: -14.397
flat angles C4'-P-C4' energy: -21.147
flat angles P-C4'-P energy: -12.780
tors. eta vs tors. theta energy: -26.110
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: 8
=====================================
Write number: 348
Temperature: 1.028571
Total energy: -332.112022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.112022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.178217 (E_RNA)
where:
Base-Base interactions energy: -237.237
where: short stacking energy: -99.589
Base-Backbone interact. energy: -0.511
local terms energy: -94.430101
where:
bonds (distance) C4'-P energy: -17.427
bonds (distance) P-C4' energy: -17.433
flat angles C4'-P-C4' energy: -17.011
flat angles P-C4'-P energy: -17.670
tors. eta vs tors. theta energy: -24.890
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: 4, replica: 6
=====================================
Write number: 348
Temperature: 1.092857
Total energy: -320.761153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.761153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.147736 (E_RNA)
where:
Base-Base interactions energy: -228.098
where: short stacking energy: -94.927
Base-Backbone interact. energy: -0.834
local terms energy: -92.215989
where:
bonds (distance) C4'-P energy: -11.043
bonds (distance) P-C4' energy: -20.773
flat angles C4'-P-C4' energy: -19.515
flat angles P-C4'-P energy: -14.849
tors. eta vs tors. theta energy: -26.037
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: 2
=====================================
Write number: 348
Temperature: 1.157143
Total energy: -255.807747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.807747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.003297 (E_RNA)
where:
Base-Base interactions energy: -186.138
where: short stacking energy: -67.601
Base-Backbone interact. energy: -0.458
local terms energy: -69.408045
where:
bonds (distance) C4'-P energy: -15.257
bonds (distance) P-C4' energy: -17.543
flat angles C4'-P-C4' energy: -19.461
flat angles P-C4'-P energy: -6.607
tors. eta vs tors. theta energy: -10.540
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: 1
=====================================
Write number: 348
Temperature: 1.221429
Total energy: -281.740500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.740500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.092667 (E_RNA)
where:
Base-Base interactions energy: -202.200
where: short stacking energy: -77.193
Base-Backbone interact. energy: -2.091
local terms energy: -77.801479
where:
bonds (distance) C4'-P energy: -11.274
bonds (distance) P-C4' energy: -16.706
flat angles C4'-P-C4' energy: -17.761
flat angles P-C4'-P energy: -11.792
tors. eta vs tors. theta energy: -20.269
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: 7, replica: 3
=====================================
Write number: 348
Temperature: 1.285714
Total energy: -261.272060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.272060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.476159 (E_RNA)
where:
Base-Base interactions energy: -185.250
where: short stacking energy: -67.305
Base-Backbone interact. energy: -0.408
local terms energy: -75.818185
where:
bonds (distance) C4'-P energy: -20.212
bonds (distance) P-C4' energy: -13.876
flat angles C4'-P-C4' energy: -14.371
flat angles P-C4'-P energy: -12.539
tors. eta vs tors. theta energy: -14.821
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: 8, replica: 4
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -256.741917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.741917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.057431 (E_RNA)
where:
Base-Base interactions energy: -174.450
where: short stacking energy: -59.994
Base-Backbone interact. energy: -0.553
local terms energy: -82.054455
where:
bonds (distance) C4'-P energy: -18.672
bonds (distance) P-C4' energy: -18.741
flat angles C4'-P-C4' energy: -17.938
flat angles P-C4'-P energy: -11.431
tors. eta vs tors. theta energy: -15.271
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: 1, replica: 5
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -342.736878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.736878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.755495 (E_RNA)
where:
Base-Base interactions energy: -255.939
where: short stacking energy: -97.114
Base-Backbone interact. energy: -0.400
local terms energy: -86.417034
where:
bonds (distance) C4'-P energy: -17.273
bonds (distance) P-C4' energy: -11.586
flat angles C4'-P-C4' energy: -19.176
flat angles P-C4'-P energy: -14.247
tors. eta vs tors. theta energy: -24.135
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: 349
Temperature: 0.964286
Total energy: -343.620886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.620886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.661166 (E_RNA)
where:
Base-Base interactions energy: -251.626
where: short stacking energy: -103.154
Base-Backbone interact. energy: 1.218
local terms energy: -93.252387
where:
bonds (distance) C4'-P energy: -15.709
bonds (distance) P-C4' energy: -16.208
flat angles C4'-P-C4' energy: -19.493
flat angles P-C4'-P energy: -17.392
tors. eta vs tors. theta energy: -24.451
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: 349
Temperature: 1.028571
Total energy: -328.222822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.222822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.284194 (E_RNA)
where:
Base-Base interactions energy: -234.580
where: short stacking energy: -98.605
Base-Backbone interact. energy: -0.471
local terms energy: -93.232437
where:
bonds (distance) C4'-P energy: -17.902
bonds (distance) P-C4' energy: -16.910
flat angles C4'-P-C4' energy: -22.407
flat angles P-C4'-P energy: -12.618
tors. eta vs tors. theta energy: -23.396
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: 349
Temperature: 1.092857
Total energy: -310.976140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.976140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.002740 (E_RNA)
where:
Base-Base interactions energy: -235.154
where: short stacking energy: -96.728
Base-Backbone interact. energy: -0.986
local terms energy: -74.862080
where:
bonds (distance) C4'-P energy: -12.310
bonds (distance) P-C4' energy: -15.593
flat angles C4'-P-C4' energy: -13.991
flat angles P-C4'-P energy: -7.932
tors. eta vs tors. theta energy: -25.035
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: 2
=====================================
Write number: 349
Temperature: 1.157143
Total energy: -276.637235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.637235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.785529 (E_RNA)
where:
Base-Base interactions energy: -200.582
where: short stacking energy: -75.721
Base-Backbone interact. energy: -0.678
local terms energy: -75.525621
where:
bonds (distance) C4'-P energy: -11.670
bonds (distance) P-C4' energy: -12.509
flat angles C4'-P-C4' energy: -18.508
flat angles P-C4'-P energy: -13.680
tors. eta vs tors. theta energy: -19.159
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: 6, replica: 3
=====================================
Write number: 349
Temperature: 1.221429
Total energy: -255.567466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.567466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.851984 (E_RNA)
where:
Base-Base interactions energy: -183.486
where: short stacking energy: -69.081
Base-Backbone interact. energy: -0.276
local terms energy: -72.090325
where:
bonds (distance) C4'-P energy: -18.440
bonds (distance) P-C4' energy: -13.417
flat angles C4'-P-C4' energy: -20.277
flat angles P-C4'-P energy: -8.539
tors. eta vs tors. theta energy: -11.417
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: 349
Temperature: 1.285714
Total energy: -282.350253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.350253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.411378 (E_RNA)
where:
Base-Base interactions energy: -210.126
where: short stacking energy: -73.805
Base-Backbone interact. energy: -0.820
local terms energy: -71.464853
where:
bonds (distance) C4'-P energy: -14.958
bonds (distance) P-C4' energy: -17.831
flat angles C4'-P-C4' energy: -13.318
flat angles P-C4'-P energy: -1.838
tors. eta vs tors. theta energy: -23.519
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: 8, replica: 4
=====================================
Write number: 349
Temperature: 1.350000
Total energy: -248.888191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.888191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.115281 (E_RNA)
where:
Base-Base interactions energy: -183.413
where: short stacking energy: -73.936
Base-Backbone interact. energy: -0.662
local terms energy: -65.039623
where:
bonds (distance) C4'-P energy: -15.878
bonds (distance) P-C4' energy: -10.311
flat angles C4'-P-C4' energy: -16.257
flat angles P-C4'-P energy: -8.325
tors. eta vs tors. theta energy: -14.268
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: 1, replica: 8
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -349.730687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.730687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.732844 (E_RNA)
where:
Base-Base interactions energy: -253.452
where: short stacking energy: -108.130
Base-Backbone interact. energy: -0.360
local terms energy: -95.920844
where:
bonds (distance) C4'-P energy: -20.721
bonds (distance) P-C4' energy: -16.682
flat angles C4'-P-C4' energy: -20.522
flat angles P-C4'-P energy: -15.270
tors. eta vs tors. theta energy: -22.725
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: 5
=====================================
Write number: 350
Temperature: 0.964286
Total energy: -330.737653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.737653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.822862 (E_RNA)
where:
Base-Base interactions energy: -242.119
where: short stacking energy: -92.128
Base-Backbone interact. energy: -0.887
local terms energy: -87.816349
where:
bonds (distance) C4'-P energy: -21.798
bonds (distance) P-C4' energy: -14.718
flat angles C4'-P-C4' energy: -17.173
flat angles P-C4'-P energy: -14.078
tors. eta vs tors. theta energy: -20.049
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: 350
Temperature: 1.028571
Total energy: -325.701534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.701534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.794580 (E_RNA)
where:
Base-Base interactions energy: -237.291
where: short stacking energy: -97.318
Base-Backbone interact. energy: 0.741
local terms energy: -89.244233
where:
bonds (distance) C4'-P energy: -16.727
bonds (distance) P-C4' energy: -18.629
flat angles C4'-P-C4' energy: -18.335
flat angles P-C4'-P energy: -12.682
tors. eta vs tors. theta energy: -22.872
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: 7
=====================================
Write number: 350
Temperature: 1.092857
Total energy: -319.661220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.661220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.685128 (E_RNA)
where:
Base-Base interactions energy: -235.517
where: short stacking energy: -86.529
Base-Backbone interact. energy: -0.583
local terms energy: -83.585123
where:
bonds (distance) C4'-P energy: -15.349
bonds (distance) P-C4' energy: -14.800
flat angles C4'-P-C4' energy: -18.868
flat angles P-C4'-P energy: -10.727
tors. eta vs tors. theta energy: -23.842
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: 2
=====================================
Write number: 350
Temperature: 1.157143
Total energy: -314.665642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.665642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.908161 (E_RNA)
where:
Base-Base interactions energy: -224.866
where: short stacking energy: -86.233
Base-Backbone interact. energy: -0.299
local terms energy: -89.743768
where:
bonds (distance) C4'-P energy: -15.033
bonds (distance) P-C4' energy: -13.559
flat angles C4'-P-C4' energy: -21.837
flat angles P-C4'-P energy: -15.762
tors. eta vs tors. theta energy: -23.553
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: 3
=====================================
Write number: 350
Temperature: 1.221429
Total energy: -279.698319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.698319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.985866 (E_RNA)
where:
Base-Base interactions energy: -198.820
where: short stacking energy: -80.621
Base-Backbone interact. energy: 3.109
local terms energy: -84.275348
where:
bonds (distance) C4'-P energy: -19.857
bonds (distance) P-C4' energy: -18.880
flat angles C4'-P-C4' energy: -17.758
flat angles P-C4'-P energy: -11.544
tors. eta vs tors. theta energy: -16.236
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: 7, replica: 4
=====================================
Write number: 350
Temperature: 1.285714
Total energy: -259.382832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.382832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.843773 (E_RNA)
where:
Base-Base interactions energy: -184.405
where: short stacking energy: -71.032
Base-Backbone interact. energy: 0.390
local terms energy: -75.828456
where:
bonds (distance) C4'-P energy: -12.758
bonds (distance) P-C4' energy: -20.971
flat angles C4'-P-C4' energy: -16.421
flat angles P-C4'-P energy: -11.187
tors. eta vs tors. theta energy: -14.491
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: 8, replica: 1
=====================================
Write number: 350
Temperature: 1.350000
Total energy: -286.966523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.966523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.111255 (E_RNA)
where:
Base-Base interactions energy: -211.055
where: short stacking energy: -79.562
Base-Backbone interact. energy: 0.770
local terms energy: -76.827120
where:
bonds (distance) C4'-P energy: -18.006
bonds (distance) P-C4' energy: -19.275
flat angles C4'-P-C4' energy: -14.130
flat angles P-C4'-P energy: -6.650
tors. eta vs tors. theta energy: -18.766
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: 1, replica: 8
=====================================
Write number: 351
Temperature: 0.900000
Total energy: -338.691601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.691601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.696920 (E_RNA)
where:
Base-Base interactions energy: -246.572
where: short stacking energy: -95.793
Base-Backbone interact. energy: -0.483
local terms energy: -91.641490
where:
bonds (distance) C4'-P energy: -19.215
bonds (distance) P-C4' energy: -18.343
flat angles C4'-P-C4' energy: -20.468
flat angles P-C4'-P energy: -11.445
tors. eta vs tors. theta energy: -22.170
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: 6
=====================================
Write number: 351
Temperature: 0.964286
Total energy: -331.394694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.394694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.468089 (E_RNA)
where:
Base-Base interactions energy: -234.405
where: short stacking energy: -95.019
Base-Backbone interact. energy: -0.972
local terms energy: -96.091349
where:
bonds (distance) C4'-P energy: -19.505
bonds (distance) P-C4' energy: -18.727
flat angles C4'-P-C4' energy: -18.786
flat angles P-C4'-P energy: -14.048
tors. eta vs tors. theta energy: -25.025
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: 5
=====================================
Write number: 351
Temperature: 1.028571
Total energy: -320.221219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.221219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.342524 (E_RNA)
where:
Base-Base interactions energy: -229.033
where: short stacking energy: -85.926
Base-Backbone interact. energy: -1.113
local terms energy: -90.196119
where:
bonds (distance) C4'-P energy: -15.142
bonds (distance) P-C4' energy: -20.682
flat angles C4'-P-C4' energy: -16.796
flat angles P-C4'-P energy: -16.250
tors. eta vs tors. theta energy: -21.326
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: 2
=====================================
Write number: 351
Temperature: 1.092857
Total energy: -305.147966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.147966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.422430 (E_RNA)
where:
Base-Base interactions energy: -209.603
where: short stacking energy: -85.706
Base-Backbone interact. energy: -1.110
local terms energy: -94.709558
where:
bonds (distance) C4'-P energy: -19.538
bonds (distance) P-C4' energy: -18.872
flat angles C4'-P-C4' energy: -22.523
flat angles P-C4'-P energy: -10.015
tors. eta vs tors. theta energy: -23.762
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: 5, replica: 7
=====================================
Write number: 351
Temperature: 1.157143
Total energy: -305.460343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.460343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.703289 (E_RNA)
where:
Base-Base interactions energy: -221.437
where: short stacking energy: -85.408
Base-Backbone interact. energy: -1.362
local terms energy: -82.904524
where:
bonds (distance) C4'-P energy: -17.020
bonds (distance) P-C4' energy: -19.106
flat angles C4'-P-C4' energy: -16.898
flat angles P-C4'-P energy: -8.156
tors. eta vs tors. theta energy: -21.725
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: 3
=====================================
Write number: 351
Temperature: 1.221429
Total energy: -289.448439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.448439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.488798 (E_RNA)
where:
Base-Base interactions energy: -207.691
where: short stacking energy: -83.171
Base-Backbone interact. energy: -1.050
local terms energy: -80.747722
where:
bonds (distance) C4'-P energy: -13.293
bonds (distance) P-C4' energy: -22.748
flat angles C4'-P-C4' energy: -16.156
flat angles P-C4'-P energy: -10.144
tors. eta vs tors. theta energy: -18.407
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: 7, replica: 4
=====================================
Write number: 351
Temperature: 1.285714
Total energy: -277.585338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.585338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.794661 (E_RNA)
where:
Base-Base interactions energy: -202.970
where: short stacking energy: -89.231
Base-Backbone interact. energy: -0.146
local terms energy: -74.678886
where:
bonds (distance) C4'-P energy: -10.497
bonds (distance) P-C4' energy: -16.433
flat angles C4'-P-C4' energy: -17.428
flat angles P-C4'-P energy: -6.126
tors. eta vs tors. theta energy: -24.195
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: 8, replica: 1
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -283.090425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.090425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.527643 (E_RNA)
where:
Base-Base interactions energy: -216.997
where: short stacking energy: -80.794
Base-Backbone interact. energy: -0.705
local terms energy: -65.825706
where:
bonds (distance) C4'-P energy: -9.409
bonds (distance) P-C4' energy: -6.358
flat angles C4'-P-C4' energy: -17.520
flat angles P-C4'-P energy: -14.244
tors. eta vs tors. theta energy: -18.295
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -342.436424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.436424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.471844 (E_RNA)
where:
Base-Base interactions energy: -251.585
where: short stacking energy: -100.857
Base-Backbone interact. energy: -1.084
local terms energy: -89.802708
where:
bonds (distance) C4'-P energy: -19.393
bonds (distance) P-C4' energy: -13.625
flat angles C4'-P-C4' energy: -19.540
flat angles P-C4'-P energy: -15.863
tors. eta vs tors. theta energy: -21.382
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: 6
=====================================
Write number: 352
Temperature: 0.964286
Total energy: -331.706695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.706695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.824916 (E_RNA)
where:
Base-Base interactions energy: -241.566
where: short stacking energy: -95.959
Base-Backbone interact. energy: -0.424
local terms energy: -89.835164
where:
bonds (distance) C4'-P energy: -17.359
bonds (distance) P-C4' energy: -21.661
flat angles C4'-P-C4' energy: -20.399
flat angles P-C4'-P energy: -11.305
tors. eta vs tors. theta energy: -19.110
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: 5
=====================================
Write number: 352
Temperature: 1.028571
Total energy: -323.585518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.585518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.696825 (E_RNA)
where:
Base-Base interactions energy: -224.680
where: short stacking energy: -81.295
Base-Backbone interact. energy: -2.710
local terms energy: -96.306556
where:
bonds (distance) C4'-P energy: -14.088
bonds (distance) P-C4' energy: -22.821
flat angles C4'-P-C4' energy: -21.921
flat angles P-C4'-P energy: -13.031
tors. eta vs tors. theta energy: -24.446
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: 2
=====================================
Write number: 352
Temperature: 1.092857
Total energy: -308.717886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.717886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.861950 (E_RNA)
where:
Base-Base interactions energy: -216.578
where: short stacking energy: -88.277
Base-Backbone interact. energy: -0.245
local terms energy: -92.038691
where:
bonds (distance) C4'-P energy: -16.171
bonds (distance) P-C4' energy: -23.113
flat angles C4'-P-C4' energy: -16.388
flat angles P-C4'-P energy: -11.809
tors. eta vs tors. theta energy: -24.556
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: 5, replica: 3
=====================================
Write number: 352
Temperature: 1.157143
Total energy: -279.561286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.561286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.736561 (E_RNA)
where:
Base-Base interactions energy: -199.470
where: short stacking energy: -76.830
Base-Backbone interact. energy: -0.697
local terms energy: -79.569560
where:
bonds (distance) C4'-P energy: -14.144
bonds (distance) P-C4' energy: -17.234
flat angles C4'-P-C4' energy: -20.733
flat angles P-C4'-P energy: -8.977
tors. eta vs tors. theta energy: -18.482
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: 7
=====================================
Write number: 352
Temperature: 1.221429
Total energy: -295.189008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.189008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.244502 (E_RNA)
where:
Base-Base interactions energy: -211.913
where: short stacking energy: -77.212
Base-Backbone interact. energy: -0.148
local terms energy: -83.184070
where:
bonds (distance) C4'-P energy: -16.594
bonds (distance) P-C4' energy: -20.697
flat angles C4'-P-C4' energy: -18.098
flat angles P-C4'-P energy: -7.418
tors. eta vs tors. theta energy: -20.377
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: 352
Temperature: 1.285714
Total energy: -287.472574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.472574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.647392 (E_RNA)
where:
Base-Base interactions energy: -208.120
where: short stacking energy: -81.115
Base-Backbone interact. energy: -0.433
local terms energy: -79.094680
where:
bonds (distance) C4'-P energy: -13.882
bonds (distance) P-C4' energy: -17.276
flat angles C4'-P-C4' energy: -17.726
flat angles P-C4'-P energy: -12.322
tors. eta vs tors. theta energy: -17.889
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: 8, replica: 4
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -270.582731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.582731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.713659 (E_RNA)
where:
Base-Base interactions energy: -192.364
where: short stacking energy: -75.479
Base-Backbone interact. energy: -0.390
local terms energy: -77.960055
where:
bonds (distance) C4'-P energy: -13.591
bonds (distance) P-C4' energy: -13.260
flat angles C4'-P-C4' energy: -23.713
flat angles P-C4'-P energy: -13.977
tors. eta vs tors. theta energy: -13.420
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: 1, replica: 8
=====================================
Write number: 353
Temperature: 0.900000
Total energy: -334.092628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.092628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.221482 (E_RNA)
where:
Base-Base interactions energy: -239.700
where: short stacking energy: -96.949
Base-Backbone interact. energy: -0.239
local terms energy: -94.282232
where:
bonds (distance) C4'-P energy: -18.921
bonds (distance) P-C4' energy: -17.717
flat angles C4'-P-C4' energy: -21.851
flat angles P-C4'-P energy: -13.511
tors. eta vs tors. theta energy: -22.283
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 353
Temperature: 0.964286
Total energy: -322.078475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.078475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.083927 (E_RNA)
where:
Base-Base interactions energy: -233.735
where: short stacking energy: -90.499
Base-Backbone interact. energy: -0.434
local terms energy: -87.914898
where:
bonds (distance) C4'-P energy: -17.981
bonds (distance) P-C4' energy: -19.041
flat angles C4'-P-C4' energy: -17.502
flat angles P-C4'-P energy: -10.775
tors. eta vs tors. theta energy: -22.617
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: 5
=====================================
Write number: 353
Temperature: 1.028571
Total energy: -318.026648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.026648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.174852 (E_RNA)
where:
Base-Base interactions energy: -229.375
where: short stacking energy: -86.754
Base-Backbone interact. energy: -0.592
local terms energy: -88.208086
where:
bonds (distance) C4'-P energy: -15.265
bonds (distance) P-C4' energy: -17.645
flat angles C4'-P-C4' energy: -17.754
flat angles P-C4'-P energy: -13.161
tors. eta vs tors. theta energy: -24.384
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: 3
=====================================
Write number: 353
Temperature: 1.092857
Total energy: -298.511474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.511474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.789536 (E_RNA)
where:
Base-Base interactions energy: -210.668
where: short stacking energy: -75.988
Base-Backbone interact. energy: -0.452
local terms energy: -87.669436
where:
bonds (distance) C4'-P energy: -17.661
bonds (distance) P-C4' energy: -20.978
flat angles C4'-P-C4' energy: -19.106
flat angles P-C4'-P energy: -13.513
tors. eta vs tors. theta energy: -16.411
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 353
Temperature: 1.157143
Total energy: -275.821685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.821685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.904878 (E_RNA)
where:
Base-Base interactions energy: -190.194
where: short stacking energy: -70.972
Base-Backbone interact. energy: -0.359
local terms energy: -85.351484
where:
bonds (distance) C4'-P energy: -17.033
bonds (distance) P-C4' energy: -15.962
flat angles C4'-P-C4' energy: -19.745
flat angles P-C4'-P energy: -15.330
tors. eta vs tors. theta energy: -17.282
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: 353
Temperature: 1.221429
Total energy: -298.416334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.416334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.622443 (E_RNA)
where:
Base-Base interactions energy: -211.108
where: short stacking energy: -90.849
Base-Backbone interact. energy: -0.324
local terms energy: -87.190661
where:
bonds (distance) C4'-P energy: -11.795
bonds (distance) P-C4' energy: -21.356
flat angles C4'-P-C4' energy: -19.578
flat angles P-C4'-P energy: -10.325
tors. eta vs tors. theta energy: -24.137
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: 7, replica: 7
=====================================
Write number: 353
Temperature: 1.285714
Total energy: -292.063379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.063379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.384448 (E_RNA)
where:
Base-Base interactions energy: -213.294
where: short stacking energy: -86.781
Base-Backbone interact. energy: 0.249
local terms energy: -79.339490
where:
bonds (distance) C4'-P energy: -13.839
bonds (distance) P-C4' energy: -15.628
flat angles C4'-P-C4' energy: -14.788
flat angles P-C4'-P energy: -13.274
tors. eta vs tors. theta energy: -21.811
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: 8, replica: 4
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -272.131168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.131168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.534394 (E_RNA)
where:
Base-Base interactions energy: -192.477
where: short stacking energy: -71.597
Base-Backbone interact. energy: -0.166
local terms energy: -79.891973
where:
bonds (distance) C4'-P energy: -14.608
bonds (distance) P-C4' energy: -15.806
flat angles C4'-P-C4' energy: -15.895
flat angles P-C4'-P energy: -13.969
tors. eta vs tors. theta energy: -19.614
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 354
Temperature: 0.900000
Total energy: -326.280075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.280075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.515860 (E_RNA)
where:
Base-Base interactions energy: -236.819
where: short stacking energy: -96.727
Base-Backbone interact. energy: -0.395
local terms energy: -89.302068
where:
bonds (distance) C4'-P energy: -17.133
bonds (distance) P-C4' energy: -20.745
flat angles C4'-P-C4' energy: -21.549
flat angles P-C4'-P energy: -10.573
tors. eta vs tors. theta energy: -19.302
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 354
Temperature: 0.964286
Total energy: -332.505802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.505802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.517273 (E_RNA)
where:
Base-Base interactions energy: -235.600
where: short stacking energy: -87.331
Base-Backbone interact. energy: -0.586
local terms energy: -96.330654
where:
bonds (distance) C4'-P energy: -19.920
bonds (distance) P-C4' energy: -18.794
flat angles C4'-P-C4' energy: -20.518
flat angles P-C4'-P energy: -13.429
tors. eta vs tors. theta energy: -23.668
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: 5
=====================================
Write number: 354
Temperature: 1.028571
Total energy: -321.138435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.138435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.171195 (E_RNA)
where:
Base-Base interactions energy: -228.592
where: short stacking energy: -91.653
Base-Backbone interact. energy: -0.839
local terms energy: -91.740467
where:
bonds (distance) C4'-P energy: -18.300
bonds (distance) P-C4' energy: -19.143
flat angles C4'-P-C4' energy: -19.043
flat angles P-C4'-P energy: -10.338
tors. eta vs tors. theta energy: -24.918
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 354
Temperature: 1.092857
Total energy: -291.510118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.510118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.607970 (E_RNA)
where:
Base-Base interactions energy: -205.809
where: short stacking energy: -79.449
Base-Backbone interact. energy: -1.023
local terms energy: -84.775121
where:
bonds (distance) C4'-P energy: -21.806
bonds (distance) P-C4' energy: -22.202
flat angles C4'-P-C4' energy: -8.115
flat angles P-C4'-P energy: -14.887
tors. eta vs tors. theta energy: -17.766
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: 1
=====================================
Write number: 354
Temperature: 1.157143
Total energy: -281.568822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.568822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.837284 (E_RNA)
where:
Base-Base interactions energy: -204.781
where: short stacking energy: -76.858
Base-Backbone interact. energy: -0.229
local terms energy: -76.827601
where:
bonds (distance) C4'-P energy: -11.526
bonds (distance) P-C4' energy: -19.649
flat angles C4'-P-C4' energy: -17.711
flat angles P-C4'-P energy: -11.213
tors. eta vs tors. theta energy: -16.729
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: 6, replica: 2
=====================================
Write number: 354
Temperature: 1.221429
Total energy: -284.019250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.019250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.109925 (E_RNA)
where:
Base-Base interactions energy: -214.008
where: short stacking energy: -84.395
Base-Backbone interact. energy: 3.181
local terms energy: -73.282950
where:
bonds (distance) C4'-P energy: -9.580
bonds (distance) P-C4' energy: -12.484
flat angles C4'-P-C4' energy: -17.760
flat angles P-C4'-P energy: -10.589
tors. eta vs tors. theta energy: -22.870
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: 7, replica: 4
=====================================
Write number: 354
Temperature: 1.285714
Total energy: -268.073363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.073363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.352869 (E_RNA)
where:
Base-Base interactions energy: -193.372
where: short stacking energy: -70.764
Base-Backbone interact. energy: -0.477
local terms energy: -74.503858
where:
bonds (distance) C4'-P energy: -17.645
bonds (distance) P-C4' energy: -10.552
flat angles C4'-P-C4' energy: -15.579
flat angles P-C4'-P energy: -10.296
tors. eta vs tors. theta energy: -20.432
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: 8, replica: 7
=====================================
Write number: 354
Temperature: 1.350000
Total energy: -277.877939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.877939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.968551 (E_RNA)
where:
Base-Base interactions energy: -196.099
where: short stacking energy: -76.998
Base-Backbone interact. energy: -1.056
local terms energy: -80.814400
where:
bonds (distance) C4'-P energy: -12.517
bonds (distance) P-C4' energy: -20.103
flat angles C4'-P-C4' energy: -18.406
flat angles P-C4'-P energy: -8.112
tors. eta vs tors. theta energy: -21.676
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -330.897297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.897297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.954117 (E_RNA)
where:
Base-Base interactions energy: -236.897
where: short stacking energy: -94.259
Base-Backbone interact. energy: -1.015
local terms energy: -93.042785
where:
bonds (distance) C4'-P energy: -17.626
bonds (distance) P-C4' energy: -17.641
flat angles C4'-P-C4' energy: -23.709
flat angles P-C4'-P energy: -11.773
tors. eta vs tors. theta energy: -22.295
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: 6
=====================================
Write number: 355
Temperature: 0.964286
Total energy: -323.053783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.053783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.179447 (E_RNA)
where:
Base-Base interactions energy: -233.639
where: short stacking energy: -87.973
Base-Backbone interact. energy: -1.563
local terms energy: -87.977730
where:
bonds (distance) C4'-P energy: -20.197
bonds (distance) P-C4' energy: -18.750
flat angles C4'-P-C4' energy: -19.884
flat angles P-C4'-P energy: -12.494
tors. eta vs tors. theta energy: -16.652
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 355
Temperature: 1.028571
Total energy: -318.163143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.163143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.291543 (E_RNA)
where:
Base-Base interactions energy: -227.340
where: short stacking energy: -93.710
Base-Backbone interact. energy: -0.673
local terms energy: -90.278484
where:
bonds (distance) C4'-P energy: -19.969
bonds (distance) P-C4' energy: -13.875
flat angles C4'-P-C4' energy: -19.879
flat angles P-C4'-P energy: -14.571
tors. eta vs tors. theta energy: -21.985
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 355
Temperature: 1.092857
Total energy: -317.743221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.743221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.770386 (E_RNA)
where:
Base-Base interactions energy: -220.480
where: short stacking energy: -90.010
Base-Backbone interact. energy: -0.719
local terms energy: -96.571599
where:
bonds (distance) C4'-P energy: -19.322
bonds (distance) P-C4' energy: -19.297
flat angles C4'-P-C4' energy: -18.941
flat angles P-C4'-P energy: -15.451
tors. eta vs tors. theta energy: -23.560
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: 3
=====================================
Write number: 355
Temperature: 1.157143
Total energy: -270.094728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.094728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.096563 (E_RNA)
where:
Base-Base interactions energy: -197.973
where: short stacking energy: -68.251
Base-Backbone interact. energy: -0.433
local terms energy: -71.691271
where:
bonds (distance) C4'-P energy: -11.407
bonds (distance) P-C4' energy: -18.151
flat angles C4'-P-C4' energy: -13.942
flat angles P-C4'-P energy: -12.429
tors. eta vs tors. theta energy: -15.763
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: 2
=====================================
Write number: 355
Temperature: 1.221429
Total energy: -289.195112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.195112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.195112 (E_RNA)
where:
Base-Base interactions energy: -204.863
where: short stacking energy: -76.562
Base-Backbone interact. energy: -1.032
local terms energy: -83.299769
where:
bonds (distance) C4'-P energy: -18.894
bonds (distance) P-C4' energy: -14.197
flat angles C4'-P-C4' energy: -15.244
flat angles P-C4'-P energy: -13.222
tors. eta vs tors. theta energy: -21.743
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: 4
=====================================
Write number: 355
Temperature: 1.285714
Total energy: -266.216680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.216680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.273874 (E_RNA)
where:
Base-Base interactions energy: -189.438
where: short stacking energy: -70.937
Base-Backbone interact. energy: -0.212
local terms energy: -76.624597
where:
bonds (distance) C4'-P energy: -14.821
bonds (distance) P-C4' energy: -18.945
flat angles C4'-P-C4' energy: -20.114
flat angles P-C4'-P energy: -8.991
tors. eta vs tors. theta energy: -13.753
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: 7
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -262.305602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.305602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.539242 (E_RNA)
where:
Base-Base interactions energy: -182.304
where: short stacking energy: -64.880
Base-Backbone interact. energy: -0.531
local terms energy: -79.703946
where:
bonds (distance) C4'-P energy: -16.816
bonds (distance) P-C4' energy: -13.071
flat angles C4'-P-C4' energy: -19.741
flat angles P-C4'-P energy: -14.991
tors. eta vs tors. theta energy: -15.085
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: 1, replica: 6
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -334.903598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.903598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.975406 (E_RNA)
where:
Base-Base interactions energy: -237.498
where: short stacking energy: -97.125
Base-Backbone interact. energy: -1.135
local terms energy: -96.342499
where:
bonds (distance) C4'-P energy: -18.682
bonds (distance) P-C4' energy: -23.415
flat angles C4'-P-C4' energy: -19.252
flat angles P-C4'-P energy: -10.942
tors. eta vs tors. theta energy: -24.051
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: 356
Temperature: 0.964286
Total energy: -333.770442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.770442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.877129 (E_RNA)
where:
Base-Base interactions energy: -239.967
where: short stacking energy: -103.772
Base-Backbone interact. energy: 0.183
local terms energy: -94.093283
where:
bonds (distance) C4'-P energy: -17.039
bonds (distance) P-C4' energy: -19.379
flat angles C4'-P-C4' energy: -22.972
flat angles P-C4'-P energy: -13.531
tors. eta vs tors. theta energy: -21.172
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: 1
=====================================
Write number: 356
Temperature: 1.028571
Total energy: -324.125402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.125402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.419892 (E_RNA)
where:
Base-Base interactions energy: -229.721
where: short stacking energy: -88.437
Base-Backbone interact. energy: -1.084
local terms energy: -93.614870
where:
bonds (distance) C4'-P energy: -19.694
bonds (distance) P-C4' energy: -20.887
flat angles C4'-P-C4' energy: -20.754
flat angles P-C4'-P energy: -8.851
tors. eta vs tors. theta energy: -23.428
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 356
Temperature: 1.092857
Total energy: -315.328813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.328813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.604301 (E_RNA)
where:
Base-Base interactions energy: -221.983
where: short stacking energy: -85.117
Base-Backbone interact. energy: -0.581
local terms energy: -93.040131
where:
bonds (distance) C4'-P energy: -16.926
bonds (distance) P-C4' energy: -20.645
flat angles C4'-P-C4' energy: -22.155
flat angles P-C4'-P energy: -11.645
tors. eta vs tors. theta energy: -21.669
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 356
Temperature: 1.157143
Total energy: -299.643824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.643824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.780090 (E_RNA)
where:
Base-Base interactions energy: -219.976
where: short stacking energy: -83.876
Base-Backbone interact. energy: -0.520
local terms energy: -79.283840
where:
bonds (distance) C4'-P energy: -16.609
bonds (distance) P-C4' energy: -18.261
flat angles C4'-P-C4' energy: -14.458
flat angles P-C4'-P energy: -11.721
tors. eta vs tors. theta energy: -18.235
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 356
Temperature: 1.221429
Total energy: -281.682721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.682721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.732174 (E_RNA)
where:
Base-Base interactions energy: -203.745
where: short stacking energy: -78.616
Base-Backbone interact. energy: -0.623
local terms energy: -77.364062
where:
bonds (distance) C4'-P energy: -14.993
bonds (distance) P-C4' energy: -17.433
flat angles C4'-P-C4' energy: -16.503
flat angles P-C4'-P energy: -11.501
tors. eta vs tors. theta energy: -16.935
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: 7
=====================================
Write number: 356
Temperature: 1.285714
Total energy: -282.612234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.612234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.799026 (E_RNA)
where:
Base-Base interactions energy: -202.731
where: short stacking energy: -78.064
Base-Backbone interact. energy: -0.609
local terms energy: -79.459309
where:
bonds (distance) C4'-P energy: -20.064
bonds (distance) P-C4' energy: -14.344
flat angles C4'-P-C4' energy: -17.440
flat angles P-C4'-P energy: -7.779
tors. eta vs tors. theta energy: -19.832
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: 8, replica: 4
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -255.957042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.957042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.071270 (E_RNA)
where:
Base-Base interactions energy: -190.374
where: short stacking energy: -61.982
Base-Backbone interact. energy: 0.018
local terms energy: -65.715380
where:
bonds (distance) C4'-P energy: -17.936
bonds (distance) P-C4' energy: -16.603
flat angles C4'-P-C4' energy: -17.807
flat angles P-C4'-P energy: -3.724
tors. eta vs tors. theta energy: -9.645
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: 1, replica: 6
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -335.227524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.227524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.407958 (E_RNA)
where:
Base-Base interactions energy: -240.356
where: short stacking energy: -106.357
Base-Backbone interact. energy: 0.247
local terms energy: -95.299111
where:
bonds (distance) C4'-P energy: -15.551
bonds (distance) P-C4' energy: -19.051
flat angles C4'-P-C4' energy: -22.487
flat angles P-C4'-P energy: -12.046
tors. eta vs tors. theta energy: -26.164
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: 2, replica: 8
=====================================
Write number: 357
Temperature: 0.964286
Total energy: -328.847947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.847947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.984597 (E_RNA)
where:
Base-Base interactions energy: -243.843
where: short stacking energy: -93.031
Base-Backbone interact. energy: -0.579
local terms energy: -84.562855
where:
bonds (distance) C4'-P energy: -14.308
bonds (distance) P-C4' energy: -19.762
flat angles C4'-P-C4' energy: -19.489
flat angles P-C4'-P energy: -8.736
tors. eta vs tors. theta energy: -22.267
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: 1
=====================================
Write number: 357
Temperature: 1.028571
Total energy: -317.480702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.480702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.618682 (E_RNA)
where:
Base-Base interactions energy: -220.484
where: short stacking energy: -80.369
Base-Backbone interact. energy: -0.154
local terms energy: -96.981435
where:
bonds (distance) C4'-P energy: -20.912
bonds (distance) P-C4' energy: -14.913
flat angles C4'-P-C4' energy: -21.298
flat angles P-C4'-P energy: -16.455
tors. eta vs tors. theta energy: -23.404
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: 5
=====================================
Write number: 357
Temperature: 1.092857
Total energy: -307.686166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.686166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.036188 (E_RNA)
where:
Base-Base interactions energy: -218.596
where: short stacking energy: -81.648
Base-Backbone interact. energy: -0.389
local terms energy: -89.051978
where:
bonds (distance) C4'-P energy: -20.701
bonds (distance) P-C4' energy: -18.893
flat angles C4'-P-C4' energy: -20.612
flat angles P-C4'-P energy: -8.411
tors. eta vs tors. theta energy: -20.434
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 357
Temperature: 1.157143
Total energy: -279.728404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.728404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.996240 (E_RNA)
where:
Base-Base interactions energy: -204.234
where: short stacking energy: -66.318
Base-Backbone interact. energy: -1.250
local terms energy: -74.512894
where:
bonds (distance) C4'-P energy: -16.830
bonds (distance) P-C4' energy: -17.872
flat angles C4'-P-C4' energy: -15.333
flat angles P-C4'-P energy: -9.276
tors. eta vs tors. theta energy: -15.202
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: 6, replica: 3
=====================================
Write number: 357
Temperature: 1.221429
Total energy: -282.410305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.410305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.418735 (E_RNA)
where:
Base-Base interactions energy: -197.237
where: short stacking energy: -74.750
Base-Backbone interact. energy: -1.206
local terms energy: -83.976105
where:
bonds (distance) C4'-P energy: -16.638
bonds (distance) P-C4' energy: -19.039
flat angles C4'-P-C4' energy: -17.354
flat angles P-C4'-P energy: -11.414
tors. eta vs tors. theta energy: -19.531
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: 7, replica: 7
=====================================
Write number: 357
Temperature: 1.285714
Total energy: -267.076154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.076154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.103633 (E_RNA)
where:
Base-Base interactions energy: -191.676
where: short stacking energy: -76.990
Base-Backbone interact. energy: -0.640
local terms energy: -74.787509
where:
bonds (distance) C4'-P energy: -8.342
bonds (distance) P-C4' energy: -20.180
flat angles C4'-P-C4' energy: -16.078
flat angles P-C4'-P energy: -14.533
tors. eta vs tors. theta energy: -15.655
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: 4
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -250.542709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.542709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.833820 (E_RNA)
where:
Base-Base interactions energy: -172.319
where: short stacking energy: -68.316
Base-Backbone interact. energy: -0.571
local terms energy: -77.943286
where:
bonds (distance) C4'-P energy: -16.097
bonds (distance) P-C4' energy: -22.142
flat angles C4'-P-C4' energy: -20.006
flat angles P-C4'-P energy: -12.261
tors. eta vs tors. theta energy: -7.438
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: 1, replica: 8
=====================================
Write number: 358
Temperature: 0.900000
Total energy: -341.471697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.471697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.560448 (E_RNA)
where:
Base-Base interactions energy: -250.987
where: short stacking energy: -93.380
Base-Backbone interact. energy: -0.234
local terms energy: -90.339235
where:
bonds (distance) C4'-P energy: -16.976
bonds (distance) P-C4' energy: -18.111
flat angles C4'-P-C4' energy: -19.697
flat angles P-C4'-P energy: -15.849
tors. eta vs tors. theta energy: -19.707
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: 358
Temperature: 0.964286
Total energy: -339.642423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.642423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.779556 (E_RNA)
where:
Base-Base interactions energy: -243.320
where: short stacking energy: -92.294
Base-Backbone interact. energy: -0.385
local terms energy: -96.074777
where:
bonds (distance) C4'-P energy: -14.367
bonds (distance) P-C4' energy: -20.090
flat angles C4'-P-C4' energy: -19.637
flat angles P-C4'-P energy: -17.216
tors. eta vs tors. theta energy: -24.764
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: 5
=====================================
Write number: 358
Temperature: 1.028571
Total energy: -317.223937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.223937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.246578 (E_RNA)
where:
Base-Base interactions energy: -225.993
where: short stacking energy: -83.697
Base-Backbone interact. energy: -0.383
local terms energy: -90.869858
where:
bonds (distance) C4'-P energy: -16.668
bonds (distance) P-C4' energy: -16.019
flat angles C4'-P-C4' energy: -19.970
flat angles P-C4'-P energy: -13.430
tors. eta vs tors. theta energy: -24.783
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: 4, replica: 1
=====================================
Write number: 358
Temperature: 1.092857
Total energy: -314.800050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.800050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.830301 (E_RNA)
where:
Base-Base interactions energy: -226.609
where: short stacking energy: -82.348
Base-Backbone interact. energy: -1.541
local terms energy: -86.680058
where:
bonds (distance) C4'-P energy: -14.407
bonds (distance) P-C4' energy: -19.495
flat angles C4'-P-C4' energy: -17.015
flat angles P-C4'-P energy: -15.142
tors. eta vs tors. theta energy: -20.621
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: 3
=====================================
Write number: 358
Temperature: 1.157143
Total energy: -305.329588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.329588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.360314 (E_RNA)
where:
Base-Base interactions energy: -217.078
where: short stacking energy: -81.610
Base-Backbone interact. energy: -0.345
local terms energy: -87.936780
where:
bonds (distance) C4'-P energy: -16.851
bonds (distance) P-C4' energy: -13.650
flat angles C4'-P-C4' energy: -22.681
flat angles P-C4'-P energy: -12.425
tors. eta vs tors. theta energy: -22.331
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: 2
=====================================
Write number: 358
Temperature: 1.221429
Total energy: -290.907113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.907113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.935954 (E_RNA)
where:
Base-Base interactions energy: -215.541
where: short stacking energy: -75.560
Base-Backbone interact. energy: -0.294
local terms energy: -75.100526
where:
bonds (distance) C4'-P energy: -13.730
bonds (distance) P-C4' energy: -15.868
flat angles C4'-P-C4' energy: -19.612
flat angles P-C4'-P energy: -10.241
tors. eta vs tors. theta energy: -15.649
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: 4
=====================================
Write number: 358
Temperature: 1.285714
Total energy: -260.444818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.444818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.111309 (E_RNA)
where:
Base-Base interactions energy: -179.119
where: short stacking energy: -66.080
Base-Backbone interact. energy: -0.415
local terms energy: -81.578090
where:
bonds (distance) C4'-P energy: -16.165
bonds (distance) P-C4' energy: -17.917
flat angles C4'-P-C4' energy: -20.844
flat angles P-C4'-P energy: -13.953
tors. eta vs tors. theta energy: -12.699
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: 8, replica: 7
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -264.681203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.681203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.790727 (E_RNA)
where:
Base-Base interactions energy: -188.745
where: short stacking energy: -64.628
Base-Backbone interact. energy: -0.659
local terms energy: -75.386415
where:
bonds (distance) C4'-P energy: -16.901
bonds (distance) P-C4' energy: -16.051
flat angles C4'-P-C4' energy: -12.137
flat angles P-C4'-P energy: -13.400
tors. eta vs tors. theta energy: -16.896
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: 8
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -343.963126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.963126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.023095 (E_RNA)
where:
Base-Base interactions energy: -250.316
where: short stacking energy: -98.862
Base-Backbone interact. energy: 0.016
local terms energy: -93.723742
where:
bonds (distance) C4'-P energy: -19.646
bonds (distance) P-C4' energy: -16.279
flat angles C4'-P-C4' energy: -19.149
flat angles P-C4'-P energy: -14.705
tors. eta vs tors. theta energy: -23.945
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: 5
=====================================
Write number: 359
Temperature: 0.964286
Total energy: -329.767911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.767911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.871218 (E_RNA)
where:
Base-Base interactions energy: -235.100
where: short stacking energy: -94.746
Base-Backbone interact. energy: -1.009
local terms energy: -93.762244
where:
bonds (distance) C4'-P energy: -17.141
bonds (distance) P-C4' energy: -19.438
flat angles C4'-P-C4' energy: -19.648
flat angles P-C4'-P energy: -15.767
tors. eta vs tors. theta energy: -21.768
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: 6
=====================================
Write number: 359
Temperature: 1.028571
Total energy: -325.276300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.276300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.359323 (E_RNA)
where:
Base-Base interactions energy: -230.468
where: short stacking energy: -79.448
Base-Backbone interact. energy: -0.366
local terms energy: -94.525846
where:
bonds (distance) C4'-P energy: -19.750
bonds (distance) P-C4' energy: -18.179
flat angles C4'-P-C4' energy: -18.091
flat angles P-C4'-P energy: -13.418
tors. eta vs tors. theta energy: -25.088
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: 1
=====================================
Write number: 359
Temperature: 1.092857
Total energy: -302.939147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.939147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.112744 (E_RNA)
where:
Base-Base interactions energy: -211.711
where: short stacking energy: -80.191
Base-Backbone interact. energy: -0.804
local terms energy: -90.596863
where:
bonds (distance) C4'-P energy: -17.190
bonds (distance) P-C4' energy: -17.660
flat angles C4'-P-C4' energy: -18.792
flat angles P-C4'-P energy: -15.216
tors. eta vs tors. theta energy: -21.738
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: 3
=====================================
Write number: 359
Temperature: 1.157143
Total energy: -292.480973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.480973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.926286 (E_RNA)
where:
Base-Base interactions energy: -209.727
where: short stacking energy: -77.475
Base-Backbone interact. energy: -0.528
local terms energy: -82.672178
where:
bonds (distance) C4'-P energy: -17.682
bonds (distance) P-C4' energy: -17.899
flat angles C4'-P-C4' energy: -17.418
flat angles P-C4'-P energy: -10.034
tors. eta vs tors. theta energy: -19.639
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: 6, replica: 4
=====================================
Write number: 359
Temperature: 1.221429
Total energy: -271.448784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.448784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.882466 (E_RNA)
where:
Base-Base interactions energy: -202.536
where: short stacking energy: -76.378
Base-Backbone interact. energy: -0.561
local terms energy: -68.785315
where:
bonds (distance) C4'-P energy: -10.145
bonds (distance) P-C4' energy: -15.622
flat angles C4'-P-C4' energy: -17.940
flat angles P-C4'-P energy: -11.902
tors. eta vs tors. theta energy: -13.177
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: 7, replica: 2
=====================================
Write number: 359
Temperature: 1.285714
Total energy: -263.539246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.539246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.649012 (E_RNA)
where:
Base-Base interactions energy: -202.112
where: short stacking energy: -75.908
Base-Backbone interact. energy: -0.455
local terms energy: -61.082001
where:
bonds (distance) C4'-P energy: -13.174
bonds (distance) P-C4' energy: -7.293
flat angles C4'-P-C4' energy: -17.861
flat angles P-C4'-P energy: -4.638
tors. eta vs tors. theta energy: -18.117
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: 7
=====================================
Write number: 359
Temperature: 1.350000
Total energy: -267.074832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.074832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.410654 (E_RNA)
where:
Base-Base interactions energy: -185.636
where: short stacking energy: -62.719
Base-Backbone interact. energy: -0.430
local terms energy: -81.344836
where:
bonds (distance) C4'-P energy: -17.287
bonds (distance) P-C4' energy: -21.751
flat angles C4'-P-C4' energy: -17.659
flat angles P-C4'-P energy: -8.717
tors. eta vs tors. theta energy: -15.931
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: 1, replica: 8
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -341.695958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.695958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.761953 (E_RNA)
where:
Base-Base interactions energy: -249.736
where: short stacking energy: -101.829
Base-Backbone interact. energy: -0.579
local terms energy: -91.447601
where:
bonds (distance) C4'-P energy: -18.279
bonds (distance) P-C4' energy: -19.417
flat angles C4'-P-C4' energy: -19.429
flat angles P-C4'-P energy: -11.106
tors. eta vs tors. theta energy: -23.216
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 360
Temperature: 0.964286
Total energy: -328.628624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.628624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.628624 (E_RNA)
where:
Base-Base interactions energy: -233.418
where: short stacking energy: -91.080
Base-Backbone interact. energy: -0.749
local terms energy: -94.461657
where:
bonds (distance) C4'-P energy: -19.223
bonds (distance) P-C4' energy: -19.642
flat angles C4'-P-C4' energy: -20.874
flat angles P-C4'-P energy: -12.772
tors. eta vs tors. theta energy: -21.951
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: 360
Temperature: 1.028571
Total energy: -317.079895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.079895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.159695 (E_RNA)
where:
Base-Base interactions energy: -227.335
where: short stacking energy: -91.862
Base-Backbone interact. energy: 0.186
local terms energy: -90.010696
where:
bonds (distance) C4'-P energy: -18.855
bonds (distance) P-C4' energy: -18.016
flat angles C4'-P-C4' energy: -20.294
flat angles P-C4'-P energy: -9.010
tors. eta vs tors. theta energy: -23.835
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: 1
=====================================
Write number: 360
Temperature: 1.092857
Total energy: -282.867408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.867408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.107708 (E_RNA)
where:
Base-Base interactions energy: -203.071
where: short stacking energy: -75.695
Base-Backbone interact. energy: -0.202
local terms energy: -79.835162
where:
bonds (distance) C4'-P energy: -19.136
bonds (distance) P-C4' energy: -22.480
flat angles C4'-P-C4' energy: -15.133
flat angles P-C4'-P energy: -9.412
tors. eta vs tors. theta energy: -13.674
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: 4
=====================================
Write number: 360
Temperature: 1.157143
Total energy: -265.955909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.955909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.979155 (E_RNA)
where:
Base-Base interactions energy: -193.151
where: short stacking energy: -68.094
Base-Backbone interact. energy: -0.047
local terms energy: -72.781261
where:
bonds (distance) C4'-P energy: -12.105
bonds (distance) P-C4' energy: -13.888
flat angles C4'-P-C4' energy: -21.761
flat angles P-C4'-P energy: -10.279
tors. eta vs tors. theta energy: -14.748
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: 3
=====================================
Write number: 360
Temperature: 1.221429
Total energy: -299.695506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.695506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.829229 (E_RNA)
where:
Base-Base interactions energy: -220.196
where: short stacking energy: -77.344
Base-Backbone interact. energy: -0.356
local terms energy: -79.277927
where:
bonds (distance) C4'-P energy: -14.159
bonds (distance) P-C4' energy: -14.452
flat angles C4'-P-C4' energy: -18.011
flat angles P-C4'-P energy: -11.286
tors. eta vs tors. theta energy: -21.370
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: 7
=====================================
Write number: 360
Temperature: 1.285714
Total energy: -272.823008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.823008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.027425 (E_RNA)
where:
Base-Base interactions energy: -198.730
where: short stacking energy: -64.737
Base-Backbone interact. energy: -0.307
local terms energy: -73.990935
where:
bonds (distance) C4'-P energy: -14.192
bonds (distance) P-C4' energy: -15.135
flat angles C4'-P-C4' energy: -17.969
flat angles P-C4'-P energy: -14.714
tors. eta vs tors. theta energy: -11.981
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: 8, replica: 2
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -262.490190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.490190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.771152 (E_RNA)
where:
Base-Base interactions energy: -190.424
where: short stacking energy: -74.265
Base-Backbone interact. energy: -0.268
local terms energy: -72.078977
where:
bonds (distance) C4'-P energy: -6.057
bonds (distance) P-C4' energy: -18.041
flat angles C4'-P-C4' energy: -15.304
flat angles P-C4'-P energy: -10.440
tors. eta vs tors. theta energy: -22.237
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: 1, replica: 8
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -343.613841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.613841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.625268 (E_RNA)
where:
Base-Base interactions energy: -245.153
where: short stacking energy: -101.346
Base-Backbone interact. energy: -1.107
local terms energy: -97.365253
where:
bonds (distance) C4'-P energy: -19.478
bonds (distance) P-C4' energy: -18.460
flat angles C4'-P-C4' energy: -22.674
flat angles P-C4'-P energy: -12.857
tors. eta vs tors. theta energy: -23.896
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: 361
Temperature: 0.964286
Total energy: -325.148896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.148896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.339538 (E_RNA)
where:
Base-Base interactions energy: -226.118
where: short stacking energy: -91.003
Base-Backbone interact. energy: -1.266
local terms energy: -97.955668
where:
bonds (distance) C4'-P energy: -20.764
bonds (distance) P-C4' energy: -20.343
flat angles C4'-P-C4' energy: -21.968
flat angles P-C4'-P energy: -10.371
tors. eta vs tors. theta energy: -24.511
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: 6
=====================================
Write number: 361
Temperature: 1.028571
Total energy: -323.348163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.348163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.411709 (E_RNA)
where:
Base-Base interactions energy: -232.717
where: short stacking energy: -95.146
Base-Backbone interact. energy: -0.269
local terms energy: -90.425547
where:
bonds (distance) C4'-P energy: -17.921
bonds (distance) P-C4' energy: -16.850
flat angles C4'-P-C4' energy: -20.322
flat angles P-C4'-P energy: -13.977
tors. eta vs tors. theta energy: -21.355
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: 361
Temperature: 1.092857
Total energy: -281.262626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.262626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.592447 (E_RNA)
where:
Base-Base interactions energy: -208.694
where: short stacking energy: -82.135
Base-Backbone interact. energy: -0.583
local terms energy: -72.315578
where:
bonds (distance) C4'-P energy: -12.723
bonds (distance) P-C4' energy: -18.524
flat angles C4'-P-C4' energy: -14.867
flat angles P-C4'-P energy: -11.682
tors. eta vs tors. theta energy: -14.519
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: 5, replica: 4
=====================================
Write number: 361
Temperature: 1.157143
Total energy: -273.832631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.832631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.956279 (E_RNA)
where:
Base-Base interactions energy: -199.550
where: short stacking energy: -73.066
Base-Backbone interact. energy: 1.245
local terms energy: -75.651283
where:
bonds (distance) C4'-P energy: -15.928
bonds (distance) P-C4' energy: -19.678
flat angles C4'-P-C4' energy: -13.671
flat angles P-C4'-P energy: -14.316
tors. eta vs tors. theta energy: -12.057
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: 6, replica: 3
=====================================
Write number: 361
Temperature: 1.221429
Total energy: -281.127482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.127482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.241510 (E_RNA)
where:
Base-Base interactions energy: -205.910
where: short stacking energy: -79.570
Base-Backbone interact. energy: -0.836
local terms energy: -74.495269
where:
bonds (distance) C4'-P energy: -9.870
bonds (distance) P-C4' energy: -14.250
flat angles C4'-P-C4' energy: -13.081
flat angles P-C4'-P energy: -14.532
tors. eta vs tors. theta energy: -22.761
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: 7
=====================================
Write number: 361
Temperature: 1.285714
Total energy: -268.963799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.963799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.111975 (E_RNA)
where:
Base-Base interactions energy: -189.565
where: short stacking energy: -66.619
Base-Backbone interact. energy: -0.617
local terms energy: -78.930278
where:
bonds (distance) C4'-P energy: -16.566
bonds (distance) P-C4' energy: -16.153
flat angles C4'-P-C4' energy: -16.816
flat angles P-C4'-P energy: -13.685
tors. eta vs tors. theta energy: -15.710
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: 8, replica: 2
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -270.511520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.511520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.646305 (E_RNA)
where:
Base-Base interactions energy: -209.062
where: short stacking energy: -81.491
Base-Backbone interact. energy: -0.140
local terms energy: -61.443883
where:
bonds (distance) C4'-P energy: -8.327
bonds (distance) P-C4' energy: -5.025
flat angles C4'-P-C4' energy: -19.025
flat angles P-C4'-P energy: -10.666
tors. eta vs tors. theta energy: -18.401
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: 1, replica: 5
=====================================
Write number: 362
Temperature: 0.900000
Total energy: -324.338099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.338099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.338099 (E_RNA)
where:
Base-Base interactions energy: -233.345
where: short stacking energy: -98.272
Base-Backbone interact. energy: 0.073
local terms energy: -91.065364
where:
bonds (distance) C4'-P energy: -17.715
bonds (distance) P-C4' energy: -19.104
flat angles C4'-P-C4' energy: -19.604
flat angles P-C4'-P energy: -13.934
tors. eta vs tors. theta energy: -20.708
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: 362
Temperature: 0.964286
Total energy: -328.813652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.813652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.961670 (E_RNA)
where:
Base-Base interactions energy: -243.249
where: short stacking energy: -102.878
Base-Backbone interact. energy: -0.666
local terms energy: -85.046193
where:
bonds (distance) C4'-P energy: -18.060
bonds (distance) P-C4' energy: -14.063
flat angles C4'-P-C4' energy: -15.869
flat angles P-C4'-P energy: -14.530
tors. eta vs tors. theta energy: -22.524
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: 362
Temperature: 1.028571
Total energy: -309.354016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.354016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.468531 (E_RNA)
where:
Base-Base interactions energy: -224.680
where: short stacking energy: -85.319
Base-Backbone interact. energy: -0.498
local terms energy: -84.291033
where:
bonds (distance) C4'-P energy: -19.065
bonds (distance) P-C4' energy: -13.532
flat angles C4'-P-C4' energy: -17.508
flat angles P-C4'-P energy: -15.838
tors. eta vs tors. theta energy: -18.348
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: 1
=====================================
Write number: 362
Temperature: 1.092857
Total energy: -283.881954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.881954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.114298 (E_RNA)
where:
Base-Base interactions energy: -202.645
where: short stacking energy: -82.575
Base-Backbone interact. energy: -0.434
local terms energy: -81.035636
where:
bonds (distance) C4'-P energy: -8.581
bonds (distance) P-C4' energy: -23.083
flat angles C4'-P-C4' energy: -19.233
flat angles P-C4'-P energy: -15.017
tors. eta vs tors. theta energy: -15.122
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: 3
=====================================
Write number: 362
Temperature: 1.157143
Total energy: -291.398914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.398914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.524686 (E_RNA)
where:
Base-Base interactions energy: -215.718
where: short stacking energy: -78.470
Base-Backbone interact. energy: 0.048
local terms energy: -75.854502
where:
bonds (distance) C4'-P energy: -16.195
bonds (distance) P-C4' energy: -15.559
flat angles C4'-P-C4' energy: -14.464
flat angles P-C4'-P energy: -13.644
tors. eta vs tors. theta energy: -15.992
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: 6, replica: 4
=====================================
Write number: 362
Temperature: 1.221429
Total energy: -264.837424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.837424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.013228 (E_RNA)
where:
Base-Base interactions energy: -188.206
where: short stacking energy: -71.245
Base-Backbone interact. energy: 0.376
local terms energy: -77.183800
where:
bonds (distance) C4'-P energy: -10.546
bonds (distance) P-C4' energy: -15.668
flat angles C4'-P-C4' energy: -21.243
flat angles P-C4'-P energy: -12.674
tors. eta vs tors. theta energy: -17.053
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: 7, replica: 2
=====================================
Write number: 362
Temperature: 1.285714
Total energy: -271.203567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.203567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.280512 (E_RNA)
where:
Base-Base interactions energy: -192.059
where: short stacking energy: -67.611
Base-Backbone interact. energy: -0.238
local terms energy: -78.983654
where:
bonds (distance) C4'-P energy: -16.865
bonds (distance) P-C4' energy: -16.755
flat angles C4'-P-C4' energy: -18.451
flat angles P-C4'-P energy: -10.676
tors. eta vs tors. theta energy: -16.237
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: 7
=====================================
Write number: 362
Temperature: 1.350000
Total energy: -268.424972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.424972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.507582 (E_RNA)
where:
Base-Base interactions energy: -191.274
where: short stacking energy: -64.906
Base-Backbone interact. energy: 0.120
local terms energy: -77.353306
where:
bonds (distance) C4'-P energy: -21.386
bonds (distance) P-C4' energy: -20.165
flat angles C4'-P-C4' energy: -15.714
flat angles P-C4'-P energy: -7.472
tors. eta vs tors. theta energy: -12.617
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: 1, replica: 5
=====================================
Write number: 363
Temperature: 0.900000
Total energy: -321.733600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.733600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.833406 (E_RNA)
where:
Base-Base interactions energy: -231.576
where: short stacking energy: -90.618
Base-Backbone interact. energy: -0.415
local terms energy: -89.842548
where:
bonds (distance) C4'-P energy: -19.508
bonds (distance) P-C4' energy: -14.257
flat angles C4'-P-C4' energy: -18.750
flat angles P-C4'-P energy: -14.175
tors. eta vs tors. theta energy: -23.152
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: 8
=====================================
Write number: 363
Temperature: 0.964286
Total energy: -326.444428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.444428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.468517 (E_RNA)
where:
Base-Base interactions energy: -243.091
where: short stacking energy: -101.049
Base-Backbone interact. energy: -0.242
local terms energy: -83.135689
where:
bonds (distance) C4'-P energy: -12.193
bonds (distance) P-C4' energy: -19.989
flat angles C4'-P-C4' energy: -15.899
flat angles P-C4'-P energy: -12.686
tors. eta vs tors. theta energy: -22.368
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: 363
Temperature: 1.028571
Total energy: -304.186741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.186741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.295226 (E_RNA)
where:
Base-Base interactions energy: -220.114
where: short stacking energy: -83.806
Base-Backbone interact. energy: -0.372
local terms energy: -83.809633
where:
bonds (distance) C4'-P energy: -16.677
bonds (distance) P-C4' energy: -19.503
flat angles C4'-P-C4' energy: -17.769
flat angles P-C4'-P energy: -11.489
tors. eta vs tors. theta energy: -18.372
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: 3
=====================================
Write number: 363
Temperature: 1.092857
Total energy: -290.110420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.110420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.514225 (E_RNA)
where:
Base-Base interactions energy: -203.459
where: short stacking energy: -80.052
Base-Backbone interact. energy: -0.630
local terms energy: -86.425406
where:
bonds (distance) C4'-P energy: -15.710
bonds (distance) P-C4' energy: -18.951
flat angles C4'-P-C4' energy: -18.067
flat angles P-C4'-P energy: -13.547
tors. eta vs tors. theta energy: -20.151
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 363
Temperature: 1.157143
Total energy: -293.435051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.435051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.744123 (E_RNA)
where:
Base-Base interactions energy: -211.338
where: short stacking energy: -83.038
Base-Backbone interact. energy: -0.274
local terms energy: -82.132373
where:
bonds (distance) C4'-P energy: -14.974
bonds (distance) P-C4' energy: -17.804
flat angles C4'-P-C4' energy: -18.562
flat angles P-C4'-P energy: -14.758
tors. eta vs tors. theta energy: -16.034
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: 2
=====================================
Write number: 363
Temperature: 1.221429
Total energy: -283.468793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.468793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.526026 (E_RNA)
where:
Base-Base interactions energy: -200.096
where: short stacking energy: -71.264
Base-Backbone interact. energy: -0.377
local terms energy: -83.052744
where:
bonds (distance) C4'-P energy: -19.810
bonds (distance) P-C4' energy: -18.843
flat angles C4'-P-C4' energy: -16.362
flat angles P-C4'-P energy: -11.038
tors. eta vs tors. theta energy: -17.001
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: 7, replica: 4
=====================================
Write number: 363
Temperature: 1.285714
Total energy: -252.838541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.838541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.939586 (E_RNA)
where:
Base-Base interactions energy: -183.430
where: short stacking energy: -65.581
Base-Backbone interact. energy: -0.607
local terms energy: -68.903167
where:
bonds (distance) C4'-P energy: -15.372
bonds (distance) P-C4' energy: -15.180
flat angles C4'-P-C4' energy: -13.731
flat angles P-C4'-P energy: -8.462
tors. eta vs tors. theta energy: -16.159
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: 8, replica: 7
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -269.199662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.199662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.451223 (E_RNA)
where:
Base-Base interactions energy: -186.407
where: short stacking energy: -69.210
Base-Backbone interact. energy: 1.746
local terms energy: -84.790581
where:
bonds (distance) C4'-P energy: -17.981
bonds (distance) P-C4' energy: -19.573
flat angles C4'-P-C4' energy: -20.487
flat angles P-C4'-P energy: -12.850
tors. eta vs tors. theta energy: -13.899
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: 1, replica: 8
=====================================
Write number: 364
Temperature: 0.900000
Total energy: -338.511971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.511971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.588639 (E_RNA)
where:
Base-Base interactions energy: -242.427
where: short stacking energy: -99.117
Base-Backbone interact. energy: -0.285
local terms energy: -95.876388
where:
bonds (distance) C4'-P energy: -21.842
bonds (distance) P-C4' energy: -20.474
flat angles C4'-P-C4' energy: -19.690
flat angles P-C4'-P energy: -11.763
tors. eta vs tors. theta energy: -22.107
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: 364
Temperature: 0.964286
Total energy: -332.602372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.602372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.720128 (E_RNA)
where:
Base-Base interactions energy: -238.934
where: short stacking energy: -90.025
Base-Backbone interact. energy: 0.075
local terms energy: -93.861172
where:
bonds (distance) C4'-P energy: -16.717
bonds (distance) P-C4' energy: -21.014
flat angles C4'-P-C4' energy: -18.369
flat angles P-C4'-P energy: -14.181
tors. eta vs tors. theta energy: -23.579
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: 3
=====================================
Write number: 364
Temperature: 1.028571
Total energy: -299.875791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.875791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.990620 (E_RNA)
where:
Base-Base interactions energy: -202.298
where: short stacking energy: -74.541
Base-Backbone interact. energy: -1.725
local terms energy: -95.967336
where:
bonds (distance) C4'-P energy: -21.621
bonds (distance) P-C4' energy: -20.254
flat angles C4'-P-C4' energy: -15.018
flat angles P-C4'-P energy: -14.223
tors. eta vs tors. theta energy: -24.851
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: 364
Temperature: 1.092857
Total energy: -303.099764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.099764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.247783 (E_RNA)
where:
Base-Base interactions energy: -217.775
where: short stacking energy: -90.003
Base-Backbone interact. energy: -0.604
local terms energy: -84.868608
where:
bonds (distance) C4'-P energy: -18.867
bonds (distance) P-C4' energy: -18.511
flat angles C4'-P-C4' energy: -20.107
flat angles P-C4'-P energy: -8.451
tors. eta vs tors. theta energy: -18.933
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: 2
=====================================
Write number: 364
Temperature: 1.157143
Total energy: -304.132840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.132840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.186050 (E_RNA)
where:
Base-Base interactions energy: -222.949
where: short stacking energy: -87.753
Base-Backbone interact. energy: -0.162
local terms energy: -81.075854
where:
bonds (distance) C4'-P energy: -12.257
bonds (distance) P-C4' energy: -18.540
flat angles C4'-P-C4' energy: -17.468
flat angles P-C4'-P energy: -13.371
tors. eta vs tors. theta energy: -19.440
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: 364
Temperature: 1.221429
Total energy: -281.045583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.045583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.100324 (E_RNA)
where:
Base-Base interactions energy: -191.147
where: short stacking energy: -68.462
Base-Backbone interact. energy: -0.408
local terms energy: -89.545285
where:
bonds (distance) C4'-P energy: -18.726
bonds (distance) P-C4' energy: -20.489
flat angles C4'-P-C4' energy: -20.527
flat angles P-C4'-P energy: -16.098
tors. eta vs tors. theta energy: -13.704
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: 7
=====================================
Write number: 364
Temperature: 1.285714
Total energy: -273.921723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.921723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.010948 (E_RNA)
where:
Base-Base interactions energy: -200.707
where: short stacking energy: -71.157
Base-Backbone interact. energy: -0.155
local terms energy: -73.148734
where:
bonds (distance) C4'-P energy: -17.533
bonds (distance) P-C4' energy: -10.153
flat angles C4'-P-C4' energy: -18.441
flat angles P-C4'-P energy: -10.044
tors. eta vs tors. theta energy: -16.977
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: 4
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -269.718647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.718647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.091496 (E_RNA)
where:
Base-Base interactions energy: -202.424
where: short stacking energy: -73.868
Base-Backbone interact. energy: -0.399
local terms energy: -67.269034
where:
bonds (distance) C4'-P energy: -9.776
bonds (distance) P-C4' energy: -18.524
flat angles C4'-P-C4' energy: -12.203
flat angles P-C4'-P energy: -12.818
tors. eta vs tors. theta energy: -13.948
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -341.222663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.222663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.446956 (E_RNA)
where:
Base-Base interactions energy: -251.379
where: short stacking energy: -100.623
Base-Backbone interact. energy: -0.723
local terms energy: -89.344781
where:
bonds (distance) C4'-P energy: -15.468
bonds (distance) P-C4' energy: -15.550
flat angles C4'-P-C4' energy: -22.837
flat angles P-C4'-P energy: -12.481
tors. eta vs tors. theta energy: -23.009
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 365
Temperature: 0.964286
Total energy: -318.464672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.464672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.501114 (E_RNA)
where:
Base-Base interactions energy: -223.134
where: short stacking energy: -89.337
Base-Backbone interact. energy: -0.318
local terms energy: -95.049276
where:
bonds (distance) C4'-P energy: -16.057
bonds (distance) P-C4' energy: -19.083
flat angles C4'-P-C4' energy: -19.465
flat angles P-C4'-P energy: -15.500
tors. eta vs tors. theta energy: -24.944
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: 365
Temperature: 1.028571
Total energy: -320.947255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.947255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.288942 (E_RNA)
where:
Base-Base interactions energy: -228.294
where: short stacking energy: -82.595
Base-Backbone interact. energy: -0.449
local terms energy: -92.546693
where:
bonds (distance) C4'-P energy: -15.186
bonds (distance) P-C4' energy: -21.885
flat angles C4'-P-C4' energy: -19.864
flat angles P-C4'-P energy: -10.659
tors. eta vs tors. theta energy: -24.952
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 365
Temperature: 1.092857
Total energy: -314.469443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.469443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.549205 (E_RNA)
where:
Base-Base interactions energy: -221.483
where: short stacking energy: -87.626
Base-Backbone interact. energy: -1.252
local terms energy: -91.814700
where:
bonds (distance) C4'-P energy: -16.306
bonds (distance) P-C4' energy: -17.671
flat angles C4'-P-C4' energy: -19.862
flat angles P-C4'-P energy: -13.290
tors. eta vs tors. theta energy: -24.686
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: 6
=====================================
Write number: 365
Temperature: 1.157143
Total energy: -304.167284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.167284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.320800 (E_RNA)
where:
Base-Base interactions energy: -216.932
where: short stacking energy: -90.201
Base-Backbone interact. energy: 1.034
local terms energy: -88.423051
where:
bonds (distance) C4'-P energy: -19.588
bonds (distance) P-C4' energy: -17.566
flat angles C4'-P-C4' energy: -15.377
flat angles P-C4'-P energy: -12.783
tors. eta vs tors. theta energy: -23.109
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: 7
=====================================
Write number: 365
Temperature: 1.221429
Total energy: -293.283283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.283283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.489891 (E_RNA)
where:
Base-Base interactions energy: -209.605
where: short stacking energy: -85.225
Base-Backbone interact. energy: -0.515
local terms energy: -83.369841
where:
bonds (distance) C4'-P energy: -19.232
bonds (distance) P-C4' energy: -15.581
flat angles C4'-P-C4' energy: -18.189
flat angles P-C4'-P energy: -11.330
tors. eta vs tors. theta energy: -19.037
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: 1
=====================================
Write number: 365
Temperature: 1.285714
Total energy: -278.401015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.401015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.496090 (E_RNA)
where:
Base-Base interactions energy: -202.572
where: short stacking energy: -80.969
Base-Backbone interact. energy: -1.185
local terms energy: -74.738780
where:
bonds (distance) C4'-P energy: -12.276
bonds (distance) P-C4' energy: -16.080
flat angles C4'-P-C4' energy: -17.698
flat angles P-C4'-P energy: -13.744
tors. eta vs tors. theta energy: -14.940
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: 4
=====================================
Write number: 365
Temperature: 1.350000
Total energy: -275.361646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.361646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.661415 (E_RNA)
where:
Base-Base interactions energy: -192.256
where: short stacking energy: -71.251
Base-Backbone interact. energy: -0.590
local terms energy: -82.815348
where:
bonds (distance) C4'-P energy: -12.930
bonds (distance) P-C4' energy: -13.419
flat angles C4'-P-C4' energy: -22.706
flat angles P-C4'-P energy: -13.822
tors. eta vs tors. theta energy: -19.939
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: 1, replica: 8
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -342.734057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.734057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.921037 (E_RNA)
where:
Base-Base interactions energy: -244.601
where: short stacking energy: -94.308
Base-Backbone interact. energy: -0.396
local terms energy: -97.924158
where:
bonds (distance) C4'-P energy: -15.113
bonds (distance) P-C4' energy: -21.958
flat angles C4'-P-C4' energy: -22.267
flat angles P-C4'-P energy: -15.890
tors. eta vs tors. theta energy: -22.697
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: 3
=====================================
Write number: 366
Temperature: 0.964286
Total energy: -327.654382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.654382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.847222 (E_RNA)
where:
Base-Base interactions energy: -236.654
where: short stacking energy: -96.902
Base-Backbone interact. energy: -0.881
local terms energy: -90.312733
where:
bonds (distance) C4'-P energy: -16.798
bonds (distance) P-C4' energy: -16.803
flat angles C4'-P-C4' energy: -20.293
flat angles P-C4'-P energy: -14.110
tors. eta vs tors. theta energy: -22.308
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: 366
Temperature: 1.028571
Total energy: -315.752727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.752727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.294897 (E_RNA)
where:
Base-Base interactions energy: -215.878
where: short stacking energy: -89.400
Base-Backbone interact. energy: -1.031
local terms energy: -99.386505
where:
bonds (distance) C4'-P energy: -22.050
bonds (distance) P-C4' energy: -18.444
flat angles C4'-P-C4' energy: -23.879
flat angles P-C4'-P energy: -12.305
tors. eta vs tors. theta energy: -22.708
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 366
Temperature: 1.092857
Total energy: -303.612394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.612394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.749306 (E_RNA)
where:
Base-Base interactions energy: -209.988
where: short stacking energy: -85.875
Base-Backbone interact. energy: -0.116
local terms energy: -93.645328
where:
bonds (distance) C4'-P energy: -17.100
bonds (distance) P-C4' energy: -19.250
flat angles C4'-P-C4' energy: -14.768
flat angles P-C4'-P energy: -16.663
tors. eta vs tors. theta energy: -25.864
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 366
Temperature: 1.157143
Total energy: -297.148088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.148088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.311065 (E_RNA)
where:
Base-Base interactions energy: -213.905
where: short stacking energy: -80.583
Base-Backbone interact. energy: -1.242
local terms energy: -82.164067
where:
bonds (distance) C4'-P energy: -17.467
bonds (distance) P-C4' energy: -6.987
flat angles C4'-P-C4' energy: -19.785
flat angles P-C4'-P energy: -14.217
tors. eta vs tors. theta energy: -23.708
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: 7
=====================================
Write number: 366
Temperature: 1.221429
Total energy: -281.430564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.430564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.533799 (E_RNA)
where:
Base-Base interactions energy: -210.469
where: short stacking energy: -80.606
Base-Backbone interact. energy: -1.134
local terms energy: -69.931565
where:
bonds (distance) C4'-P energy: -15.709
bonds (distance) P-C4' energy: -12.245
flat angles C4'-P-C4' energy: -16.697
flat angles P-C4'-P energy: -8.231
tors. eta vs tors. theta energy: -17.050
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: 7, replica: 4
=====================================
Write number: 366
Temperature: 1.285714
Total energy: -271.630187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.630187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.649788 (E_RNA)
where:
Base-Base interactions energy: -201.570
where: short stacking energy: -77.269
Base-Backbone interact. energy: -1.342
local terms energy: -68.737526
where:
bonds (distance) C4'-P energy: -20.767
bonds (distance) P-C4' energy: -11.055
flat angles C4'-P-C4' energy: -17.944
flat angles P-C4'-P energy: -3.828
tors. eta vs tors. theta energy: -15.144
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: 8, replica: 1
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -258.531684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.531684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.682820 (E_RNA)
where:
Base-Base interactions energy: -174.184
where: short stacking energy: -64.664
Base-Backbone interact. energy: 0.120
local terms energy: -84.618912
where:
bonds (distance) C4'-P energy: -14.660
bonds (distance) P-C4' energy: -20.588
flat angles C4'-P-C4' energy: -17.460
flat angles P-C4'-P energy: -17.073
tors. eta vs tors. theta energy: -14.838
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: 1, replica: 8
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -345.384924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.384924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.395998 (E_RNA)
where:
Base-Base interactions energy: -247.964
where: short stacking energy: -97.605
Base-Backbone interact. energy: -1.031
local terms energy: -96.401413
where:
bonds (distance) C4'-P energy: -21.733
bonds (distance) P-C4' energy: -17.796
flat angles C4'-P-C4' energy: -20.514
flat angles P-C4'-P energy: -15.384
tors. eta vs tors. theta energy: -20.975
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: 3
=====================================
Write number: 367
Temperature: 0.964286
Total energy: -311.677080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.677080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.821444 (E_RNA)
where:
Base-Base interactions energy: -222.700
where: short stacking energy: -86.347
Base-Backbone interact. energy: -0.438
local terms energy: -88.683708
where:
bonds (distance) C4'-P energy: -19.638
bonds (distance) P-C4' energy: -20.777
flat angles C4'-P-C4' energy: -12.413
flat angles P-C4'-P energy: -17.707
tors. eta vs tors. theta energy: -18.148
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 367
Temperature: 1.028571
Total energy: -310.207888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.207888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.305874 (E_RNA)
where:
Base-Base interactions energy: -221.842
where: short stacking energy: -85.753
Base-Backbone interact. energy: -0.835
local terms energy: -87.628631
where:
bonds (distance) C4'-P energy: -17.529
bonds (distance) P-C4' energy: -16.349
flat angles C4'-P-C4' energy: -14.878
flat angles P-C4'-P energy: -13.336
tors. eta vs tors. theta energy: -25.535
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: 2
=====================================
Write number: 367
Temperature: 1.092857
Total energy: -330.622132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.622132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.838802 (E_RNA)
where:
Base-Base interactions energy: -238.046
where: short stacking energy: -99.681
Base-Backbone interact. energy: -0.381
local terms energy: -92.411543
where:
bonds (distance) C4'-P energy: -16.248
bonds (distance) P-C4' energy: -18.089
flat angles C4'-P-C4' energy: -19.772
flat angles P-C4'-P energy: -14.337
tors. eta vs tors. theta energy: -23.966
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 367
Temperature: 1.157143
Total energy: -304.399514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.399514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.481414 (E_RNA)
where:
Base-Base interactions energy: -219.129
where: short stacking energy: -85.284
Base-Backbone interact. energy: 2.480
local terms energy: -87.832381
where:
bonds (distance) C4'-P energy: -14.330
bonds (distance) P-C4' energy: -20.453
flat angles C4'-P-C4' energy: -19.896
flat angles P-C4'-P energy: -13.630
tors. eta vs tors. theta energy: -19.523
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: 7
=====================================
Write number: 367
Temperature: 1.221429
Total energy: -281.304781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.304781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.107737 (E_RNA)
where:
Base-Base interactions energy: -192.816
where: short stacking energy: -71.327
Base-Backbone interact. energy: -0.091
local terms energy: -89.200962
where:
bonds (distance) C4'-P energy: -17.967
bonds (distance) P-C4' energy: -23.962
flat angles C4'-P-C4' energy: -19.536
flat angles P-C4'-P energy: -12.612
tors. eta vs tors. theta energy: -15.124
Dist. restrs. and SS energy: 0.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 367
Temperature: 1.285714
Total energy: -261.231371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.231371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.643552 (E_RNA)
where:
Base-Base interactions energy: -190.460
where: short stacking energy: -68.835
Base-Backbone interact. energy: -1.223
local terms energy: -69.960570
where:
bonds (distance) C4'-P energy: -15.126
bonds (distance) P-C4' energy: -15.907
flat angles C4'-P-C4' energy: -15.161
flat angles P-C4'-P energy: -11.108
tors. eta vs tors. theta energy: -12.659
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -271.793337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.793337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.885702 (E_RNA)
where:
Base-Base interactions energy: -194.173
where: short stacking energy: -77.556
Base-Backbone interact. energy: -0.553
local terms energy: -77.160099
where:
bonds (distance) C4'-P energy: -16.680
bonds (distance) P-C4' energy: -14.727
flat angles C4'-P-C4' energy: -15.674
flat angles P-C4'-P energy: -15.247
tors. eta vs tors. theta energy: -14.832
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: 1, replica: 8
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -340.381080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.381080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.479894 (E_RNA)
where:
Base-Base interactions energy: -244.726
where: short stacking energy: -98.632
Base-Backbone interact. energy: -0.379
local terms energy: -95.375110
where:
bonds (distance) C4'-P energy: -18.689
bonds (distance) P-C4' energy: -16.368
flat angles C4'-P-C4' energy: -20.478
flat angles P-C4'-P energy: -17.500
tors. eta vs tors. theta energy: -22.340
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: 3
=====================================
Write number: 368
Temperature: 0.964286
Total energy: -305.529834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.529834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.858713 (E_RNA)
where:
Base-Base interactions energy: -213.656
where: short stacking energy: -83.738
Base-Backbone interact. energy: 1.639
local terms energy: -93.841859
where:
bonds (distance) C4'-P energy: -21.356
bonds (distance) P-C4' energy: -19.594
flat angles C4'-P-C4' energy: -17.925
flat angles P-C4'-P energy: -11.820
tors. eta vs tors. theta energy: -23.147
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 368
Temperature: 1.028571
Total energy: -323.033019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.033019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.077865 (E_RNA)
where:
Base-Base interactions energy: -230.902
where: short stacking energy: -95.291
Base-Backbone interact. energy: -0.187
local terms energy: -91.988973
where:
bonds (distance) C4'-P energy: -17.094
bonds (distance) P-C4' energy: -16.357
flat angles C4'-P-C4' energy: -19.350
flat angles P-C4'-P energy: -15.912
tors. eta vs tors. theta energy: -23.276
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: 5
=====================================
Write number: 368
Temperature: 1.092857
Total energy: -309.722961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.722961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.814124 (E_RNA)
where:
Base-Base interactions energy: -222.843
where: short stacking energy: -81.083
Base-Backbone interact. energy: -0.551
local terms energy: -86.420355
where:
bonds (distance) C4'-P energy: -17.997
bonds (distance) P-C4' energy: -11.458
flat angles C4'-P-C4' energy: -21.916
flat angles P-C4'-P energy: -12.055
tors. eta vs tors. theta energy: -22.995
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: 368
Temperature: 1.157143
Total energy: -307.235810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.235810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.251062 (E_RNA)
where:
Base-Base interactions energy: -217.279
where: short stacking energy: -85.368
Base-Backbone interact. energy: -0.797
local terms energy: -89.175244
where:
bonds (distance) C4'-P energy: -14.258
bonds (distance) P-C4' energy: -22.190
flat angles C4'-P-C4' energy: -20.089
flat angles P-C4'-P energy: -14.955
tors. eta vs tors. theta energy: -17.683
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: 7
=====================================
Write number: 368
Temperature: 1.221429
Total energy: -272.194513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.194513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.604808 (E_RNA)
where:
Base-Base interactions energy: -194.828
where: short stacking energy: -71.014
Base-Backbone interact. energy: 0.535
local terms energy: -78.312413
where:
bonds (distance) C4'-P energy: -16.711
bonds (distance) P-C4' energy: -19.378
flat angles C4'-P-C4' energy: -12.335
flat angles P-C4'-P energy: -11.183
tors. eta vs tors. theta energy: -18.706
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: 7, replica: 1
=====================================
Write number: 368
Temperature: 1.285714
Total energy: -285.147819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.147819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.152424 (E_RNA)
where:
Base-Base interactions energy: -205.107
where: short stacking energy: -72.571
Base-Backbone interact. energy: -0.557
local terms energy: -79.488250
where:
bonds (distance) C4'-P energy: -17.678
bonds (distance) P-C4' energy: -19.704
flat angles C4'-P-C4' energy: -18.320
flat angles P-C4'-P energy: -9.816
tors. eta vs tors. theta energy: -13.970
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: 8, replica: 4
=====================================
Write number: 368
Temperature: 1.350000
Total energy: -276.606729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.606729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.762639 (E_RNA)
where:
Base-Base interactions energy: -201.303
where: short stacking energy: -76.959
Base-Backbone interact. energy: -1.050
local terms energy: -74.409791
where:
bonds (distance) C4'-P energy: -15.059
bonds (distance) P-C4' energy: -15.145
flat angles C4'-P-C4' energy: -19.547
flat angles P-C4'-P energy: -8.946
tors. eta vs tors. theta energy: -15.712
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: 1, replica: 8
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -339.617696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.617696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.702776 (E_RNA)
where:
Base-Base interactions energy: -249.198
where: short stacking energy: -96.431
Base-Backbone interact. energy: -0.567
local terms energy: -89.937341
where:
bonds (distance) C4'-P energy: -16.314
bonds (distance) P-C4' energy: -20.167
flat angles C4'-P-C4' energy: -18.876
flat angles P-C4'-P energy: -13.860
tors. eta vs tors. theta energy: -20.720
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 369
Temperature: 0.964286
Total energy: -331.800717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.800717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.811737 (E_RNA)
where:
Base-Base interactions energy: -232.951
where: short stacking energy: -91.319
Base-Backbone interact. energy: -0.518
local terms energy: -98.342303
where:
bonds (distance) C4'-P energy: -20.395
bonds (distance) P-C4' energy: -18.759
flat angles C4'-P-C4' energy: -17.799
flat angles P-C4'-P energy: -16.743
tors. eta vs tors. theta energy: -24.647
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: 3
=====================================
Write number: 369
Temperature: 1.028571
Total energy: -296.238000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.238000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.389430 (E_RNA)
where:
Base-Base interactions energy: -208.823
where: short stacking energy: -84.210
Base-Backbone interact. energy: -0.237
local terms energy: -87.329452
where:
bonds (distance) C4'-P energy: -16.704
bonds (distance) P-C4' energy: -18.794
flat angles C4'-P-C4' energy: -17.294
flat angles P-C4'-P energy: -13.099
tors. eta vs tors. theta energy: -21.439
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: 5
=====================================
Write number: 369
Temperature: 1.092857
Total energy: -321.175170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.175170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.302436 (E_RNA)
where:
Base-Base interactions energy: -227.594
where: short stacking energy: -91.201
Base-Backbone interact. energy: -0.463
local terms energy: -93.245072
where:
bonds (distance) C4'-P energy: -17.613
bonds (distance) P-C4' energy: -19.760
flat angles C4'-P-C4' energy: -18.401
flat angles P-C4'-P energy: -12.183
tors. eta vs tors. theta energy: -25.288
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: 6
=====================================
Write number: 369
Temperature: 1.157143
Total energy: -297.659630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.659630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.839805 (E_RNA)
where:
Base-Base interactions energy: -215.464
where: short stacking energy: -83.302
Base-Backbone interact. energy: 1.554
local terms energy: -83.930117
where:
bonds (distance) C4'-P energy: -18.044
bonds (distance) P-C4' energy: -15.988
flat angles C4'-P-C4' energy: -16.983
flat angles P-C4'-P energy: -13.661
tors. eta vs tors. theta energy: -19.254
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: 1
=====================================
Write number: 369
Temperature: 1.221429
Total energy: -280.979505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.979505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.994591 (E_RNA)
where:
Base-Base interactions energy: -191.435
where: short stacking energy: -73.615
Base-Backbone interact. energy: 0.164
local terms energy: -89.723544
where:
bonds (distance) C4'-P energy: -21.127
bonds (distance) P-C4' energy: -19.817
flat angles C4'-P-C4' energy: -20.327
flat angles P-C4'-P energy: -13.723
tors. eta vs tors. theta energy: -14.729
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: 7
=====================================
Write number: 369
Temperature: 1.285714
Total energy: -276.082772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.082772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.532972 (E_RNA)
where:
Base-Base interactions energy: -205.624
where: short stacking energy: -79.704
Base-Backbone interact. energy: 0.227
local terms energy: -71.135890
where:
bonds (distance) C4'-P energy: -11.983
bonds (distance) P-C4' energy: -16.029
flat angles C4'-P-C4' energy: -11.719
flat angles P-C4'-P energy: -10.822
tors. eta vs tors. theta energy: -20.584
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 369
Temperature: 1.350000
Total energy: -263.116378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.116378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.441217 (E_RNA)
where:
Base-Base interactions energy: -185.051
where: short stacking energy: -81.238
Base-Backbone interact. energy: -0.472
local terms energy: -77.918484
where:
bonds (distance) C4'-P energy: -11.046
bonds (distance) P-C4' energy: -16.468
flat angles C4'-P-C4' energy: -18.844
flat angles P-C4'-P energy: -9.706
tors. eta vs tors. theta energy: -21.853
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: 1, replica: 8
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -335.526067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.526067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.608829 (E_RNA)
where:
Base-Base interactions energy: -246.842
where: short stacking energy: -101.251
Base-Backbone interact. energy: 3.037
local terms energy: -91.803352
where:
bonds (distance) C4'-P energy: -16.726
bonds (distance) P-C4' energy: -15.040
flat angles C4'-P-C4' energy: -22.649
flat angles P-C4'-P energy: -13.285
tors. eta vs tors. theta energy: -24.104
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: 2
=====================================
Write number: 370
Temperature: 0.964286
Total energy: -326.815930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.815930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.903800 (E_RNA)
where:
Base-Base interactions energy: -238.104
where: short stacking energy: -99.802
Base-Backbone interact. energy: 0.219
local terms energy: -89.018767
where:
bonds (distance) C4'-P energy: -20.614
bonds (distance) P-C4' energy: -17.264
flat angles C4'-P-C4' energy: -18.503
flat angles P-C4'-P energy: -11.676
tors. eta vs tors. theta energy: -20.962
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: 5
=====================================
Write number: 370
Temperature: 1.028571
Total energy: -319.296145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.296145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.411177 (E_RNA)
where:
Base-Base interactions energy: -228.254
where: short stacking energy: -86.693
Base-Backbone interact. energy: -0.564
local terms energy: -90.593700
where:
bonds (distance) C4'-P energy: -17.696
bonds (distance) P-C4' energy: -22.532
flat angles C4'-P-C4' energy: -18.525
flat angles P-C4'-P energy: -11.309
tors. eta vs tors. theta energy: -20.532
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: 3
=====================================
Write number: 370
Temperature: 1.092857
Total energy: -297.915684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.915684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.241010 (E_RNA)
where:
Base-Base interactions energy: -214.951
where: short stacking energy: -80.084
Base-Backbone interact. energy: -0.412
local terms energy: -82.877869
where:
bonds (distance) C4'-P energy: -10.546
bonds (distance) P-C4' energy: -23.931
flat angles C4'-P-C4' energy: -18.688
flat angles P-C4'-P energy: -11.845
tors. eta vs tors. theta energy: -17.868
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 370
Temperature: 1.157143
Total energy: -316.708795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.708795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.869792 (E_RNA)
where:
Base-Base interactions energy: -220.748
where: short stacking energy: -88.568
Base-Backbone interact. energy: 1.332
local terms energy: -97.453394
where:
bonds (distance) C4'-P energy: -15.981
bonds (distance) P-C4' energy: -20.675
flat angles C4'-P-C4' energy: -21.128
flat angles P-C4'-P energy: -14.147
tors. eta vs tors. theta energy: -25.522
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: 6, replica: 1
=====================================
Write number: 370
Temperature: 1.221429
Total energy: -269.365658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.365658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.602002 (E_RNA)
where:
Base-Base interactions energy: -197.093
where: short stacking energy: -71.053
Base-Backbone interact. energy: -0.775
local terms energy: -71.734045
where:
bonds (distance) C4'-P energy: -11.709
bonds (distance) P-C4' energy: -16.052
flat angles C4'-P-C4' energy: -15.845
flat angles P-C4'-P energy: -14.920
tors. eta vs tors. theta energy: -13.208
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 370
Temperature: 1.285714
Total energy: -272.503535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.503535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.609654 (E_RNA)
where:
Base-Base interactions energy: -199.856
where: short stacking energy: -72.451
Base-Backbone interact. energy: -0.865
local terms energy: -71.888119
where:
bonds (distance) C4'-P energy: -13.427
bonds (distance) P-C4' energy: -21.002
flat angles C4'-P-C4' energy: -15.840
flat angles P-C4'-P energy: -8.526
tors. eta vs tors. theta energy: -13.094
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: 8, replica: 4
=====================================
Write number: 370
Temperature: 1.350000
Total energy: -262.120028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.120028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.856017 (E_RNA)
where:
Base-Base interactions energy: -187.545
where: short stacking energy: -77.310
Base-Backbone interact. energy: 5.750
local terms energy: -81.061091
where:
bonds (distance) C4'-P energy: -19.458
bonds (distance) P-C4' energy: -11.334
flat angles C4'-P-C4' energy: -18.163
flat angles P-C4'-P energy: -12.983
tors. eta vs tors. theta energy: -19.123
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -343.562838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.562838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.747315 (E_RNA)
where:
Base-Base interactions energy: -254.030
where: short stacking energy: -106.933
Base-Backbone interact. energy: -0.447
local terms energy: -89.270249
where:
bonds (distance) C4'-P energy: -14.823
bonds (distance) P-C4' energy: -17.552
flat angles C4'-P-C4' energy: -21.378
flat angles P-C4'-P energy: -10.830
tors. eta vs tors. theta energy: -24.687
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: 371
Temperature: 0.964286
Total energy: -328.277064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.277064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.292105 (E_RNA)
where:
Base-Base interactions energy: -236.387
where: short stacking energy: -92.416
Base-Backbone interact. energy: 0.837
local terms energy: -92.742276
where:
bonds (distance) C4'-P energy: -18.746
bonds (distance) P-C4' energy: -20.573
flat angles C4'-P-C4' energy: -20.285
flat angles P-C4'-P energy: -10.029
tors. eta vs tors. theta energy: -23.109
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: 2
=====================================
Write number: 371
Temperature: 1.028571
Total energy: -318.817337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.817337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.936359 (E_RNA)
where:
Base-Base interactions energy: -236.148
where: short stacking energy: -98.606
Base-Backbone interact. energy: -0.228
local terms energy: -82.560826
where:
bonds (distance) C4'-P energy: -13.150
bonds (distance) P-C4' energy: -13.730
flat angles C4'-P-C4' energy: -19.504
flat angles P-C4'-P energy: -14.139
tors. eta vs tors. theta energy: -22.037
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: 3
=====================================
Write number: 371
Temperature: 1.092857
Total energy: -310.738268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.738268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.982710 (E_RNA)
where:
Base-Base interactions energy: -220.027
where: short stacking energy: -93.856
Base-Backbone interact. energy: -0.661
local terms energy: -90.294591
where:
bonds (distance) C4'-P energy: -17.804
bonds (distance) P-C4' energy: -19.466
flat angles C4'-P-C4' energy: -16.185
flat angles P-C4'-P energy: -14.485
tors. eta vs tors. theta energy: -22.354
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: 6
=====================================
Write number: 371
Temperature: 1.157143
Total energy: -307.104234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.104234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.431811 (E_RNA)
where:
Base-Base interactions energy: -219.216
where: short stacking energy: -83.617
Base-Backbone interact. energy: -0.709
local terms energy: -87.506457
where:
bonds (distance) C4'-P energy: -16.265
bonds (distance) P-C4' energy: -20.213
flat angles C4'-P-C4' energy: -19.035
flat angles P-C4'-P energy: -9.142
tors. eta vs tors. theta energy: -22.850
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: 6, replica: 1
=====================================
Write number: 371
Temperature: 1.221429
Total energy: -295.969704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.969704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.072177 (E_RNA)
where:
Base-Base interactions energy: -212.078
where: short stacking energy: -82.421
Base-Backbone interact. energy: -0.133
local terms energy: -83.861249
where:
bonds (distance) C4'-P energy: -14.814
bonds (distance) P-C4' energy: -15.186
flat angles C4'-P-C4' energy: -20.488
flat angles P-C4'-P energy: -10.807
tors. eta vs tors. theta energy: -22.566
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: 7, replica: 7
=====================================
Write number: 371
Temperature: 1.285714
Total energy: -273.285180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.285180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.484675 (E_RNA)
where:
Base-Base interactions energy: -190.357
where: short stacking energy: -66.755
Base-Backbone interact. energy: -0.430
local terms energy: -82.697719
where:
bonds (distance) C4'-P energy: -18.664
bonds (distance) P-C4' energy: -19.429
flat angles C4'-P-C4' energy: -16.736
flat angles P-C4'-P energy: -12.692
tors. eta vs tors. theta energy: -15.178
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: 8, replica: 4
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -270.883798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.883798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.081506 (E_RNA)
where:
Base-Base interactions energy: -190.039
where: short stacking energy: -74.403
Base-Backbone interact. energy: -0.264
local terms energy: -80.778553
where:
bonds (distance) C4'-P energy: -11.691
bonds (distance) P-C4' energy: -20.484
flat angles C4'-P-C4' energy: -19.302
flat angles P-C4'-P energy: -11.697
tors. eta vs tors. theta energy: -17.604
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: 1, replica: 8
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -348.430782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.430782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.548697 (E_RNA)
where:
Base-Base interactions energy: -251.386
where: short stacking energy: -103.742
Base-Backbone interact. energy: -1.421
local terms energy: -95.741351
where:
bonds (distance) C4'-P energy: -16.164
bonds (distance) P-C4' energy: -20.362
flat angles C4'-P-C4' energy: -21.942
flat angles P-C4'-P energy: -14.081
tors. eta vs tors. theta energy: -23.192
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: -333.503083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.503083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.553806 (E_RNA)
where:
Base-Base interactions energy: -235.709
where: short stacking energy: -93.644
Base-Backbone interact. energy: -0.540
local terms energy: -97.304448
where:
bonds (distance) C4'-P energy: -19.135
bonds (distance) P-C4' energy: -20.445
flat angles C4'-P-C4' energy: -19.244
flat angles P-C4'-P energy: -16.749
tors. eta vs tors. theta energy: -21.731
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: 2
=====================================
Write number: 372
Temperature: 1.028571
Total energy: -321.592581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.592581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.682207 (E_RNA)
where:
Base-Base interactions energy: -234.557
where: short stacking energy: -99.381
Base-Backbone interact. energy: 0.849
local terms energy: -87.973890
where:
bonds (distance) C4'-P energy: -19.125
bonds (distance) P-C4' energy: -12.994
flat angles C4'-P-C4' energy: -16.322
flat angles P-C4'-P energy: -16.234
tors. eta vs tors. theta energy: -23.300
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: 3
=====================================
Write number: 372
Temperature: 1.092857
Total energy: -321.681248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.681248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.746809 (E_RNA)
where:
Base-Base interactions energy: -224.727
where: short stacking energy: -93.958
Base-Backbone interact. energy: -0.486
local terms energy: -96.534151
where:
bonds (distance) C4'-P energy: -18.553
bonds (distance) P-C4' energy: -17.878
flat angles C4'-P-C4' energy: -21.003
flat angles P-C4'-P energy: -15.766
tors. eta vs tors. theta energy: -23.334
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 372
Temperature: 1.157143
Total energy: -300.820204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.820204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.041111 (E_RNA)
where:
Base-Base interactions energy: -218.283
where: short stacking energy: -82.363
Base-Backbone interact. energy: -1.168
local terms energy: -81.589904
where:
bonds (distance) C4'-P energy: -14.224
bonds (distance) P-C4' energy: -20.830
flat angles C4'-P-C4' energy: -15.733
flat angles P-C4'-P energy: -8.281
tors. eta vs tors. theta energy: -22.523
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: 6, replica: 6
=====================================
Write number: 372
Temperature: 1.221429
Total energy: -294.262676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.262676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.455632 (E_RNA)
where:
Base-Base interactions energy: -209.644
where: short stacking energy: -82.040
Base-Backbone interact. energy: -1.465
local terms energy: -83.346672
where:
bonds (distance) C4'-P energy: -12.358
bonds (distance) P-C4' energy: -15.600
flat angles C4'-P-C4' energy: -13.740
flat angles P-C4'-P energy: -18.837
tors. eta vs tors. theta energy: -22.811
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: 4
=====================================
Write number: 372
Temperature: 1.285714
Total energy: -281.975992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.975992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.052972 (E_RNA)
where:
Base-Base interactions energy: -205.768
where: short stacking energy: -69.412
Base-Backbone interact. energy: -0.174
local terms energy: -76.111398
where:
bonds (distance) C4'-P energy: -16.738
bonds (distance) P-C4' energy: -16.854
flat angles C4'-P-C4' energy: -14.311
flat angles P-C4'-P energy: -9.690
tors. eta vs tors. theta energy: -18.519
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: 7
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -263.731472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.731472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.925986 (E_RNA)
where:
Base-Base interactions energy: -197.925
where: short stacking energy: -73.195
Base-Backbone interact. energy: 1.001
local terms energy: -67.002042
where:
bonds (distance) C4'-P energy: -11.368
bonds (distance) P-C4' energy: -13.202
flat angles C4'-P-C4' energy: -15.866
flat angles P-C4'-P energy: -8.900
tors. eta vs tors. theta energy: -17.666
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: 1, replica: 8
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -342.259597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.259597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.268858 (E_RNA)
where:
Base-Base interactions energy: -239.849
where: short stacking energy: -98.647
Base-Backbone interact. energy: -0.763
local terms energy: -101.656450
where:
bonds (distance) C4'-P energy: -22.196
bonds (distance) P-C4' energy: -18.786
flat angles C4'-P-C4' energy: -22.373
flat angles P-C4'-P energy: -14.660
tors. eta vs tors. theta energy: -23.640
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: 2
=====================================
Write number: 373
Temperature: 0.964286
Total energy: -320.844380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.844380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.912107 (E_RNA)
where:
Base-Base interactions energy: -234.848
where: short stacking energy: -94.332
Base-Backbone interact. energy: -0.506
local terms energy: -85.558416
where:
bonds (distance) C4'-P energy: -15.621
bonds (distance) P-C4' energy: -20.351
flat angles C4'-P-C4' energy: -17.424
flat angles P-C4'-P energy: -10.535
tors. eta vs tors. theta energy: -21.629
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: 5
=====================================
Write number: 373
Temperature: 1.028571
Total energy: -321.978725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.978725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.049203 (E_RNA)
where:
Base-Base interactions energy: -238.122
where: short stacking energy: -88.469
Base-Backbone interact. energy: -0.199
local terms energy: -83.728565
where:
bonds (distance) C4'-P energy: -10.631
bonds (distance) P-C4' energy: -19.974
flat angles C4'-P-C4' energy: -20.944
flat angles P-C4'-P energy: -11.945
tors. eta vs tors. theta energy: -20.235
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: 3
=====================================
Write number: 373
Temperature: 1.092857
Total energy: -301.450171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.450171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.455207 (E_RNA)
where:
Base-Base interactions energy: -215.025
where: short stacking energy: -85.582
Base-Backbone interact. energy: -0.359
local terms energy: -86.070792
where:
bonds (distance) C4'-P energy: -19.550
bonds (distance) P-C4' energy: -15.388
flat angles C4'-P-C4' energy: -15.149
flat angles P-C4'-P energy: -13.899
tors. eta vs tors. theta energy: -22.085
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: 1
=====================================
Write number: 373
Temperature: 1.157143
Total energy: -296.841252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.841252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.993296 (E_RNA)
where:
Base-Base interactions energy: -215.430
where: short stacking energy: -75.945
Base-Backbone interact. energy: -0.131
local terms energy: -81.432185
where:
bonds (distance) C4'-P energy: -20.525
bonds (distance) P-C4' energy: -10.024
flat angles C4'-P-C4' energy: -16.473
flat angles P-C4'-P energy: -15.067
tors. eta vs tors. theta energy: -19.343
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: 4
=====================================
Write number: 373
Temperature: 1.221429
Total energy: -308.304196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.304196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.405422 (E_RNA)
where:
Base-Base interactions energy: -213.130
where: short stacking energy: -81.974
Base-Backbone interact. energy: -0.493
local terms energy: -94.782391
where:
bonds (distance) C4'-P energy: -15.909
bonds (distance) P-C4' energy: -23.142
flat angles C4'-P-C4' energy: -21.780
flat angles P-C4'-P energy: -14.654
tors. eta vs tors. theta energy: -19.299
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: 6
=====================================
Write number: 373
Temperature: 1.285714
Total energy: -295.174427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.174427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.248547 (E_RNA)
where:
Base-Base interactions energy: -205.041
where: short stacking energy: -78.977
Base-Backbone interact. energy: 0.612
local terms energy: -90.819331
where:
bonds (distance) C4'-P energy: -16.326
bonds (distance) P-C4' energy: -18.319
flat angles C4'-P-C4' energy: -21.533
flat angles P-C4'-P energy: -11.965
tors. eta vs tors. theta energy: -22.676
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: 8, replica: 7
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -261.399415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.399415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.507486 (E_RNA)
where:
Base-Base interactions energy: -191.417
where: short stacking energy: -69.910
Base-Backbone interact. energy: 0.081
local terms energy: -70.170929
where:
bonds (distance) C4'-P energy: -16.375
bonds (distance) P-C4' energy: -11.182
flat angles C4'-P-C4' energy: -16.284
flat angles P-C4'-P energy: -12.517
tors. eta vs tors. theta energy: -13.812
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: 1, replica: 8
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -346.092786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.092786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.171759 (E_RNA)
where:
Base-Base interactions energy: -252.299
where: short stacking energy: -96.738
Base-Backbone interact. energy: -0.401
local terms energy: -93.472005
where:
bonds (distance) C4'-P energy: -19.801
bonds (distance) P-C4' energy: -20.560
flat angles C4'-P-C4' energy: -19.658
flat angles P-C4'-P energy: -10.411
tors. eta vs tors. theta energy: -23.042
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: 2
=====================================
Write number: 374
Temperature: 0.964286
Total energy: -312.688827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.688827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.725449 (E_RNA)
where:
Base-Base interactions energy: -228.230
where: short stacking energy: -85.362
Base-Backbone interact. energy: -0.674
local terms energy: -83.821570
where:
bonds (distance) C4'-P energy: -15.195
bonds (distance) P-C4' energy: -18.287
flat angles C4'-P-C4' energy: -19.597
flat angles P-C4'-P energy: -10.239
tors. eta vs tors. theta energy: -20.505
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: 5
=====================================
Write number: 374
Temperature: 1.028571
Total energy: -328.525814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.525814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.588262 (E_RNA)
where:
Base-Base interactions energy: -232.477
where: short stacking energy: -85.573
Base-Backbone interact. energy: -1.249
local terms energy: -94.861982
where:
bonds (distance) C4'-P energy: -19.213
bonds (distance) P-C4' energy: -20.345
flat angles C4'-P-C4' energy: -22.090
flat angles P-C4'-P energy: -14.629
tors. eta vs tors. theta energy: -18.585
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: 3
=====================================
Write number: 374
Temperature: 1.092857
Total energy: -314.631336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.631336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.740085 (E_RNA)
where:
Base-Base interactions energy: -224.901
where: short stacking energy: -84.980
Base-Backbone interact. energy: 1.454
local terms energy: -91.293162
where:
bonds (distance) C4'-P energy: -15.608
bonds (distance) P-C4' energy: -17.842
flat angles C4'-P-C4' energy: -20.548
flat angles P-C4'-P energy: -12.518
tors. eta vs tors. theta energy: -24.777
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 374
Temperature: 1.157143
Total energy: -296.796892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.796892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.818440 (E_RNA)
where:
Base-Base interactions energy: -213.744
where: short stacking energy: -69.324
Base-Backbone interact. energy: -0.720
local terms energy: -82.354043
where:
bonds (distance) C4'-P energy: -15.126
bonds (distance) P-C4' energy: -20.873
flat angles C4'-P-C4' energy: -19.123
flat angles P-C4'-P energy: -10.923
tors. eta vs tors. theta energy: -16.309
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: 4
=====================================
Write number: 374
Temperature: 1.221429
Total energy: -293.600428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.600428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.759060 (E_RNA)
where:
Base-Base interactions energy: -209.754
where: short stacking energy: -77.381
Base-Backbone interact. energy: 0.303
local terms energy: -84.307859
where:
bonds (distance) C4'-P energy: -19.342
bonds (distance) P-C4' energy: -18.079
flat angles C4'-P-C4' energy: -14.140
flat angles P-C4'-P energy: -14.874
tors. eta vs tors. theta energy: -17.873
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: 6
=====================================
Write number: 374
Temperature: 1.285714
Total energy: -304.231865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.231865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.278023 (E_RNA)
where:
Base-Base interactions energy: -219.848
where: short stacking energy: -87.804
Base-Backbone interact. energy: -1.149
local terms energy: -83.281132
where:
bonds (distance) C4'-P energy: -9.390
bonds (distance) P-C4' energy: -16.747
flat angles C4'-P-C4' energy: -18.255
flat angles P-C4'-P energy: -11.920
tors. eta vs tors. theta energy: -26.970
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: 8, replica: 7
=====================================
Write number: 374
Temperature: 1.350000
Total energy: -265.749736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.749736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.929548 (E_RNA)
where:
Base-Base interactions energy: -194.276
where: short stacking energy: -70.913
Base-Backbone interact. energy: -0.904
local terms energy: -70.749521
where:
bonds (distance) C4'-P energy: -9.801
bonds (distance) P-C4' energy: -16.456
flat angles C4'-P-C4' energy: -17.912
flat angles P-C4'-P energy: -14.640
tors. eta vs tors. theta energy: -11.939
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: 1, replica: 8
=====================================
Write number: 375
Temperature: 0.900000
Total energy: -339.898438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.898438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.002768 (E_RNA)
where:
Base-Base interactions energy: -242.526
where: short stacking energy: -96.590
Base-Backbone interact. energy: -0.722
local terms energy: -96.755126
where:
bonds (distance) C4'-P energy: -15.679
bonds (distance) P-C4' energy: -17.514
flat angles C4'-P-C4' energy: -22.215
flat angles P-C4'-P energy: -17.604
tors. eta vs tors. theta energy: -23.743
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: 5
=====================================
Write number: 375
Temperature: 0.964286
Total energy: -338.618597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.618597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.822030 (E_RNA)
where:
Base-Base interactions energy: -240.629
where: short stacking energy: -96.599
Base-Backbone interact. energy: 0.952
local terms energy: -99.144135
where:
bonds (distance) C4'-P energy: -18.527
bonds (distance) P-C4' energy: -21.704
flat angles C4'-P-C4' energy: -20.766
flat angles P-C4'-P energy: -14.395
tors. eta vs tors. theta energy: -23.753
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: 2
=====================================
Write number: 375
Temperature: 1.028571
Total energy: -309.087185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.087185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.116459 (E_RNA)
where:
Base-Base interactions energy: -225.342
where: short stacking energy: -84.253
Base-Backbone interact. energy: -0.488
local terms energy: -83.286526
where:
bonds (distance) C4'-P energy: -13.816
bonds (distance) P-C4' energy: -15.793
flat angles C4'-P-C4' energy: -18.666
flat angles P-C4'-P energy: -15.166
tors. eta vs tors. theta energy: -19.845
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: 1
=====================================
Write number: 375
Temperature: 1.092857
Total energy: -294.263281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.263281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.399785 (E_RNA)
where:
Base-Base interactions energy: -218.410
where: short stacking energy: -78.277
Base-Backbone interact. energy: -0.720
local terms energy: -75.269853
where:
bonds (distance) C4'-P energy: -14.283
bonds (distance) P-C4' energy: -17.979
flat angles C4'-P-C4' energy: -19.767
flat angles P-C4'-P energy: -9.179
tors. eta vs tors. theta energy: -14.063
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 375
Temperature: 1.157143
Total energy: -310.453957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.453957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.453957 (E_RNA)
where:
Base-Base interactions energy: -218.637
where: short stacking energy: -78.818
Base-Backbone interact. energy: -0.563
local terms energy: -91.254339
where:
bonds (distance) C4'-P energy: -21.002
bonds (distance) P-C4' energy: -17.909
flat angles C4'-P-C4' energy: -13.680
flat angles P-C4'-P energy: -16.008
tors. eta vs tors. theta energy: -22.656
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: 375
Temperature: 1.221429
Total energy: -291.861053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.861053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.115206 (E_RNA)
where:
Base-Base interactions energy: -203.521
where: short stacking energy: -75.989
Base-Backbone interact. energy: -0.439
local terms energy: -88.154765
where:
bonds (distance) C4'-P energy: -13.216
bonds (distance) P-C4' energy: -18.778
flat angles C4'-P-C4' energy: -17.878
flat angles P-C4'-P energy: -13.911
tors. eta vs tors. theta energy: -24.372
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: 7, replica: 4
=====================================
Write number: 375
Temperature: 1.285714
Total energy: -280.620198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.620198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.009469 (E_RNA)
where:
Base-Base interactions energy: -195.190
where: short stacking energy: -71.529
Base-Backbone interact. energy: -1.120
local terms energy: -84.699730
where:
bonds (distance) C4'-P energy: -20.490
bonds (distance) P-C4' energy: -20.419
flat angles C4'-P-C4' energy: -16.537
flat angles P-C4'-P energy: -8.547
tors. eta vs tors. theta energy: -18.706
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: 8, replica: 7
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -271.013813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.013813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.518407 (E_RNA)
where:
Base-Base interactions energy: -184.102
where: short stacking energy: -73.686
Base-Backbone interact. energy: -0.401
local terms energy: -87.014860
where:
bonds (distance) C4'-P energy: -15.452
bonds (distance) P-C4' energy: -20.863
flat angles C4'-P-C4' energy: -19.614
flat angles P-C4'-P energy: -11.525
tors. eta vs tors. theta energy: -19.561
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -344.597774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.597774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.645318 (E_RNA)
where:
Base-Base interactions energy: -253.557
where: short stacking energy: -100.086
Base-Backbone interact. energy: -0.374
local terms energy: -90.713900
where:
bonds (distance) C4'-P energy: -15.889
bonds (distance) P-C4' energy: -15.261
flat angles C4'-P-C4' energy: -19.755
flat angles P-C4'-P energy: -15.822
tors. eta vs tors. theta energy: -23.987
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: 8
=====================================
Write number: 376
Temperature: 0.964286
Total energy: -333.977495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.977495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.135977 (E_RNA)
where:
Base-Base interactions energy: -254.121
where: short stacking energy: -96.496
Base-Backbone interact. energy: -0.631
local terms energy: -79.383864
where:
bonds (distance) C4'-P energy: -15.270
bonds (distance) P-C4' energy: -13.755
flat angles C4'-P-C4' energy: -22.339
flat angles P-C4'-P energy: -4.978
tors. eta vs tors. theta energy: -23.042
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 376
Temperature: 1.028571
Total energy: -311.162438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.162438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.185479 (E_RNA)
where:
Base-Base interactions energy: -228.923
where: short stacking energy: -82.421
Base-Backbone interact. energy: -0.103
local terms energy: -82.160227
where:
bonds (distance) C4'-P energy: -18.322
bonds (distance) P-C4' energy: -11.989
flat angles C4'-P-C4' energy: -16.910
flat angles P-C4'-P energy: -12.597
tors. eta vs tors. theta energy: -22.342
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: 4, replica: 1
=====================================
Write number: 376
Temperature: 1.092857
Total energy: -281.488502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.488502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.668843 (E_RNA)
where:
Base-Base interactions energy: -196.364
where: short stacking energy: -73.697
Base-Backbone interact. energy: -2.101
local terms energy: -83.203824
where:
bonds (distance) C4'-P energy: -15.871
bonds (distance) P-C4' energy: -15.601
flat angles C4'-P-C4' energy: -21.611
flat angles P-C4'-P energy: -13.401
tors. eta vs tors. theta energy: -16.721
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: 5, replica: 6
=====================================
Write number: 376
Temperature: 1.157143
Total energy: -310.359257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.359257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.413041 (E_RNA)
where:
Base-Base interactions energy: -221.162
where: short stacking energy: -93.769
Base-Backbone interact. energy: -0.994
local terms energy: -88.257185
where:
bonds (distance) C4'-P energy: -15.314
bonds (distance) P-C4' energy: -16.846
flat angles C4'-P-C4' energy: -18.350
flat angles P-C4'-P energy: -12.849
tors. eta vs tors. theta energy: -24.898
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: 3
=====================================
Write number: 376
Temperature: 1.221429
Total energy: -289.394322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.394322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.433305 (E_RNA)
where:
Base-Base interactions energy: -211.999
where: short stacking energy: -70.019
Base-Backbone interact. energy: -0.653
local terms energy: -76.781950
where:
bonds (distance) C4'-P energy: -9.613
bonds (distance) P-C4' energy: -21.467
flat angles C4'-P-C4' energy: -15.511
flat angles P-C4'-P energy: -12.078
tors. eta vs tors. theta energy: -18.113
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: 7, replica: 4
=====================================
Write number: 376
Temperature: 1.285714
Total energy: -287.066039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.066039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.265324 (E_RNA)
where:
Base-Base interactions energy: -210.616
where: short stacking energy: -79.750
Base-Backbone interact. energy: -0.536
local terms energy: -76.113914
where:
bonds (distance) C4'-P energy: -13.871
bonds (distance) P-C4' energy: -14.182
flat angles C4'-P-C4' energy: -19.032
flat angles P-C4'-P energy: -12.255
tors. eta vs tors. theta energy: -16.774
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: 8, replica: 7
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -264.972161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.972161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.211379 (E_RNA)
where:
Base-Base interactions energy: -189.786
where: short stacking energy: -72.867
Base-Backbone interact. energy: -0.106
local terms energy: -75.318951
where:
bonds (distance) C4'-P energy: -14.928
bonds (distance) P-C4' energy: -11.404
flat angles C4'-P-C4' energy: -18.947
flat angles P-C4'-P energy: -13.841
tors. eta vs tors. theta energy: -16.198
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: 1, replica: 5
=====================================
Write number: 377
Temperature: 0.900000
Total energy: -339.344692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.344692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.511646 (E_RNA)
where:
Base-Base interactions energy: -240.612
where: short stacking energy: -99.272
Base-Backbone interact. energy: -0.407
local terms energy: -98.492813
where:
bonds (distance) C4'-P energy: -19.408
bonds (distance) P-C4' energy: -16.348
flat angles C4'-P-C4' energy: -19.066
flat angles P-C4'-P energy: -18.295
tors. eta vs tors. theta energy: -25.376
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 377
Temperature: 0.964286
Total energy: -334.391923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.391923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.609508 (E_RNA)
where:
Base-Base interactions energy: -245.955
where: short stacking energy: -97.029
Base-Backbone interact. energy: -0.259
local terms energy: -88.395590
where:
bonds (distance) C4'-P energy: -20.555
bonds (distance) P-C4' energy: -16.917
flat angles C4'-P-C4' energy: -17.915
flat angles P-C4'-P energy: -9.034
tors. eta vs tors. theta energy: -23.975
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: 2
=====================================
Write number: 377
Temperature: 1.028571
Total energy: -315.837250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.837250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.895255 (E_RNA)
where:
Base-Base interactions energy: -229.964
where: short stacking energy: -83.896
Base-Backbone interact. energy: -0.988
local terms energy: -84.942654
where:
bonds (distance) C4'-P energy: -14.212
bonds (distance) P-C4' energy: -14.180
flat angles C4'-P-C4' energy: -19.482
flat angles P-C4'-P energy: -14.561
tors. eta vs tors. theta energy: -22.507
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: 6
=====================================
Write number: 377
Temperature: 1.092857
Total energy: -303.875467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.875467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.030671 (E_RNA)
where:
Base-Base interactions energy: -221.127
where: short stacking energy: -88.361
Base-Backbone interact. energy: -0.116
local terms energy: -82.787662
where:
bonds (distance) C4'-P energy: -19.534
bonds (distance) P-C4' energy: -14.743
flat angles C4'-P-C4' energy: -21.448
flat angles P-C4'-P energy: -11.632
tors. eta vs tors. theta energy: -15.430
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: 1
=====================================
Write number: 377
Temperature: 1.157143
Total energy: -283.206106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.206106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.351863 (E_RNA)
where:
Base-Base interactions energy: -200.403
where: short stacking energy: -72.020
Base-Backbone interact. energy: -0.931
local terms energy: -82.017154
where:
bonds (distance) C4'-P energy: -13.190
bonds (distance) P-C4' energy: -19.841
flat angles C4'-P-C4' energy: -17.599
flat angles P-C4'-P energy: -15.492
tors. eta vs tors. theta energy: -15.895
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 377
Temperature: 1.221429
Total energy: -289.255498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.255498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.463736 (E_RNA)
where:
Base-Base interactions energy: -216.772
where: short stacking energy: -89.487
Base-Backbone interact. energy: -0.248
local terms energy: -72.443936
where:
bonds (distance) C4'-P energy: -13.419
bonds (distance) P-C4' energy: -20.759
flat angles C4'-P-C4' energy: -13.295
flat angles P-C4'-P energy: -2.982
tors. eta vs tors. theta energy: -21.989
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: 7, replica: 3
=====================================
Write number: 377
Temperature: 1.285714
Total energy: -295.644130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.644130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.028377 (E_RNA)
where:
Base-Base interactions energy: -214.799
where: short stacking energy: -77.758
Base-Backbone interact. energy: -1.301
local terms energy: -79.929063
where:
bonds (distance) C4'-P energy: -17.386
bonds (distance) P-C4' energy: -17.117
flat angles C4'-P-C4' energy: -20.063
flat angles P-C4'-P energy: -4.702
tors. eta vs tors. theta energy: -20.661
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: 8, replica: 7
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -266.684929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.684929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.924897 (E_RNA)
where:
Base-Base interactions energy: -203.955
where: short stacking energy: -67.361
Base-Backbone interact. energy: -0.516
local terms energy: -62.453902
where:
bonds (distance) C4'-P energy: -14.738
bonds (distance) P-C4' energy: -15.516
flat angles C4'-P-C4' energy: -11.846
flat angles P-C4'-P energy: -3.835
tors. eta vs tors. theta energy: -16.520
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: 1, replica: 8
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -334.086779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.086779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.172716 (E_RNA)
where:
Base-Base interactions energy: -248.789
where: short stacking energy: -98.710
Base-Backbone interact. energy: -0.125
local terms energy: -85.258560
where:
bonds (distance) C4'-P energy: -14.435
bonds (distance) P-C4' energy: -17.574
flat angles C4'-P-C4' energy: -21.018
flat angles P-C4'-P energy: -9.155
tors. eta vs tors. theta energy: -23.076
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: 378
Temperature: 0.964286
Total energy: -327.461548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.461548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.733268 (E_RNA)
where:
Base-Base interactions energy: -238.032
where: short stacking energy: -91.919
Base-Backbone interact. energy: 0.072
local terms energy: -89.772831
where:
bonds (distance) C4'-P energy: -21.697
bonds (distance) P-C4' energy: -18.783
flat angles C4'-P-C4' energy: -16.104
flat angles P-C4'-P energy: -9.757
tors. eta vs tors. theta energy: -23.432
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 378
Temperature: 1.028571
Total energy: -316.354055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.354055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.405229 (E_RNA)
where:
Base-Base interactions energy: -230.378
where: short stacking energy: -88.387
Base-Backbone interact. energy: -1.395
local terms energy: -84.631902
where:
bonds (distance) C4'-P energy: -17.385
bonds (distance) P-C4' energy: -19.222
flat angles C4'-P-C4' energy: -16.982
flat angles P-C4'-P energy: -6.972
tors. eta vs tors. theta energy: -24.071
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: 6
=====================================
Write number: 378
Temperature: 1.092857
Total energy: -297.609588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.609588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.302224 (E_RNA)
where:
Base-Base interactions energy: -218.824
where: short stacking energy: -86.046
Base-Backbone interact. energy: -0.170
local terms energy: -79.307885
where:
bonds (distance) C4'-P energy: -19.443
bonds (distance) P-C4' energy: -16.515
flat angles C4'-P-C4' energy: -12.863
flat angles P-C4'-P energy: -11.107
tors. eta vs tors. theta energy: -19.379
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: 5, replica: 1
=====================================
Write number: 378
Temperature: 1.157143
Total energy: -302.778897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.778897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.828046 (E_RNA)
where:
Base-Base interactions energy: -219.982
where: short stacking energy: -89.623
Base-Backbone interact. energy: -0.178
local terms energy: -82.668105
where:
bonds (distance) C4'-P energy: -17.854
bonds (distance) P-C4' energy: -15.496
flat angles C4'-P-C4' energy: -19.640
flat angles P-C4'-P energy: -9.276
tors. eta vs tors. theta energy: -20.402
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 378
Temperature: 1.221429
Total energy: -267.561111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.561111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.704360 (E_RNA)
where:
Base-Base interactions energy: -200.293
where: short stacking energy: -65.558
Base-Backbone interact. energy: -0.204
local terms energy: -67.207326
where:
bonds (distance) C4'-P energy: -15.294
bonds (distance) P-C4' energy: -13.889
flat angles C4'-P-C4' energy: -17.385
flat angles P-C4'-P energy: -9.039
tors. eta vs tors. theta energy: -11.600
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: 7
=====================================
Write number: 378
Temperature: 1.285714
Total energy: -288.542009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.542009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.608645 (E_RNA)
where:
Base-Base interactions energy: -216.128
where: short stacking energy: -79.489
Base-Backbone interact. energy: -0.486
local terms energy: -71.994249
where:
bonds (distance) C4'-P energy: -6.365
bonds (distance) P-C4' energy: -17.654
flat angles C4'-P-C4' energy: -19.175
flat angles P-C4'-P energy: -12.840
tors. eta vs tors. theta energy: -15.960
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: 8, replica: 3
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -271.982896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.982896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.101047 (E_RNA)
where:
Base-Base interactions energy: -203.868
where: short stacking energy: -74.219
Base-Backbone interact. energy: -0.426
local terms energy: -67.807752
where:
bonds (distance) C4'-P energy: -14.871
bonds (distance) P-C4' energy: -16.472
flat angles C4'-P-C4' energy: -10.301
flat angles P-C4'-P energy: -11.168
tors. eta vs tors. theta energy: -14.996
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: 8
=====================================
Write number: 379
Temperature: 0.900000
Total energy: -337.399240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.399240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.536925 (E_RNA)
where:
Base-Base interactions energy: -245.234
where: short stacking energy: -94.353
Base-Backbone interact. energy: -0.315
local terms energy: -91.988244
where:
bonds (distance) C4'-P energy: -16.676
bonds (distance) P-C4' energy: -22.144
flat angles C4'-P-C4' energy: -21.676
flat angles P-C4'-P energy: -12.137
tors. eta vs tors. theta energy: -19.355
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: 5
=====================================
Write number: 379
Temperature: 0.964286
Total energy: -330.160331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.160331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.236157 (E_RNA)
where:
Base-Base interactions energy: -245.504
where: short stacking energy: -89.191
Base-Backbone interact. energy: 0.706
local terms energy: -85.437678
where:
bonds (distance) C4'-P energy: -19.245
bonds (distance) P-C4' energy: -14.540
flat angles C4'-P-C4' energy: -14.890
flat angles P-C4'-P energy: -10.539
tors. eta vs tors. theta energy: -26.223
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: 2
=====================================
Write number: 379
Temperature: 1.028571
Total energy: -316.310871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.310871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.488477 (E_RNA)
where:
Base-Base interactions energy: -225.779
where: short stacking energy: -85.011
Base-Backbone interact. energy: 1.401
local terms energy: -92.110271
where:
bonds (distance) C4'-P energy: -17.260
bonds (distance) P-C4' energy: -18.207
flat angles C4'-P-C4' energy: -19.648
flat angles P-C4'-P energy: -15.810
tors. eta vs tors. theta energy: -21.186
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: 4, replica: 6
=====================================
Write number: 379
Temperature: 1.092857
Total energy: -289.082649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.082649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.302296 (E_RNA)
where:
Base-Base interactions energy: -212.849
where: short stacking energy: -75.984
Base-Backbone interact. energy: -0.327
local terms energy: -76.126164
where:
bonds (distance) C4'-P energy: -11.279
bonds (distance) P-C4' energy: -18.850
flat angles C4'-P-C4' energy: -19.266
flat angles P-C4'-P energy: -10.605
tors. eta vs tors. theta energy: -16.126
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: 1
=====================================
Write number: 379
Temperature: 1.157143
Total energy: -305.240844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.240844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.402886 (E_RNA)
where:
Base-Base interactions energy: -221.753
where: short stacking energy: -76.736
Base-Backbone interact. energy: -0.405
local terms energy: -83.244710
where:
bonds (distance) C4'-P energy: -17.615
bonds (distance) P-C4' energy: -19.471
flat angles C4'-P-C4' energy: -15.908
flat angles P-C4'-P energy: -10.811
tors. eta vs tors. theta energy: -19.440
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: 6, replica: 7
=====================================
Write number: 379
Temperature: 1.221429
Total energy: -288.294748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.294748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.384369 (E_RNA)
where:
Base-Base interactions energy: -204.971
where: short stacking energy: -78.445
Base-Backbone interact. energy: -0.188
local terms energy: -83.225060
where:
bonds (distance) C4'-P energy: -20.006
bonds (distance) P-C4' energy: -16.227
flat angles C4'-P-C4' energy: -18.403
flat angles P-C4'-P energy: -12.229
tors. eta vs tors. theta energy: -16.360
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: 4
=====================================
Write number: 379
Temperature: 1.285714
Total energy: -271.888352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.888352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.025885 (E_RNA)
where:
Base-Base interactions energy: -195.589
where: short stacking energy: -73.820
Base-Backbone interact. energy: -0.944
local terms energy: -75.492715
where:
bonds (distance) C4'-P energy: -16.614
bonds (distance) P-C4' energy: -16.513
flat angles C4'-P-C4' energy: -13.217
flat angles P-C4'-P energy: -12.413
tors. eta vs tors. theta energy: -16.735
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: 8, replica: 3
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -289.881096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.881096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.082067 (E_RNA)
where:
Base-Base interactions energy: -213.270
where: short stacking energy: -79.345
Base-Backbone interact. energy: -0.196
local terms energy: -76.615884
where:
bonds (distance) C4'-P energy: -8.873
bonds (distance) P-C4' energy: -19.030
flat angles C4'-P-C4' energy: -14.501
flat angles P-C4'-P energy: -12.021
tors. eta vs tors. theta energy: -22.192
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: 1, replica: 8
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -339.119623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.119623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.306169 (E_RNA)
where:
Base-Base interactions energy: -243.423
where: short stacking energy: -98.751
Base-Backbone interact. energy: -0.604
local terms energy: -95.279174
where:
bonds (distance) C4'-P energy: -18.035
bonds (distance) P-C4' energy: -20.147
flat angles C4'-P-C4' energy: -19.292
flat angles P-C4'-P energy: -14.680
tors. eta vs tors. theta energy: -23.125
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 380
Temperature: 0.964286
Total energy: -330.506243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.506243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.603464 (E_RNA)
where:
Base-Base interactions energy: -236.804
where: short stacking energy: -89.049
Base-Backbone interact. energy: -0.471
local terms energy: -93.328012
where:
bonds (distance) C4'-P energy: -17.999
bonds (distance) P-C4' energy: -18.051
flat angles C4'-P-C4' energy: -14.235
flat angles P-C4'-P energy: -17.969
tors. eta vs tors. theta energy: -25.075
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: 380
Temperature: 1.028571
Total energy: -315.665770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.665770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.813239 (E_RNA)
where:
Base-Base interactions energy: -221.101
where: short stacking energy: -88.989
Base-Backbone interact. energy: -0.049
local terms energy: -94.663831
where:
bonds (distance) C4'-P energy: -21.566
bonds (distance) P-C4' energy: -18.052
flat angles C4'-P-C4' energy: -22.434
flat angles P-C4'-P energy: -14.144
tors. eta vs tors. theta energy: -18.469
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: 6
=====================================
Write number: 380
Temperature: 1.092857
Total energy: -292.564897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.564897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.620734 (E_RNA)
where:
Base-Base interactions energy: -210.483
where: short stacking energy: -78.762
Base-Backbone interact. energy: -0.475
local terms energy: -81.662757
where:
bonds (distance) C4'-P energy: -16.919
bonds (distance) P-C4' energy: -14.761
flat angles C4'-P-C4' energy: -17.960
flat angles P-C4'-P energy: -14.251
tors. eta vs tors. theta energy: -17.772
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: 5, replica: 7
=====================================
Write number: 380
Temperature: 1.157143
Total energy: -295.077091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.077091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.380285 (E_RNA)
where:
Base-Base interactions energy: -206.093
where: short stacking energy: -75.574
Base-Backbone interact. energy: -0.745
local terms energy: -88.542567
where:
bonds (distance) C4'-P energy: -17.886
bonds (distance) P-C4' energy: -18.609
flat angles C4'-P-C4' energy: -19.015
flat angles P-C4'-P energy: -13.192
tors. eta vs tors. theta energy: -19.841
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 380
Temperature: 1.221429
Total energy: -272.550141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.550141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.626968 (E_RNA)
where:
Base-Base interactions energy: -205.381
where: short stacking energy: -67.817
Base-Backbone interact. energy: 0.086
local terms energy: -67.331073
where:
bonds (distance) C4'-P energy: -8.329
bonds (distance) P-C4' energy: -21.658
flat angles C4'-P-C4' energy: -14.309
flat angles P-C4'-P energy: -8.103
tors. eta vs tors. theta energy: -14.932
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: 7, replica: 3
=====================================
Write number: 380
Temperature: 1.285714
Total energy: -280.006525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.006525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.139747 (E_RNA)
where:
Base-Base interactions energy: -201.038
where: short stacking energy: -74.787
Base-Backbone interact. energy: 1.356
local terms energy: -80.457650
where:
bonds (distance) C4'-P energy: -16.988
bonds (distance) P-C4' energy: -16.667
flat angles C4'-P-C4' energy: -15.805
flat angles P-C4'-P energy: -11.166
tors. eta vs tors. theta energy: -19.832
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: 8, replica: 4
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -270.192155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.192155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.328239 (E_RNA)
where:
Base-Base interactions energy: -187.176
where: short stacking energy: -66.187
Base-Backbone interact. energy: -0.781
local terms energy: -82.371458
where:
bonds (distance) C4'-P energy: -13.679
bonds (distance) P-C4' energy: -17.762
flat angles C4'-P-C4' energy: -17.662
flat angles P-C4'-P energy: -13.993
tors. eta vs tors. theta energy: -19.275
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: 1, replica: 8
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -346.303032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.303032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.311447 (E_RNA)
where:
Base-Base interactions energy: -248.530
where: short stacking energy: -103.010
Base-Backbone interact. energy: -0.223
local terms energy: -97.557722
where:
bonds (distance) C4'-P energy: -19.857
bonds (distance) P-C4' energy: -18.960
flat angles C4'-P-C4' energy: -19.525
flat angles P-C4'-P energy: -14.990
tors. eta vs tors. theta energy: -24.225
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: 2
=====================================
Write number: 381
Temperature: 0.964286
Total energy: -318.864702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.864702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.985988 (E_RNA)
where:
Base-Base interactions energy: -225.067
where: short stacking energy: -86.443
Base-Backbone interact. energy: -0.321
local terms energy: -93.598316
where:
bonds (distance) C4'-P energy: -16.888
bonds (distance) P-C4' energy: -21.940
flat angles C4'-P-C4' energy: -18.113
flat angles P-C4'-P energy: -14.572
tors. eta vs tors. theta energy: -22.086
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: 5
=====================================
Write number: 381
Temperature: 1.028571
Total energy: -319.163747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.163747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.376733 (E_RNA)
where:
Base-Base interactions energy: -235.837
where: short stacking energy: -93.452
Base-Backbone interact. energy: 0.987
local terms energy: -84.526301
where:
bonds (distance) C4'-P energy: -16.564
bonds (distance) P-C4' energy: -15.850
flat angles C4'-P-C4' energy: -17.136
flat angles P-C4'-P energy: -8.332
tors. eta vs tors. theta energy: -26.645
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: 4, replica: 7
=====================================
Write number: 381
Temperature: 1.092857
Total energy: -286.362533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.362533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.470401 (E_RNA)
where:
Base-Base interactions energy: -201.869
where: short stacking energy: -74.696
Base-Backbone interact. energy: -0.668
local terms energy: -83.932795
where:
bonds (distance) C4'-P energy: -18.506
bonds (distance) P-C4' energy: -20.989
flat angles C4'-P-C4' energy: -19.431
flat angles P-C4'-P energy: -7.901
tors. eta vs tors. theta energy: -17.106
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: 6
=====================================
Write number: 381
Temperature: 1.157143
Total energy: -274.420036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.420036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.884233 (E_RNA)
where:
Base-Base interactions energy: -196.356
where: short stacking energy: -74.648
Base-Backbone interact. energy: -1.179
local terms energy: -77.349305
where:
bonds (distance) C4'-P energy: -15.691
bonds (distance) P-C4' energy: -14.254
flat angles C4'-P-C4' energy: -13.656
flat angles P-C4'-P energy: -13.621
tors. eta vs tors. theta energy: -20.126
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 381
Temperature: 1.221429
Total energy: -302.474697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.474697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.886141 (E_RNA)
where:
Base-Base interactions energy: -215.649
where: short stacking energy: -86.720
Base-Backbone interact. energy: -1.285
local terms energy: -85.951789
where:
bonds (distance) C4'-P energy: -12.130
bonds (distance) P-C4' energy: -19.126
flat angles C4'-P-C4' energy: -17.462
flat angles P-C4'-P energy: -11.425
tors. eta vs tors. theta energy: -25.809
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: 7, replica: 1
=====================================
Write number: 381
Temperature: 1.285714
Total energy: -274.861728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.861728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.299236 (E_RNA)
where:
Base-Base interactions energy: -193.037
where: short stacking energy: -75.072
Base-Backbone interact. energy: -0.527
local terms energy: -81.735593
where:
bonds (distance) C4'-P energy: -16.815
bonds (distance) P-C4' energy: -16.743
flat angles C4'-P-C4' energy: -16.516
flat angles P-C4'-P energy: -13.296
tors. eta vs tors. theta energy: -18.365
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -282.761555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.761555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.952597 (E_RNA)
where:
Base-Base interactions energy: -196.840
where: short stacking energy: -72.837
Base-Backbone interact. energy: -0.813
local terms energy: -85.300069
where:
bonds (distance) C4'-P energy: -17.873
bonds (distance) P-C4' energy: -17.567
flat angles C4'-P-C4' energy: -15.192
flat angles P-C4'-P energy: -15.741
tors. eta vs tors. theta energy: -18.927
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: 1, replica: 2
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -337.969860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.969860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.973890 (E_RNA)
where:
Base-Base interactions energy: -241.266
where: short stacking energy: -92.267
Base-Backbone interact. energy: -0.635
local terms energy: -96.073168
where:
bonds (distance) C4'-P energy: -17.426
bonds (distance) P-C4' energy: -21.079
flat angles C4'-P-C4' energy: -21.878
flat angles P-C4'-P energy: -12.072
tors. eta vs tors. theta energy: -23.618
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: 8
=====================================
Write number: 382
Temperature: 0.964286
Total energy: -320.921931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.921931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.123417 (E_RNA)
where:
Base-Base interactions energy: -226.863
where: short stacking energy: -94.044
Base-Backbone interact. energy: -0.215
local terms energy: -94.045337
where:
bonds (distance) C4'-P energy: -19.851
bonds (distance) P-C4' energy: -16.137
flat angles C4'-P-C4' energy: -22.487
flat angles P-C4'-P energy: -15.733
tors. eta vs tors. theta energy: -19.836
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: 382
Temperature: 1.028571
Total energy: -323.605209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.605209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.611672 (E_RNA)
where:
Base-Base interactions energy: -232.506
where: short stacking energy: -83.874
Base-Backbone interact. energy: 2.307
local terms energy: -93.412840
where:
bonds (distance) C4'-P energy: -14.243
bonds (distance) P-C4' energy: -16.588
flat angles C4'-P-C4' energy: -21.327
flat angles P-C4'-P energy: -17.968
tors. eta vs tors. theta energy: -23.288
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: 7
=====================================
Write number: 382
Temperature: 1.092857
Total energy: -281.522397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.522397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.809475 (E_RNA)
where:
Base-Base interactions energy: -203.743
where: short stacking energy: -84.273
Base-Backbone interact. energy: -0.736
local terms energy: -77.331102
where:
bonds (distance) C4'-P energy: -17.840
bonds (distance) P-C4' energy: -13.864
flat angles C4'-P-C4' energy: -17.015
flat angles P-C4'-P energy: -11.979
tors. eta vs tors. theta energy: -16.633
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 382
Temperature: 1.157143
Total energy: -307.181996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.181996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.196390 (E_RNA)
where:
Base-Base interactions energy: -215.844
where: short stacking energy: -86.458
Base-Backbone interact. energy: -0.515
local terms energy: -90.837429
where:
bonds (distance) C4'-P energy: -17.521
bonds (distance) P-C4' energy: -18.529
flat angles C4'-P-C4' energy: -18.520
flat angles P-C4'-P energy: -10.455
tors. eta vs tors. theta energy: -25.812
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: 6
=====================================
Write number: 382
Temperature: 1.221429
Total energy: -292.199406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.199406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.381323 (E_RNA)
where:
Base-Base interactions energy: -202.255
where: short stacking energy: -74.015
Base-Backbone interact. energy: -0.429
local terms energy: -89.697424
where:
bonds (distance) C4'-P energy: -20.151
bonds (distance) P-C4' energy: -20.495
flat angles C4'-P-C4' energy: -14.268
flat angles P-C4'-P energy: -14.208
tors. eta vs tors. theta energy: -20.576
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: 7, replica: 4
=====================================
Write number: 382
Temperature: 1.285714
Total energy: -296.825191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.825191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.031026 (E_RNA)
where:
Base-Base interactions energy: -216.275
where: short stacking energy: -86.935
Base-Backbone interact. energy: -0.514
local terms energy: -80.241656
where:
bonds (distance) C4'-P energy: -15.441
bonds (distance) P-C4' energy: -5.775
flat angles C4'-P-C4' energy: -17.650
flat angles P-C4'-P energy: -17.136
tors. eta vs tors. theta energy: -24.240
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: 8, replica: 1
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -283.136443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.136443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.351651 (E_RNA)
where:
Base-Base interactions energy: -197.147
where: short stacking energy: -74.640
Base-Backbone interact. energy: -0.415
local terms energy: -85.789642
where:
bonds (distance) C4'-P energy: -17.555
bonds (distance) P-C4' energy: -16.608
flat angles C4'-P-C4' energy: -15.858
flat angles P-C4'-P energy: -13.705
tors. eta vs tors. theta energy: -22.064
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: 1, replica: 2
=====================================
Write number: 383
Temperature: 0.900000
Total energy: -347.671061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.671061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.703231 (E_RNA)
where:
Base-Base interactions energy: -244.976
where: short stacking energy: -97.157
Base-Backbone interact. energy: -0.894
local terms energy: -101.833463
where:
bonds (distance) C4'-P energy: -18.634
bonds (distance) P-C4' energy: -21.968
flat angles C4'-P-C4' energy: -19.941
flat angles P-C4'-P energy: -15.234
tors. eta vs tors. theta energy: -26.056
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: 383
Temperature: 0.964286
Total energy: -340.214347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.214347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.275533 (E_RNA)
where:
Base-Base interactions energy: -245.824
where: short stacking energy: -90.685
Base-Backbone interact. energy: 0.107
local terms energy: -94.558251
where:
bonds (distance) C4'-P energy: -22.155
bonds (distance) P-C4' energy: -17.060
flat angles C4'-P-C4' energy: -18.248
flat angles P-C4'-P energy: -13.296
tors. eta vs tors. theta energy: -23.800
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: 383
Temperature: 1.028571
Total energy: -319.168804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.168804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.214387 (E_RNA)
where:
Base-Base interactions energy: -242.355
where: short stacking energy: -94.862
Base-Backbone interact. energy: 0.871
local terms energy: -77.729882
where:
bonds (distance) C4'-P energy: -11.427
bonds (distance) P-C4' energy: -13.768
flat angles C4'-P-C4' energy: -17.500
flat angles P-C4'-P energy: -10.905
tors. eta vs tors. theta energy: -24.130
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 383
Temperature: 1.092857
Total energy: -291.319096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.319096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.577286 (E_RNA)
where:
Base-Base interactions energy: -209.960
where: short stacking energy: -75.131
Base-Backbone interact. energy: 0.855
local terms energy: -82.471306
where:
bonds (distance) C4'-P energy: -19.860
bonds (distance) P-C4' energy: -17.452
flat angles C4'-P-C4' energy: -15.425
flat angles P-C4'-P energy: -9.129
tors. eta vs tors. theta energy: -20.605
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: 5, replica: 7
=====================================
Write number: 383
Temperature: 1.157143
Total energy: -292.082119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.082119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.383951 (E_RNA)
where:
Base-Base interactions energy: -208.968
where: short stacking energy: -76.803
Base-Backbone interact. energy: -0.574
local terms energy: -82.841577
where:
bonds (distance) C4'-P energy: -14.662
bonds (distance) P-C4' energy: -19.900
flat angles C4'-P-C4' energy: -18.872
flat angles P-C4'-P energy: -13.420
tors. eta vs tors. theta energy: -15.988
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: 6, replica: 4
=====================================
Write number: 383
Temperature: 1.221429
Total energy: -304.212794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.212794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.305774 (E_RNA)
where:
Base-Base interactions energy: -225.239
where: short stacking energy: -90.226
Base-Backbone interact. energy: -0.578
local terms energy: -78.488476
where:
bonds (distance) C4'-P energy: -10.500
bonds (distance) P-C4' energy: -15.603
flat angles C4'-P-C4' energy: -16.429
flat angles P-C4'-P energy: -12.000
tors. eta vs tors. theta energy: -23.956
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: 6
=====================================
Write number: 383
Temperature: 1.285714
Total energy: -301.002064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.002064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.399304 (E_RNA)
where:
Base-Base interactions energy: -214.655
where: short stacking energy: -85.555
Base-Backbone interact. energy: -0.214
local terms energy: -86.530718
where:
bonds (distance) C4'-P energy: -13.226
bonds (distance) P-C4' energy: -19.133
flat angles C4'-P-C4' energy: -19.138
flat angles P-C4'-P energy: -12.911
tors. eta vs tors. theta energy: -22.123
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -285.134862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.134862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.520231 (E_RNA)
where:
Base-Base interactions energy: -209.343
where: short stacking energy: -77.077
Base-Backbone interact. energy: -0.493
local terms energy: -75.684575
where:
bonds (distance) C4'-P energy: -9.855
bonds (distance) P-C4' energy: -15.802
flat angles C4'-P-C4' energy: -17.686
flat angles P-C4'-P energy: -12.292
tors. eta vs tors. theta energy: -20.049
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: 1, replica: 2
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -336.584014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.584014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.664307 (E_RNA)
where:
Base-Base interactions energy: -236.238
where: short stacking energy: -93.060
Base-Backbone interact. energy: -0.533
local terms energy: -99.893340
where:
bonds (distance) C4'-P energy: -18.790
bonds (distance) P-C4' energy: -18.215
flat angles C4'-P-C4' energy: -22.206
flat angles P-C4'-P energy: -15.223
tors. eta vs tors. theta energy: -25.459
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: 5
=====================================
Write number: 384
Temperature: 0.964286
Total energy: -322.984253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.984253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.062548 (E_RNA)
where:
Base-Base interactions energy: -224.356
where: short stacking energy: -86.879
Base-Backbone interact. energy: -0.653
local terms energy: -98.053026
where:
bonds (distance) C4'-P energy: -17.945
bonds (distance) P-C4' energy: -22.529
flat angles C4'-P-C4' energy: -20.442
flat angles P-C4'-P energy: -16.997
tors. eta vs tors. theta energy: -20.142
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: 8
=====================================
Write number: 384
Temperature: 1.028571
Total energy: -325.192870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.192870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.252424 (E_RNA)
where:
Base-Base interactions energy: -235.534
where: short stacking energy: -91.597
Base-Backbone interact. energy: -0.684
local terms energy: -89.034704
where:
bonds (distance) C4'-P energy: -19.159
bonds (distance) P-C4' energy: -18.042
flat angles C4'-P-C4' energy: -17.881
flat angles P-C4'-P energy: -11.358
tors. eta vs tors. theta energy: -22.594
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: 3
=====================================
Write number: 384
Temperature: 1.092857
Total energy: -288.685237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.685237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.838021 (E_RNA)
where:
Base-Base interactions energy: -212.764
where: short stacking energy: -85.866
Base-Backbone interact. energy: -0.316
local terms energy: -75.757315
where:
bonds (distance) C4'-P energy: -15.377
bonds (distance) P-C4' energy: -12.315
flat angles C4'-P-C4' energy: -15.812
flat angles P-C4'-P energy: -9.514
tors. eta vs tors. theta energy: -22.741
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: 4
=====================================
Write number: 384
Temperature: 1.157143
Total energy: -305.027231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.027231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.090058 (E_RNA)
where:
Base-Base interactions energy: -222.719
where: short stacking energy: -83.853
Base-Backbone interact. energy: -0.471
local terms energy: -81.900906
where:
bonds (distance) C4'-P energy: -12.269
bonds (distance) P-C4' energy: -18.796
flat angles C4'-P-C4' energy: -19.758
flat angles P-C4'-P energy: -10.221
tors. eta vs tors. theta energy: -20.858
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: 384
Temperature: 1.221429
Total energy: -284.208466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.208466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.439206 (E_RNA)
where:
Base-Base interactions energy: -207.135
where: short stacking energy: -80.935
Base-Backbone interact. energy: -0.503
local terms energy: -76.801577
where:
bonds (distance) C4'-P energy: -15.485
bonds (distance) P-C4' energy: -14.444
flat angles C4'-P-C4' energy: -15.339
flat angles P-C4'-P energy: -8.193
tors. eta vs tors. theta energy: -23.341
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: 7, replica: 1
=====================================
Write number: 384
Temperature: 1.285714
Total energy: -275.594714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.594714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.057638 (E_RNA)
where:
Base-Base interactions energy: -195.357
where: short stacking energy: -76.785
Base-Backbone interact. energy: -0.328
local terms energy: -80.372849
where:
bonds (distance) C4'-P energy: -14.234
bonds (distance) P-C4' energy: -18.386
flat angles C4'-P-C4' energy: -16.287
flat angles P-C4'-P energy: -8.705
tors. eta vs tors. theta energy: -22.760
Dist. restrs. and SS energy: 0.463 (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: 6
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -286.978010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.978010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.145433 (E_RNA)
where:
Base-Base interactions energy: -209.226
where: short stacking energy: -76.466
Base-Backbone interact. energy: -0.513
local terms energy: -77.406697
where:
bonds (distance) C4'-P energy: -19.465
bonds (distance) P-C4' energy: -12.148
flat angles C4'-P-C4' energy: -18.506
flat angles P-C4'-P energy: -8.472
tors. eta vs tors. theta energy: -18.817
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: 1, replica: 2
=====================================
Write number: 385
Temperature: 0.900000
Total energy: -329.478482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.478482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.534989 (E_RNA)
where:
Base-Base interactions energy: -236.447
where: short stacking energy: -96.591
Base-Backbone interact. energy: -0.452
local terms energy: -92.635048
where:
bonds (distance) C4'-P energy: -13.302
bonds (distance) P-C4' energy: -22.398
flat angles C4'-P-C4' energy: -21.333
flat angles P-C4'-P energy: -13.300
tors. eta vs tors. theta energy: -22.302
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: 385
Temperature: 0.964286
Total energy: -330.278975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.278975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.560585 (E_RNA)
where:
Base-Base interactions energy: -248.401
where: short stacking energy: -96.302
Base-Backbone interact. energy: 4.084
local terms energy: -86.242883
where:
bonds (distance) C4'-P energy: -14.095
bonds (distance) P-C4' energy: -14.589
flat angles C4'-P-C4' energy: -17.328
flat angles P-C4'-P energy: -17.288
tors. eta vs tors. theta energy: -22.944
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 385
Temperature: 1.028571
Total energy: -335.181700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.181700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.301229 (E_RNA)
where:
Base-Base interactions energy: -244.694
where: short stacking energy: -98.521
Base-Backbone interact. energy: -1.108
local terms energy: -89.499064
where:
bonds (distance) C4'-P energy: -19.740
bonds (distance) P-C4' energy: -12.931
flat angles C4'-P-C4' energy: -19.267
flat angles P-C4'-P energy: -15.760
tors. eta vs tors. theta energy: -21.800
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: 385
Temperature: 1.092857
Total energy: -323.127785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.127785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.247364 (E_RNA)
where:
Base-Base interactions energy: -226.801
where: short stacking energy: -93.033
Base-Backbone interact. energy: -0.745
local terms energy: -95.701268
where:
bonds (distance) C4'-P energy: -17.409
bonds (distance) P-C4' energy: -17.488
flat angles C4'-P-C4' energy: -22.506
flat angles P-C4'-P energy: -13.898
tors. eta vs tors. theta energy: -24.400
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: 3
=====================================
Write number: 385
Temperature: 1.157143
Total energy: -292.323351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.323351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.356423 (E_RNA)
where:
Base-Base interactions energy: -210.071
where: short stacking energy: -72.912
Base-Backbone interact. energy: -1.536
local terms energy: -80.749120
where:
bonds (distance) C4'-P energy: -15.025
bonds (distance) P-C4' energy: -16.989
flat angles C4'-P-C4' energy: -17.270
flat angles P-C4'-P energy: -12.625
tors. eta vs tors. theta energy: -18.841
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: 1
=====================================
Write number: 385
Temperature: 1.221429
Total energy: -292.721139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.721139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.948440 (E_RNA)
where:
Base-Base interactions energy: -200.558
where: short stacking energy: -86.157
Base-Backbone interact. energy: -0.631
local terms energy: -91.759881
where:
bonds (distance) C4'-P energy: -17.737
bonds (distance) P-C4' energy: -17.850
flat angles C4'-P-C4' energy: -19.171
flat angles P-C4'-P energy: -15.131
tors. eta vs tors. theta energy: -21.871
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: 7, replica: 7
=====================================
Write number: 385
Temperature: 1.285714
Total energy: -278.955497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.955497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.109833 (E_RNA)
where:
Base-Base interactions energy: -195.096
where: short stacking energy: -71.135
Base-Backbone interact. energy: -0.826
local terms energy: -83.188639
where:
bonds (distance) C4'-P energy: -17.100
bonds (distance) P-C4' energy: -15.727
flat angles C4'-P-C4' energy: -17.380
flat angles P-C4'-P energy: -15.176
tors. eta vs tors. theta energy: -17.805
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: 6
=====================================
Write number: 385
Temperature: 1.350000
Total energy: -261.388453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.388453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.536395 (E_RNA)
where:
Base-Base interactions energy: -180.876
where: short stacking energy: -73.042
Base-Backbone interact. energy: -1.959
local terms energy: -78.700614
where:
bonds (distance) C4'-P energy: -16.771
bonds (distance) P-C4' energy: -15.988
flat angles C4'-P-C4' energy: -12.992
flat angles P-C4'-P energy: -15.772
tors. eta vs tors. theta energy: -17.177
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: 8
=====================================
Write number: 386
Temperature: 0.900000
Total energy: -348.330662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.330662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.469869 (E_RNA)
where:
Base-Base interactions energy: -247.181
where: short stacking energy: -103.098
Base-Backbone interact. energy: -0.471
local terms energy: -100.817184
where:
bonds (distance) C4'-P energy: -19.540
bonds (distance) P-C4' energy: -17.738
flat angles C4'-P-C4' energy: -23.590
flat angles P-C4'-P energy: -17.008
tors. eta vs tors. theta energy: -22.942
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: 2
=====================================
Write number: 386
Temperature: 0.964286
Total energy: -327.181683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.181683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.393829 (E_RNA)
where:
Base-Base interactions energy: -240.292
where: short stacking energy: -99.010
Base-Backbone interact. energy: -1.203
local terms energy: -85.899340
where:
bonds (distance) C4'-P energy: -9.970
bonds (distance) P-C4' energy: -19.621
flat angles C4'-P-C4' energy: -16.577
flat angles P-C4'-P energy: -17.552
tors. eta vs tors. theta energy: -22.179
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 386
Temperature: 1.028571
Total energy: -315.191586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.191586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.329968 (E_RNA)
where:
Base-Base interactions energy: -226.697
where: short stacking energy: -100.600
Base-Backbone interact. energy: -0.946
local terms energy: -87.686837
where:
bonds (distance) C4'-P energy: -16.730
bonds (distance) P-C4' energy: -18.146
flat angles C4'-P-C4' energy: -18.895
flat angles P-C4'-P energy: -9.315
tors. eta vs tors. theta energy: -24.601
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: 5
=====================================
Write number: 386
Temperature: 1.092857
Total energy: -322.054222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.054222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.227648 (E_RNA)
where:
Base-Base interactions energy: -242.402
where: short stacking energy: -86.135
Base-Backbone interact. energy: -0.466
local terms energy: -79.360270
where:
bonds (distance) C4'-P energy: -11.752
bonds (distance) P-C4' energy: -17.987
flat angles C4'-P-C4' energy: -21.301
flat angles P-C4'-P energy: -9.181
tors. eta vs tors. theta energy: -19.139
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 386
Temperature: 1.157143
Total energy: -290.861799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.861799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.861799 (E_RNA)
where:
Base-Base interactions energy: -213.443
where: short stacking energy: -74.419
Base-Backbone interact. energy: 1.608
local terms energy: -79.026972
where:
bonds (distance) C4'-P energy: -12.445
bonds (distance) P-C4' energy: -17.705
flat angles C4'-P-C4' energy: -18.754
flat angles P-C4'-P energy: -9.769
tors. eta vs tors. theta energy: -20.353
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: 386
Temperature: 1.221429
Total energy: -308.898486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.898486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.964205 (E_RNA)
where:
Base-Base interactions energy: -218.208
where: short stacking energy: -81.476
Base-Backbone interact. energy: -0.355
local terms energy: -90.401761
where:
bonds (distance) C4'-P energy: -17.326
bonds (distance) P-C4' energy: -20.096
flat angles C4'-P-C4' energy: -19.722
flat angles P-C4'-P energy: -13.024
tors. eta vs tors. theta energy: -20.233
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: 7
=====================================
Write number: 386
Temperature: 1.285714
Total energy: -282.491693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.491693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.559247 (E_RNA)
where:
Base-Base interactions energy: -192.507
where: short stacking energy: -85.072
Base-Backbone interact. energy: -0.430
local terms energy: -89.621634
where:
bonds (distance) C4'-P energy: -21.799
bonds (distance) P-C4' energy: -16.967
flat angles C4'-P-C4' energy: -22.813
flat angles P-C4'-P energy: -12.869
tors. eta vs tors. theta energy: -15.173
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: 8, replica: 6
=====================================
Write number: 386
Temperature: 1.350000
Total energy: -266.409738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.409738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.549734 (E_RNA)
where:
Base-Base interactions energy: -197.995
where: short stacking energy: -72.282
Base-Backbone interact. energy: 0.156
local terms energy: -68.710222
where:
bonds (distance) C4'-P energy: -13.717
bonds (distance) P-C4' energy: -12.142
flat angles C4'-P-C4' energy: -17.823
flat angles P-C4'-P energy: -10.139
tors. eta vs tors. theta energy: -14.890
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: 1, replica: 8
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -332.619710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.619710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.773358 (E_RNA)
where:
Base-Base interactions energy: -234.904
where: short stacking energy: -87.477
Base-Backbone interact. energy: -0.315
local terms energy: -97.554510
where:
bonds (distance) C4'-P energy: -19.176
bonds (distance) P-C4' energy: -21.805
flat angles C4'-P-C4' energy: -18.358
flat angles P-C4'-P energy: -16.340
tors. eta vs tors. theta energy: -21.875
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 387
Temperature: 0.964286
Total energy: -318.878953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.878953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.128110 (E_RNA)
where:
Base-Base interactions energy: -236.914
where: short stacking energy: -94.671
Base-Backbone interact. energy: 1.532
local terms energy: -83.746473
where:
bonds (distance) C4'-P energy: -10.873
bonds (distance) P-C4' energy: -14.622
flat angles C4'-P-C4' energy: -18.355
flat angles P-C4'-P energy: -15.482
tors. eta vs tors. theta energy: -24.415
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 387
Temperature: 1.028571
Total energy: -313.353548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.353548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.435102 (E_RNA)
where:
Base-Base interactions energy: -222.355
where: short stacking energy: -96.599
Base-Backbone interact. energy: -0.469
local terms energy: -90.611676
where:
bonds (distance) C4'-P energy: -18.647
bonds (distance) P-C4' energy: -18.989
flat angles C4'-P-C4' energy: -18.948
flat angles P-C4'-P energy: -13.303
tors. eta vs tors. theta energy: -20.725
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: 387
Temperature: 1.092857
Total energy: -300.118101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.118101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.456810 (E_RNA)
where:
Base-Base interactions energy: -214.665
where: short stacking energy: -79.907
Base-Backbone interact. energy: -0.458
local terms energy: -85.334280
where:
bonds (distance) C4'-P energy: -17.730
bonds (distance) P-C4' energy: -19.502
flat angles C4'-P-C4' energy: -12.961
flat angles P-C4'-P energy: -16.369
tors. eta vs tors. theta energy: -18.771
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: 5, replica: 5
=====================================
Write number: 387
Temperature: 1.157143
Total energy: -312.734110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.734110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.103923 (E_RNA)
where:
Base-Base interactions energy: -224.437
where: short stacking energy: -78.105
Base-Backbone interact. energy: -0.336
local terms energy: -88.331106
where:
bonds (distance) C4'-P energy: -12.636
bonds (distance) P-C4' energy: -23.029
flat angles C4'-P-C4' energy: -20.400
flat angles P-C4'-P energy: -13.957
tors. eta vs tors. theta energy: -18.309
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: 3
=====================================
Write number: 387
Temperature: 1.221429
Total energy: -291.611131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.611131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.912411 (E_RNA)
where:
Base-Base interactions energy: -207.518
where: short stacking energy: -76.025
Base-Backbone interact. energy: -0.495
local terms energy: -83.899142
where:
bonds (distance) C4'-P energy: -12.993
bonds (distance) P-C4' energy: -21.042
flat angles C4'-P-C4' energy: -18.537
flat angles P-C4'-P energy: -12.022
tors. eta vs tors. theta energy: -19.305
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: 7
=====================================
Write number: 387
Temperature: 1.285714
Total energy: -285.337148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.337148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.718307 (E_RNA)
where:
Base-Base interactions energy: -206.160
where: short stacking energy: -79.951
Base-Backbone interact. energy: -0.391
local terms energy: -79.167862
where:
bonds (distance) C4'-P energy: -14.789
bonds (distance) P-C4' energy: -18.526
flat angles C4'-P-C4' energy: -16.749
flat angles P-C4'-P energy: -13.322
tors. eta vs tors. theta energy: -15.782
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: 8, replica: 6
=====================================
Write number: 387
Temperature: 1.350000
Total energy: -247.048176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.048176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.212006 (E_RNA)
where:
Base-Base interactions energy: -181.326
where: short stacking energy: -65.469
Base-Backbone interact. energy: -0.497
local terms energy: -65.389175
where:
bonds (distance) C4'-P energy: -15.120
bonds (distance) P-C4' energy: -10.750
flat angles C4'-P-C4' energy: -18.165
flat angles P-C4'-P energy: -8.065
tors. eta vs tors. theta energy: -13.289
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: 1, replica: 4
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -338.399408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.399408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.455648 (E_RNA)
where:
Base-Base interactions energy: -240.486
where: short stacking energy: -95.817
Base-Backbone interact. energy: -0.404
local terms energy: -97.566010
where:
bonds (distance) C4'-P energy: -16.900
bonds (distance) P-C4' energy: -18.269
flat angles C4'-P-C4' energy: -20.432
flat angles P-C4'-P energy: -16.687
tors. eta vs tors. theta energy: -25.279
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: 388
Temperature: 0.964286
Total energy: -326.978983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.978983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.014239 (E_RNA)
where:
Base-Base interactions energy: -235.551
where: short stacking energy: -93.413
Base-Backbone interact. energy: -0.631
local terms energy: -90.831873
where:
bonds (distance) C4'-P energy: -16.871
bonds (distance) P-C4' energy: -21.256
flat angles C4'-P-C4' energy: -19.036
flat angles P-C4'-P energy: -12.756
tors. eta vs tors. theta energy: -20.913
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: 2
=====================================
Write number: 388
Temperature: 1.028571
Total energy: -317.705920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.705920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.759922 (E_RNA)
where:
Base-Base interactions energy: -227.775
where: short stacking energy: -90.866
Base-Backbone interact. energy: -0.696
local terms energy: -89.289073
where:
bonds (distance) C4'-P energy: -19.396
bonds (distance) P-C4' energy: -15.295
flat angles C4'-P-C4' energy: -16.699
flat angles P-C4'-P energy: -15.151
tors. eta vs tors. theta energy: -22.747
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: 1
=====================================
Write number: 388
Temperature: 1.092857
Total energy: -299.184655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.184655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.284510 (E_RNA)
where:
Base-Base interactions energy: -219.167
where: short stacking energy: -82.153
Base-Backbone interact. energy: -0.044
local terms energy: -80.074089
where:
bonds (distance) C4'-P energy: -16.442
bonds (distance) P-C4' energy: -14.774
flat angles C4'-P-C4' energy: -17.690
flat angles P-C4'-P energy: -13.886
tors. eta vs tors. theta energy: -17.282
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 388
Temperature: 1.157143
Total energy: -292.094346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.094346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.293637 (E_RNA)
where:
Base-Base interactions energy: -208.684
where: short stacking energy: -82.846
Base-Backbone interact. energy: -0.783
local terms energy: -82.826253
where:
bonds (distance) C4'-P energy: -18.134
bonds (distance) P-C4' energy: -13.721
flat angles C4'-P-C4' energy: -15.012
flat angles P-C4'-P energy: -15.204
tors. eta vs tors. theta energy: -20.755
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: 5
=====================================
Write number: 388
Temperature: 1.221429
Total energy: -311.624862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.624862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.966991 (E_RNA)
where:
Base-Base interactions energy: -230.817
where: short stacking energy: -81.005
Base-Backbone interact. energy: -0.762
local terms energy: -80.387209
where:
bonds (distance) C4'-P energy: -16.577
bonds (distance) P-C4' energy: -16.560
flat angles C4'-P-C4' energy: -17.304
flat angles P-C4'-P energy: -11.408
tors. eta vs tors. theta energy: -18.538
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 388
Temperature: 1.285714
Total energy: -278.149567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.149567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.233254 (E_RNA)
where:
Base-Base interactions energy: -200.003
where: short stacking energy: -71.308
Base-Backbone interact. energy: -0.340
local terms energy: -77.890248
where:
bonds (distance) C4'-P energy: -18.784
bonds (distance) P-C4' energy: -14.577
flat angles C4'-P-C4' energy: -18.359
flat angles P-C4'-P energy: -11.370
tors. eta vs tors. theta energy: -14.799
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: 7
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -273.995704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.995704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.318684 (E_RNA)
where:
Base-Base interactions energy: -195.283
where: short stacking energy: -73.544
Base-Backbone interact. energy: -0.456
local terms energy: -78.580045
where:
bonds (distance) C4'-P energy: -16.884
bonds (distance) P-C4' energy: -18.042
flat angles C4'-P-C4' energy: -14.922
flat angles P-C4'-P energy: -10.835
tors. eta vs tors. theta energy: -17.898
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: 1, replica: 4
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -334.829985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.829985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.876632 (E_RNA)
where:
Base-Base interactions energy: -237.087
where: short stacking energy: -90.550
Base-Backbone interact. energy: 0.381
local terms energy: -98.170455
where:
bonds (distance) C4'-P energy: -19.447
bonds (distance) P-C4' energy: -18.026
flat angles C4'-P-C4' energy: -19.195
flat angles P-C4'-P energy: -16.042
tors. eta vs tors. theta energy: -25.460
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: 389
Temperature: 0.964286
Total energy: -341.865964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.865964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.975662 (E_RNA)
where:
Base-Base interactions energy: -247.920
where: short stacking energy: -97.427
Base-Backbone interact. energy: 0.156
local terms energy: -94.211280
where:
bonds (distance) C4'-P energy: -20.279
bonds (distance) P-C4' energy: -17.848
flat angles C4'-P-C4' energy: -21.813
flat angles P-C4'-P energy: -12.510
tors. eta vs tors. theta energy: -21.762
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: 2
=====================================
Write number: 389
Temperature: 1.028571
Total energy: -313.320380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.320380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.351666 (E_RNA)
where:
Base-Base interactions energy: -221.926
where: short stacking energy: -90.307
Base-Backbone interact. energy: -0.276
local terms energy: -91.149885
where:
bonds (distance) C4'-P energy: -16.468
bonds (distance) P-C4' energy: -13.661
flat angles C4'-P-C4' energy: -22.379
flat angles P-C4'-P energy: -15.338
tors. eta vs tors. theta energy: -23.304
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: 3
=====================================
Write number: 389
Temperature: 1.092857
Total energy: -301.338059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.338059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.461099 (E_RNA)
where:
Base-Base interactions energy: -213.796
where: short stacking energy: -89.472
Base-Backbone interact. energy: -1.472
local terms energy: -86.193951
where:
bonds (distance) C4'-P energy: -14.513
bonds (distance) P-C4' energy: -17.881
flat angles C4'-P-C4' energy: -20.050
flat angles P-C4'-P energy: -15.093
tors. eta vs tors. theta energy: -18.659
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: 389
Temperature: 1.157143
Total energy: -279.184521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.184521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.375915 (E_RNA)
where:
Base-Base interactions energy: -208.377
where: short stacking energy: -81.532
Base-Backbone interact. energy: -0.506
local terms energy: -70.492209
where:
bonds (distance) C4'-P energy: -17.008
bonds (distance) P-C4' energy: -14.372
flat angles C4'-P-C4' energy: -16.635
flat angles P-C4'-P energy: -5.894
tors. eta vs tors. theta energy: -16.583
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 389
Temperature: 1.221429
Total energy: -288.916314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.916314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.108585 (E_RNA)
where:
Base-Base interactions energy: -210.478
where: short stacking energy: -81.618
Base-Backbone interact. energy: -0.657
local terms energy: -77.973211
where:
bonds (distance) C4'-P energy: -12.598
bonds (distance) P-C4' energy: -15.829
flat angles C4'-P-C4' energy: -20.272
flat angles P-C4'-P energy: -8.789
tors. eta vs tors. theta energy: -20.485
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: 7, replica: 6
=====================================
Write number: 389
Temperature: 1.285714
Total energy: -258.755933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.755933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.870236 (E_RNA)
where:
Base-Base interactions energy: -195.945
where: short stacking energy: -74.117
Base-Backbone interact. energy: 5.256
local terms energy: -68.181776
where:
bonds (distance) C4'-P energy: -7.774
bonds (distance) P-C4' energy: -17.501
flat angles C4'-P-C4' energy: -16.643
flat angles P-C4'-P energy: -9.631
tors. eta vs tors. theta energy: -16.633
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: 7
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -271.124154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.124154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.506873 (E_RNA)
where:
Base-Base interactions energy: -200.733
where: short stacking energy: -73.460
Base-Backbone interact. energy: -0.910
local terms energy: -69.863995
where:
bonds (distance) C4'-P energy: -16.679
bonds (distance) P-C4' energy: -12.003
flat angles C4'-P-C4' energy: -14.816
flat angles P-C4'-P energy: -9.035
tors. eta vs tors. theta energy: -17.332
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: 1, replica: 8
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -348.724747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.724747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.896474 (E_RNA)
where:
Base-Base interactions energy: -252.475
where: short stacking energy: -99.932
Base-Backbone interact. energy: 0.653
local terms energy: -97.073943
where:
bonds (distance) C4'-P energy: -19.349
bonds (distance) P-C4' energy: -20.130
flat angles C4'-P-C4' energy: -19.182
flat angles P-C4'-P energy: -14.849
tors. eta vs tors. theta energy: -23.565
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: 2, replica: 4
=====================================
Write number: 390
Temperature: 0.964286
Total energy: -321.115898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.115898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.284559 (E_RNA)
where:
Base-Base interactions energy: -231.534
where: short stacking energy: -94.888
Base-Backbone interact. energy: -0.214
local terms energy: -89.536585
where:
bonds (distance) C4'-P energy: -13.037
bonds (distance) P-C4' energy: -15.659
flat angles C4'-P-C4' energy: -20.926
flat angles P-C4'-P energy: -16.310
tors. eta vs tors. theta energy: -23.605
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: 3
=====================================
Write number: 390
Temperature: 1.028571
Total energy: -322.707099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.707099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.948161 (E_RNA)
where:
Base-Base interactions energy: -229.071
where: short stacking energy: -89.872
Base-Backbone interact. energy: -0.737
local terms energy: -93.139802
where:
bonds (distance) C4'-P energy: -16.548
bonds (distance) P-C4' energy: -17.940
flat angles C4'-P-C4' energy: -19.264
flat angles P-C4'-P energy: -15.091
tors. eta vs tors. theta energy: -24.297
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: 390
Temperature: 1.092857
Total energy: -310.247439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.247439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.454108 (E_RNA)
where:
Base-Base interactions energy: -219.961
where: short stacking energy: -86.359
Base-Backbone interact. energy: -0.344
local terms energy: -90.149496
where:
bonds (distance) C4'-P energy: -18.255
bonds (distance) P-C4' energy: -19.604
flat angles C4'-P-C4' energy: -17.612
flat angles P-C4'-P energy: -13.751
tors. eta vs tors. theta energy: -20.927
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: 1
=====================================
Write number: 390
Temperature: 1.157143
Total energy: -282.375392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.375392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.487283 (E_RNA)
where:
Base-Base interactions energy: -204.903
where: short stacking energy: -71.944
Base-Backbone interact. energy: -0.725
local terms energy: -76.860131
where:
bonds (distance) C4'-P energy: -16.130
bonds (distance) P-C4' energy: -16.321
flat angles C4'-P-C4' energy: -17.634
flat angles P-C4'-P energy: -11.265
tors. eta vs tors. theta energy: -15.510
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: 5
=====================================
Write number: 390
Temperature: 1.221429
Total energy: -263.635516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.635516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.739486 (E_RNA)
where:
Base-Base interactions energy: -198.596
where: short stacking energy: -69.382
Base-Backbone interact. energy: -0.146
local terms energy: -64.997838
where:
bonds (distance) C4'-P energy: -18.214
bonds (distance) P-C4' energy: -14.452
flat angles C4'-P-C4' energy: -13.880
flat angles P-C4'-P energy: -9.465
tors. eta vs tors. theta energy: -8.987
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: 7
=====================================
Write number: 390
Temperature: 1.285714
Total energy: -280.946724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.946724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.954577 (E_RNA)
where:
Base-Base interactions energy: -203.245
where: short stacking energy: -68.079
Base-Backbone interact. energy: -0.458
local terms energy: -77.251778
where:
bonds (distance) C4'-P energy: -18.483
bonds (distance) P-C4' energy: -18.048
flat angles C4'-P-C4' energy: -15.285
flat angles P-C4'-P energy: -9.107
tors. eta vs tors. theta energy: -16.329
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: 6
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -261.092655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.092655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.291772 (E_RNA)
where:
Base-Base interactions energy: -182.421
where: short stacking energy: -59.576
Base-Backbone interact. energy: -0.347
local terms energy: -78.524582
where:
bonds (distance) C4'-P energy: -19.706
bonds (distance) P-C4' energy: -20.641
flat angles C4'-P-C4' energy: -13.653
flat angles P-C4'-P energy: -9.504
tors. eta vs tors. theta energy: -15.020
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: 1, replica: 8
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -343.781316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.781316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.877608 (E_RNA)
where:
Base-Base interactions energy: -248.793
where: short stacking energy: -96.294
Base-Backbone interact. energy: -0.495
local terms energy: -94.589782
where:
bonds (distance) C4'-P energy: -19.322
bonds (distance) P-C4' energy: -19.480
flat angles C4'-P-C4' energy: -19.102
flat angles P-C4'-P energy: -13.698
tors. eta vs tors. theta energy: -22.988
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 391
Temperature: 0.964286
Total energy: -338.345148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.345148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.516910 (E_RNA)
where:
Base-Base interactions energy: -236.470
where: short stacking energy: -97.706
Base-Backbone interact. energy: -0.375
local terms energy: -101.672341
where:
bonds (distance) C4'-P energy: -18.490
bonds (distance) P-C4' energy: -17.153
flat angles C4'-P-C4' energy: -22.776
flat angles P-C4'-P energy: -16.253
tors. eta vs tors. theta energy: -27.000
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: 4
=====================================
Write number: 391
Temperature: 1.028571
Total energy: -304.502103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.502103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.502103 (E_RNA)
where:
Base-Base interactions energy: -218.315
where: short stacking energy: -82.806
Base-Backbone interact. energy: 2.025
local terms energy: -88.212738
where:
bonds (distance) C4'-P energy: -16.416
bonds (distance) P-C4' energy: -16.545
flat angles C4'-P-C4' energy: -17.393
flat angles P-C4'-P energy: -16.070
tors. eta vs tors. theta energy: -21.788
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: 2
=====================================
Write number: 391
Temperature: 1.092857
Total energy: -324.202006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.202006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.202006 (E_RNA)
where:
Base-Base interactions energy: -231.792
where: short stacking energy: -86.208
Base-Backbone interact. energy: -0.340
local terms energy: -92.069839
where:
bonds (distance) C4'-P energy: -17.938
bonds (distance) P-C4' energy: -18.651
flat angles C4'-P-C4' energy: -17.218
flat angles P-C4'-P energy: -13.913
tors. eta vs tors. theta energy: -24.350
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: 391
Temperature: 1.157143
Total energy: -285.639594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.639594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.788919 (E_RNA)
where:
Base-Base interactions energy: -204.716
where: short stacking energy: -83.677
Base-Backbone interact. energy: -0.402
local terms energy: -80.670306
where:
bonds (distance) C4'-P energy: -12.133
bonds (distance) P-C4' energy: -18.073
flat angles C4'-P-C4' energy: -16.737
flat angles P-C4'-P energy: -14.424
tors. eta vs tors. theta energy: -19.304
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: 6, replica: 7
=====================================
Write number: 391
Temperature: 1.221429
Total energy: -286.288458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.288458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.406303 (E_RNA)
where:
Base-Base interactions energy: -213.986
where: short stacking energy: -78.092
Base-Backbone interact. energy: -0.374
local terms energy: -72.045768
where:
bonds (distance) C4'-P energy: -9.255
bonds (distance) P-C4' energy: -14.669
flat angles C4'-P-C4' energy: -15.286
flat angles P-C4'-P energy: -11.801
tors. eta vs tors. theta energy: -21.034
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: 5
=====================================
Write number: 391
Temperature: 1.285714
Total energy: -271.242680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.242680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.488029 (E_RNA)
where:
Base-Base interactions energy: -192.285
where: short stacking energy: -69.258
Base-Backbone interact. energy: -0.489
local terms energy: -78.714521
where:
bonds (distance) C4'-P energy: -15.872
bonds (distance) P-C4' energy: -18.872
flat angles C4'-P-C4' energy: -17.759
flat angles P-C4'-P energy: -15.008
tors. eta vs tors. theta energy: -11.204
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: 6
=====================================
Write number: 391
Temperature: 1.350000
Total energy: -247.698360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.698360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.793348 (E_RNA)
where:
Base-Base interactions energy: -178.317
where: short stacking energy: -69.830
Base-Backbone interact. energy: 1.711
local terms energy: -75.188082
where:
bonds (distance) C4'-P energy: -16.864
bonds (distance) P-C4' energy: -15.387
flat angles C4'-P-C4' energy: -14.432
flat angles P-C4'-P energy: -13.866
tors. eta vs tors. theta energy: -14.639
Dist. restrs. and SS energy: 4.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 392
Temperature: 0.900000
Total energy: -336.383772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.383772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.599499 (E_RNA)
where:
Base-Base interactions energy: -231.814
where: short stacking energy: -92.808
Base-Backbone interact. energy: -0.527
local terms energy: -104.259049
where:
bonds (distance) C4'-P energy: -21.198
bonds (distance) P-C4' energy: -20.820
flat angles C4'-P-C4' energy: -21.432
flat angles P-C4'-P energy: -17.208
tors. eta vs tors. theta energy: -23.601
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: 8
=====================================
Write number: 392
Temperature: 0.964286
Total energy: -334.984425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.984425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.108491 (E_RNA)
where:
Base-Base interactions energy: -249.845
where: short stacking energy: -103.651
Base-Backbone interact. energy: -0.080
local terms energy: -85.183043
where:
bonds (distance) C4'-P energy: -14.094
bonds (distance) P-C4' energy: -16.560
flat angles C4'-P-C4' energy: -19.633
flat angles P-C4'-P energy: -13.501
tors. eta vs tors. theta energy: -21.395
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: 2
=====================================
Write number: 392
Temperature: 1.028571
Total energy: -319.852074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.852074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.896928 (E_RNA)
where:
Base-Base interactions energy: -228.573
where: short stacking energy: -82.831
Base-Backbone interact. energy: -0.279
local terms energy: -91.044886
where:
bonds (distance) C4'-P energy: -20.846
bonds (distance) P-C4' energy: -21.969
flat angles C4'-P-C4' energy: -18.467
flat angles P-C4'-P energy: -7.800
tors. eta vs tors. theta energy: -21.964
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: 4
=====================================
Write number: 392
Temperature: 1.092857
Total energy: -330.323999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.323999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.348469 (E_RNA)
where:
Base-Base interactions energy: -238.511
where: short stacking energy: -98.725
Base-Backbone interact. energy: 0.474
local terms energy: -92.311729
where:
bonds (distance) C4'-P energy: -13.701
bonds (distance) P-C4' energy: -19.827
flat angles C4'-P-C4' energy: -20.374
flat angles P-C4'-P energy: -16.493
tors. eta vs tors. theta energy: -21.918
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: 392
Temperature: 1.157143
Total energy: -270.072971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.072971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.152847 (E_RNA)
where:
Base-Base interactions energy: -189.934
where: short stacking energy: -74.040
Base-Backbone interact. energy: -0.236
local terms energy: -79.982648
where:
bonds (distance) C4'-P energy: -15.875
bonds (distance) P-C4' energy: -17.539
flat angles C4'-P-C4' energy: -14.202
flat angles P-C4'-P energy: -12.712
tors. eta vs tors. theta energy: -19.655
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: 392
Temperature: 1.221429
Total energy: -295.643963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.643963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.688125 (E_RNA)
where:
Base-Base interactions energy: -211.849
where: short stacking energy: -86.537
Base-Backbone interact. energy: -0.112
local terms energy: -83.726877
where:
bonds (distance) C4'-P energy: -16.266
bonds (distance) P-C4' energy: -13.867
flat angles C4'-P-C4' energy: -21.439
flat angles P-C4'-P energy: -10.180
tors. eta vs tors. theta energy: -21.975
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: 5
=====================================
Write number: 392
Temperature: 1.285714
Total energy: -276.081193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.081193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.293562 (E_RNA)
where:
Base-Base interactions energy: -193.147
where: short stacking energy: -73.028
Base-Backbone interact. energy: -1.179
local terms energy: -81.968060
where:
bonds (distance) C4'-P energy: -12.548
bonds (distance) P-C4' energy: -20.787
flat angles C4'-P-C4' energy: -20.125
flat angles P-C4'-P energy: -17.153
tors. eta vs tors. theta energy: -11.356
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: 8, replica: 6
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -243.240125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.240125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.970851 (E_RNA)
where:
Base-Base interactions energy: -173.435
where: short stacking energy: -62.174
Base-Backbone interact. energy: -0.443
local terms energy: -70.092212
where:
bonds (distance) C4'-P energy: -16.597
bonds (distance) P-C4' energy: -13.785
flat angles C4'-P-C4' energy: -12.842
flat angles P-C4'-P energy: -11.230
tors. eta vs tors. theta energy: -15.639
Dist. restrs. and SS energy: 0.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 393
Temperature: 0.900000
Total energy: -334.393164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.393164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.490547 (E_RNA)
where:
Base-Base interactions energy: -239.648
where: short stacking energy: -94.772
Base-Backbone interact. energy: -1.376
local terms energy: -93.466941
where:
bonds (distance) C4'-P energy: -17.090
bonds (distance) P-C4' energy: -19.465
flat angles C4'-P-C4' energy: -20.358
flat angles P-C4'-P energy: -12.595
tors. eta vs tors. theta energy: -23.958
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: 2
=====================================
Write number: 393
Temperature: 0.964286
Total energy: -328.937710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.937710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.175244 (E_RNA)
where:
Base-Base interactions energy: -236.215
where: short stacking energy: -94.506
Base-Backbone interact. energy: -0.172
local terms energy: -92.787938
where:
bonds (distance) C4'-P energy: -20.316
bonds (distance) P-C4' energy: -16.719
flat angles C4'-P-C4' energy: -21.227
flat angles P-C4'-P energy: -14.521
tors. eta vs tors. theta energy: -20.006
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: 393
Temperature: 1.028571
Total energy: -328.175321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.175321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.518499 (E_RNA)
where:
Base-Base interactions energy: -241.417
where: short stacking energy: -102.391
Base-Backbone interact. energy: 2.260
local terms energy: -89.361580
where:
bonds (distance) C4'-P energy: -14.839
bonds (distance) P-C4' energy: -17.454
flat angles C4'-P-C4' energy: -19.403
flat angles P-C4'-P energy: -15.528
tors. eta vs tors. theta energy: -22.139
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 393
Temperature: 1.092857
Total energy: -311.793137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.793137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.125541 (E_RNA)
where:
Base-Base interactions energy: -218.729
where: short stacking energy: -85.115
Base-Backbone interact. energy: -1.182
local terms energy: -92.213914
where:
bonds (distance) C4'-P energy: -15.741
bonds (distance) P-C4' energy: -22.916
flat angles C4'-P-C4' energy: -20.458
flat angles P-C4'-P energy: -11.418
tors. eta vs tors. theta energy: -21.681
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 393
Temperature: 1.157143
Total energy: -275.200963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.200963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.286519 (E_RNA)
where:
Base-Base interactions energy: -200.280
where: short stacking energy: -64.633
Base-Backbone interact. energy: -0.763
local terms energy: -74.243254
where:
bonds (distance) C4'-P energy: -11.515
bonds (distance) P-C4' energy: -19.329
flat angles C4'-P-C4' energy: -19.743
flat angles P-C4'-P energy: -7.225
tors. eta vs tors. theta energy: -16.432
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: 6, replica: 5
=====================================
Write number: 393
Temperature: 1.221429
Total energy: -283.058249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.058249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.482877 (E_RNA)
where:
Base-Base interactions energy: -197.937
where: short stacking energy: -74.585
Base-Backbone interact. energy: -0.589
local terms energy: -84.957418
where:
bonds (distance) C4'-P energy: -15.819
bonds (distance) P-C4' energy: -14.187
flat angles C4'-P-C4' energy: -22.011
flat angles P-C4'-P energy: -16.866
tors. eta vs tors. theta energy: -16.075
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: 7, replica: 7
=====================================
Write number: 393
Temperature: 1.285714
Total energy: -285.696643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.696643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.803079 (E_RNA)
where:
Base-Base interactions energy: -201.067
where: short stacking energy: -70.331
Base-Backbone interact. energy: -0.117
local terms energy: -84.619096
where:
bonds (distance) C4'-P energy: -17.830
bonds (distance) P-C4' energy: -17.872
flat angles C4'-P-C4' energy: -19.810
flat angles P-C4'-P energy: -9.461
tors. eta vs tors. theta energy: -19.646
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: 8, replica: 6
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -239.523675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.523675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.476428 (E_RNA)
where:
Base-Base interactions energy: -164.364
where: short stacking energy: -70.447
Base-Backbone interact. energy: -0.476
local terms energy: -76.636282
where:
bonds (distance) C4'-P energy: -12.761
bonds (distance) P-C4' energy: -16.727
flat angles C4'-P-C4' energy: -19.947
flat angles P-C4'-P energy: -10.181
tors. eta vs tors. theta energy: -17.020
Dist. restrs. and SS energy: 1.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 394
Temperature: 0.900000
Total energy: -326.549993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.549993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.943224 (E_RNA)
where:
Base-Base interactions energy: -234.301
where: short stacking energy: -90.607
Base-Backbone interact. energy: -0.197
local terms energy: -92.445907
where:
bonds (distance) C4'-P energy: -20.821
bonds (distance) P-C4' energy: -19.303
flat angles C4'-P-C4' energy: -14.707
flat angles P-C4'-P energy: -15.909
tors. eta vs tors. theta energy: -21.706
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 394
Temperature: 0.964286
Total energy: -329.849533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.849533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.913395 (E_RNA)
where:
Base-Base interactions energy: -227.112
where: short stacking energy: -90.219
Base-Backbone interact. energy: -0.599
local terms energy: -102.201669
where:
bonds (distance) C4'-P energy: -19.071
bonds (distance) P-C4' energy: -21.672
flat angles C4'-P-C4' energy: -18.680
flat angles P-C4'-P energy: -18.814
tors. eta vs tors. theta energy: -23.965
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: 4
=====================================
Write number: 394
Temperature: 1.028571
Total energy: -309.082159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.082159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.138747 (E_RNA)
where:
Base-Base interactions energy: -220.688
where: short stacking energy: -77.106
Base-Backbone interact. energy: -1.238
local terms energy: -87.212945
where:
bonds (distance) C4'-P energy: -16.843
bonds (distance) P-C4' energy: -16.498
flat angles C4'-P-C4' energy: -22.823
flat angles P-C4'-P energy: -12.107
tors. eta vs tors. theta energy: -18.941
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: 4, replica: 8
=====================================
Write number: 394
Temperature: 1.092857
Total energy: -325.684898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.684898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.816367 (E_RNA)
where:
Base-Base interactions energy: -233.930
where: short stacking energy: -98.798
Base-Backbone interact. energy: -0.534
local terms energy: -91.353161
where:
bonds (distance) C4'-P energy: -11.977
bonds (distance) P-C4' energy: -17.242
flat angles C4'-P-C4' energy: -21.189
flat angles P-C4'-P energy: -16.506
tors. eta vs tors. theta energy: -24.439
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: 5, replica: 5
=====================================
Write number: 394
Temperature: 1.157143
Total energy: -291.171715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.171715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.352508 (E_RNA)
where:
Base-Base interactions energy: -216.834
where: short stacking energy: -83.946
Base-Backbone interact. energy: -0.239
local terms energy: -74.279901
where:
bonds (distance) C4'-P energy: -15.613
bonds (distance) P-C4' energy: -14.485
flat angles C4'-P-C4' energy: -15.203
flat angles P-C4'-P energy: -10.513
tors. eta vs tors. theta energy: -18.466
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: 1
=====================================
Write number: 394
Temperature: 1.221429
Total energy: -273.903938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.903938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.084678 (E_RNA)
where:
Base-Base interactions energy: -184.192
where: short stacking energy: -73.326
Base-Backbone interact. energy: -0.333
local terms energy: -89.559709
where:
bonds (distance) C4'-P energy: -18.826
bonds (distance) P-C4' energy: -23.017
flat angles C4'-P-C4' energy: -20.322
flat angles P-C4'-P energy: -9.163
tors. eta vs tors. theta energy: -18.232
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: 7
=====================================
Write number: 394
Temperature: 1.285714
Total energy: -286.863798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.863798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.990439 (E_RNA)
where:
Base-Base interactions energy: -217.572
where: short stacking energy: -82.352
Base-Backbone interact. energy: -0.530
local terms energy: -68.889094
where:
bonds (distance) C4'-P energy: -5.821
bonds (distance) P-C4' energy: -12.302
flat angles C4'-P-C4' energy: -18.014
flat angles P-C4'-P energy: -11.196
tors. eta vs tors. theta energy: -21.556
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: 6
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -261.301199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.301199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.480163 (E_RNA)
where:
Base-Base interactions energy: -182.943
where: short stacking energy: -61.929
Base-Backbone interact. energy: -0.748
local terms energy: -77.788474
where:
bonds (distance) C4'-P energy: -17.491
bonds (distance) P-C4' energy: -18.321
flat angles C4'-P-C4' energy: -11.403
flat angles P-C4'-P energy: -13.928
tors. eta vs tors. theta energy: -16.644
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: 2
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -336.624160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.624160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.632166 (E_RNA)
where:
Base-Base interactions energy: -238.531
where: short stacking energy: -94.454
Base-Backbone interact. energy: -1.082
local terms energy: -97.019053
where:
bonds (distance) C4'-P energy: -17.457
bonds (distance) P-C4' energy: -22.644
flat angles C4'-P-C4' energy: -19.718
flat angles P-C4'-P energy: -15.939
tors. eta vs tors. theta energy: -21.260
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: 3
=====================================
Write number: 395
Temperature: 0.964286
Total energy: -337.188166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.188166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.217041 (E_RNA)
where:
Base-Base interactions energy: -241.425
where: short stacking energy: -97.636
Base-Backbone interact. energy: -0.738
local terms energy: -95.053966
where:
bonds (distance) C4'-P energy: -18.186
bonds (distance) P-C4' energy: -18.907
flat angles C4'-P-C4' energy: -20.634
flat angles P-C4'-P energy: -13.751
tors. eta vs tors. theta energy: -23.576
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: 4
=====================================
Write number: 395
Temperature: 1.028571
Total energy: -320.143665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.143665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.301457 (E_RNA)
where:
Base-Base interactions energy: -226.471
where: short stacking energy: -91.415
Base-Backbone interact. energy: -0.915
local terms energy: -92.915088
where:
bonds (distance) C4'-P energy: -14.930
bonds (distance) P-C4' energy: -21.648
flat angles C4'-P-C4' energy: -17.827
flat angles P-C4'-P energy: -15.398
tors. eta vs tors. theta energy: -23.112
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: 395
Temperature: 1.092857
Total energy: -318.753437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.753437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.899219 (E_RNA)
where:
Base-Base interactions energy: -234.323
where: short stacking energy: -95.759
Base-Backbone interact. energy: -0.435
local terms energy: -84.141578
where:
bonds (distance) C4'-P energy: -16.230
bonds (distance) P-C4' energy: -14.919
flat angles C4'-P-C4' energy: -21.439
flat angles P-C4'-P energy: -9.638
tors. eta vs tors. theta energy: -21.917
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: 5
=====================================
Write number: 395
Temperature: 1.157143
Total energy: -297.748763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.748763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.803249 (E_RNA)
where:
Base-Base interactions energy: -212.285
where: short stacking energy: -79.630
Base-Backbone interact. energy: -0.493
local terms energy: -85.024575
where:
bonds (distance) C4'-P energy: -17.005
bonds (distance) P-C4' energy: -18.800
flat angles C4'-P-C4' energy: -16.092
flat angles P-C4'-P energy: -13.095
tors. eta vs tors. theta energy: -20.033
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: 7
=====================================
Write number: 395
Temperature: 1.221429
Total energy: -286.595048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.595048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.613406 (E_RNA)
where:
Base-Base interactions energy: -211.838
where: short stacking energy: -83.763
Base-Backbone interact. energy: 0.877
local terms energy: -75.652335
where:
bonds (distance) C4'-P energy: -12.268
bonds (distance) P-C4' energy: -12.266
flat angles C4'-P-C4' energy: -20.751
flat angles P-C4'-P energy: -11.513
tors. eta vs tors. theta energy: -18.854
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: 395
Temperature: 1.285714
Total energy: -265.007281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.007281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.286665 (E_RNA)
where:
Base-Base interactions energy: -195.166
where: short stacking energy: -81.438
Base-Backbone interact. energy: 0.395
local terms energy: -70.515105
where:
bonds (distance) C4'-P energy: -13.531
bonds (distance) P-C4' energy: -12.445
flat angles C4'-P-C4' energy: -20.145
flat angles P-C4'-P energy: -8.732
tors. eta vs tors. theta energy: -15.663
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: 8, replica: 6
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -258.982199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.982199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.096604 (E_RNA)
where:
Base-Base interactions energy: -182.388
where: short stacking energy: -64.257
Base-Backbone interact. energy: 0.476
local terms energy: -77.184931
where:
bonds (distance) C4'-P energy: -17.865
bonds (distance) P-C4' energy: -20.048
flat angles C4'-P-C4' energy: -15.924
flat angles P-C4'-P energy: -9.427
tors. eta vs tors. theta energy: -13.921
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: 1, replica: 3
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -333.099030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.099030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.106926 (E_RNA)
where:
Base-Base interactions energy: -233.890
where: short stacking energy: -95.606
Base-Backbone interact. energy: -0.601
local terms energy: -98.615890
where:
bonds (distance) C4'-P energy: -21.081
bonds (distance) P-C4' energy: -16.216
flat angles C4'-P-C4' energy: -20.319
flat angles P-C4'-P energy: -15.172
tors. eta vs tors. theta energy: -25.828
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: 2
=====================================
Write number: 396
Temperature: 0.964286
Total energy: -320.162075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.162075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.457765 (E_RNA)
where:
Base-Base interactions energy: -232.742
where: short stacking energy: -93.564
Base-Backbone interact. energy: -0.345
local terms energy: -87.370612
where:
bonds (distance) C4'-P energy: -14.319
bonds (distance) P-C4' energy: -21.962
flat angles C4'-P-C4' energy: -17.095
flat angles P-C4'-P energy: -11.232
tors. eta vs tors. theta energy: -22.763
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 396
Temperature: 1.028571
Total energy: -325.720673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.720673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.784063 (E_RNA)
where:
Base-Base interactions energy: -234.944
where: short stacking energy: -91.809
Base-Backbone interact. energy: -0.649
local terms energy: -90.190503
where:
bonds (distance) C4'-P energy: -19.949
bonds (distance) P-C4' energy: -22.793
flat angles C4'-P-C4' energy: -15.454
flat angles P-C4'-P energy: -11.059
tors. eta vs tors. theta energy: -20.937
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: 4
=====================================
Write number: 396
Temperature: 1.092857
Total energy: -313.373930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.373930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.626171 (E_RNA)
where:
Base-Base interactions energy: -217.345
where: short stacking energy: -95.266
Base-Backbone interact. energy: -0.329
local terms energy: -95.952587
where:
bonds (distance) C4'-P energy: -23.359
bonds (distance) P-C4' energy: -15.949
flat angles C4'-P-C4' energy: -18.066
flat angles P-C4'-P energy: -13.792
tors. eta vs tors. theta energy: -24.788
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: 5, replica: 5
=====================================
Write number: 396
Temperature: 1.157143
Total energy: -305.477382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.477382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.656689 (E_RNA)
where:
Base-Base interactions energy: -222.709
where: short stacking energy: -83.955
Base-Backbone interact. energy: -0.499
local terms energy: -82.448603
where:
bonds (distance) C4'-P energy: -12.901
bonds (distance) P-C4' energy: -18.298
flat angles C4'-P-C4' energy: -19.974
flat angles P-C4'-P energy: -11.960
tors. eta vs tors. theta energy: -19.316
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: 7
=====================================
Write number: 396
Temperature: 1.221429
Total energy: -276.386136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.386136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.477691 (E_RNA)
where:
Base-Base interactions energy: -194.313
where: short stacking energy: -67.483
Base-Backbone interact. energy: -0.657
local terms energy: -81.508383
where:
bonds (distance) C4'-P energy: -15.375
bonds (distance) P-C4' energy: -20.196
flat angles C4'-P-C4' energy: -19.703
flat angles P-C4'-P energy: -12.600
tors. eta vs tors. theta energy: -13.634
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: 6
=====================================
Write number: 396
Temperature: 1.285714
Total energy: -281.719149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.719149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.910946 (E_RNA)
where:
Base-Base interactions energy: -198.867
where: short stacking energy: -69.325
Base-Backbone interact. energy: -0.705
local terms energy: -82.338935
where:
bonds (distance) C4'-P energy: -19.005
bonds (distance) P-C4' energy: -18.465
flat angles C4'-P-C4' energy: -17.316
flat angles P-C4'-P energy: -8.440
tors. eta vs tors. theta energy: -19.114
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: 8, replica: 1
=====================================
Write number: 396
Temperature: 1.350000
Total energy: -257.899423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.899423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.025301 (E_RNA)
where:
Base-Base interactions energy: -185.454
where: short stacking energy: -67.609
Base-Backbone interact. energy: 1.466
local terms energy: -74.037124
where:
bonds (distance) C4'-P energy: -16.549
bonds (distance) P-C4' energy: -14.002
flat angles C4'-P-C4' energy: -16.789
flat angles P-C4'-P energy: -11.815
tors. eta vs tors. theta energy: -14.883
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: 1, replica: 3
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -328.441673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.441673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.637777 (E_RNA)
where:
Base-Base interactions energy: -233.091
where: short stacking energy: -99.053
Base-Backbone interact. energy: 1.199
local terms energy: -96.745184
where:
bonds (distance) C4'-P energy: -18.056
bonds (distance) P-C4' energy: -19.334
flat angles C4'-P-C4' energy: -20.057
flat angles P-C4'-P energy: -13.634
tors. eta vs tors. theta energy: -25.665
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 397
Temperature: 0.964286
Total energy: -330.923856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.923856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.070338 (E_RNA)
where:
Base-Base interactions energy: -238.456
where: short stacking energy: -96.588
Base-Backbone interact. energy: -1.201
local terms energy: -91.412832
where:
bonds (distance) C4'-P energy: -20.303
bonds (distance) P-C4' energy: -21.136
flat angles C4'-P-C4' energy: -18.818
flat angles P-C4'-P energy: -11.251
tors. eta vs tors. theta energy: -19.905
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: 2
=====================================
Write number: 397
Temperature: 1.028571
Total energy: -288.562655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.562655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.562655 (E_RNA)
where:
Base-Base interactions energy: -211.931
where: short stacking energy: -76.224
Base-Backbone interact. energy: -0.646
local terms energy: -75.986212
where:
bonds (distance) C4'-P energy: -19.894
bonds (distance) P-C4' energy: -15.330
flat angles C4'-P-C4' energy: -13.107
flat angles P-C4'-P energy: -9.931
tors. eta vs tors. theta energy: -17.724
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: 4, replica: 4
=====================================
Write number: 397
Temperature: 1.092857
Total energy: -314.095437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.095437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.281876 (E_RNA)
where:
Base-Base interactions energy: -224.776
where: short stacking energy: -86.634
Base-Backbone interact. energy: -0.008
local terms energy: -89.497730
where:
bonds (distance) C4'-P energy: -17.986
bonds (distance) P-C4' energy: -12.894
flat angles C4'-P-C4' energy: -21.226
flat angles P-C4'-P energy: -12.253
tors. eta vs tors. theta energy: -25.138
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: 5
=====================================
Write number: 397
Temperature: 1.157143
Total energy: -299.845390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.845390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.928436 (E_RNA)
where:
Base-Base interactions energy: -219.889
where: short stacking energy: -82.694
Base-Backbone interact. energy: -0.339
local terms energy: -79.700198
where:
bonds (distance) C4'-P energy: -13.515
bonds (distance) P-C4' energy: -15.909
flat angles C4'-P-C4' energy: -19.832
flat angles P-C4'-P energy: -10.403
tors. eta vs tors. theta energy: -20.041
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: 6
=====================================
Write number: 397
Temperature: 1.221429
Total energy: -273.618643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.618643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.673504 (E_RNA)
where:
Base-Base interactions energy: -200.877
where: short stacking energy: -78.147
Base-Backbone interact. energy: -0.506
local terms energy: -72.290211
where:
bonds (distance) C4'-P energy: -7.563
bonds (distance) P-C4' energy: -16.123
flat angles C4'-P-C4' energy: -17.688
flat angles P-C4'-P energy: -10.889
tors. eta vs tors. theta energy: -20.027
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: 7
=====================================
Write number: 397
Temperature: 1.285714
Total energy: -267.755918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.755918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.028322 (E_RNA)
where:
Base-Base interactions energy: -202.243
where: short stacking energy: -77.752
Base-Backbone interact. energy: -0.504
local terms energy: -65.281484
where:
bonds (distance) C4'-P energy: -4.179
bonds (distance) P-C4' energy: -13.250
flat angles C4'-P-C4' energy: -20.768
flat angles P-C4'-P energy: -9.052
tors. eta vs tors. theta energy: -18.032
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: 8, replica: 1
=====================================
Write number: 397
Temperature: 1.350000
Total energy: -265.278345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.278345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.508137 (E_RNA)
where:
Base-Base interactions energy: -188.256
where: short stacking energy: -74.103
Base-Backbone interact. energy: -0.130
local terms energy: -77.122422
where:
bonds (distance) C4'-P energy: -15.294
bonds (distance) P-C4' energy: -19.111
flat angles C4'-P-C4' energy: -17.048
flat angles P-C4'-P energy: -11.134
tors. eta vs tors. theta energy: -14.536
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: 8
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -340.119602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.119602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.161336 (E_RNA)
where:
Base-Base interactions energy: -240.976
where: short stacking energy: -89.145
Base-Backbone interact. energy: 0.213
local terms energy: -99.398839
where:
bonds (distance) C4'-P energy: -20.656
bonds (distance) P-C4' energy: -22.549
flat angles C4'-P-C4' energy: -20.811
flat angles P-C4'-P energy: -15.134
tors. eta vs tors. theta energy: -20.248
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: 3
=====================================
Write number: 398
Temperature: 0.964286
Total energy: -327.660630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.660630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.742737 (E_RNA)
where:
Base-Base interactions energy: -230.688
where: short stacking energy: -88.954
Base-Backbone interact. energy: -0.242
local terms energy: -96.813361
where:
bonds (distance) C4'-P energy: -16.852
bonds (distance) P-C4' energy: -21.663
flat angles C4'-P-C4' energy: -21.204
flat angles P-C4'-P energy: -14.507
tors. eta vs tors. theta energy: -22.588
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: 398
Temperature: 1.028571
Total energy: -328.428693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.428693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.788907 (E_RNA)
where:
Base-Base interactions energy: -230.259
where: short stacking energy: -96.496
Base-Backbone interact. energy: -0.372
local terms energy: -98.157067
where:
bonds (distance) C4'-P energy: -16.879
bonds (distance) P-C4' energy: -22.458
flat angles C4'-P-C4' energy: -21.751
flat angles P-C4'-P energy: -11.663
tors. eta vs tors. theta energy: -25.407
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 398
Temperature: 1.092857
Total energy: -281.507362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.507362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.535856 (E_RNA)
where:
Base-Base interactions energy: -208.148
where: short stacking energy: -73.115
Base-Backbone interact. energy: -1.577
local terms energy: -71.810683
where:
bonds (distance) C4'-P energy: -11.552
bonds (distance) P-C4' energy: -15.600
flat angles C4'-P-C4' energy: -18.088
flat angles P-C4'-P energy: -9.887
tors. eta vs tors. theta energy: -16.684
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 398
Temperature: 1.157143
Total energy: -296.980389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.980389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.992135 (E_RNA)
where:
Base-Base interactions energy: -205.459
where: short stacking energy: -76.341
Base-Backbone interact. energy: -0.396
local terms energy: -91.137518
where:
bonds (distance) C4'-P energy: -22.279
bonds (distance) P-C4' energy: -19.064
flat angles C4'-P-C4' energy: -17.632
flat angles P-C4'-P energy: -12.297
tors. eta vs tors. theta energy: -19.866
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: 6, replica: 5
=====================================
Write number: 398
Temperature: 1.221429
Total energy: -301.017954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.017954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.205258 (E_RNA)
where:
Base-Base interactions energy: -218.732
where: short stacking energy: -87.241
Base-Backbone interact. energy: 1.482
local terms energy: -83.955651
where:
bonds (distance) C4'-P energy: -12.644
bonds (distance) P-C4' energy: -17.176
flat angles C4'-P-C4' energy: -16.421
flat angles P-C4'-P energy: -12.410
tors. eta vs tors. theta energy: -25.304
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: 7, replica: 1
=====================================
Write number: 398
Temperature: 1.285714
Total energy: -278.985732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.985732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.224158 (E_RNA)
where:
Base-Base interactions energy: -195.326
where: short stacking energy: -69.116
Base-Backbone interact. energy: -0.464
local terms energy: -83.434145
where:
bonds (distance) C4'-P energy: -16.376
bonds (distance) P-C4' energy: -19.846
flat angles C4'-P-C4' energy: -16.115
flat angles P-C4'-P energy: -14.771
tors. eta vs tors. theta energy: -16.326
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: 8, replica: 7
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -263.727597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.727597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.958879 (E_RNA)
where:
Base-Base interactions energy: -190.203
where: short stacking energy: -69.915
Base-Backbone interact. energy: -0.354
local terms energy: -73.402682
where:
bonds (distance) C4'-P energy: -16.193
bonds (distance) P-C4' energy: -19.862
flat angles C4'-P-C4' energy: -14.186
flat angles P-C4'-P energy: -9.811
tors. eta vs tors. theta energy: -13.351
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: 1, replica: 8
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -333.938142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.938142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.938142 (E_RNA)
where:
Base-Base interactions energy: -246.977
where: short stacking energy: -90.638
Base-Backbone interact. energy: 0.737
local terms energy: -87.697819
where:
bonds (distance) C4'-P energy: -16.135
bonds (distance) P-C4' energy: -18.833
flat angles C4'-P-C4' energy: -22.753
flat angles P-C4'-P energy: -11.530
tors. eta vs tors. theta energy: -18.447
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: 399
Temperature: 0.964286
Total energy: -321.748662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.748662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.854536 (E_RNA)
where:
Base-Base interactions energy: -232.818
where: short stacking energy: -96.712
Base-Backbone interact. energy: -0.731
local terms energy: -88.305433
where:
bonds (distance) C4'-P energy: -17.233
bonds (distance) P-C4' energy: -15.152
flat angles C4'-P-C4' energy: -19.416
flat angles P-C4'-P energy: -11.552
tors. eta vs tors. theta energy: -24.951
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: 3
=====================================
Write number: 399
Temperature: 1.028571
Total energy: -321.496151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.496151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.514062 (E_RNA)
where:
Base-Base interactions energy: -226.677
where: short stacking energy: -95.576
Base-Backbone interact. energy: -0.371
local terms energy: -94.466017
where:
bonds (distance) C4'-P energy: -16.499
bonds (distance) P-C4' energy: -15.373
flat angles C4'-P-C4' energy: -21.394
flat angles P-C4'-P energy: -16.396
tors. eta vs tors. theta energy: -24.804
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: 399
Temperature: 1.092857
Total energy: -321.316729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.316729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.463778 (E_RNA)
where:
Base-Base interactions energy: -226.836
where: short stacking energy: -88.149
Base-Backbone interact. energy: -0.945
local terms energy: -93.683256
where:
bonds (distance) C4'-P energy: -16.011
bonds (distance) P-C4' energy: -16.620
flat angles C4'-P-C4' energy: -19.428
flat angles P-C4'-P energy: -14.054
tors. eta vs tors. theta energy: -27.570
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: 2
=====================================
Write number: 399
Temperature: 1.157143
Total energy: -296.420632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.420632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.481312 (E_RNA)
where:
Base-Base interactions energy: -208.310
where: short stacking energy: -89.818
Base-Backbone interact. energy: -0.629
local terms energy: -87.542607
where:
bonds (distance) C4'-P energy: -13.002
bonds (distance) P-C4' energy: -19.844
flat angles C4'-P-C4' energy: -21.761
flat angles P-C4'-P energy: -11.645
tors. eta vs tors. theta energy: -21.292
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: 5
=====================================
Write number: 399
Temperature: 1.221429
Total energy: -286.887583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.887583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.094940 (E_RNA)
where:
Base-Base interactions energy: -210.615
where: short stacking energy: -84.043
Base-Backbone interact. energy: 0.046
local terms energy: -76.525916
where:
bonds (distance) C4'-P energy: -7.173
bonds (distance) P-C4' energy: -16.938
flat angles C4'-P-C4' energy: -20.196
flat angles P-C4'-P energy: -10.672
tors. eta vs tors. theta energy: -21.547
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: 1
=====================================
Write number: 399
Temperature: 1.285714
Total energy: -256.997019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.997019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.205207 (E_RNA)
where:
Base-Base interactions energy: -189.712
where: short stacking energy: -68.596
Base-Backbone interact. energy: -0.467
local terms energy: -67.026848
where:
bonds (distance) C4'-P energy: -9.507
bonds (distance) P-C4' energy: -16.964
flat angles C4'-P-C4' energy: -14.356
flat angles P-C4'-P energy: -12.839
tors. eta vs tors. theta energy: -13.361
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: 7
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -270.171337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.171337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.590593 (E_RNA)
where:
Base-Base interactions energy: -185.097
where: short stacking energy: -73.832
Base-Backbone interact. energy: 0.353
local terms energy: -85.846630
where:
bonds (distance) C4'-P energy: -16.118
bonds (distance) P-C4' energy: -18.841
flat angles C4'-P-C4' energy: -18.344
flat angles P-C4'-P energy: -16.956
tors. eta vs tors. theta energy: -15.587
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: 1, replica: 4
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -334.594080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.594080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.599500 (E_RNA)
where:
Base-Base interactions energy: -236.199
where: short stacking energy: -97.163
Base-Backbone interact. energy: -1.024
local terms energy: -97.377005
where:
bonds (distance) C4'-P energy: -16.100
bonds (distance) P-C4' energy: -20.250
flat angles C4'-P-C4' energy: -21.921
flat angles P-C4'-P energy: -14.732
tors. eta vs tors. theta energy: -24.374
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: 8
=====================================
Write number: 400
Temperature: 0.964286
Total energy: -322.103518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.103518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.481762 (E_RNA)
where:
Base-Base interactions energy: -231.467
where: short stacking energy: -86.292
Base-Backbone interact. energy: -0.306
local terms energy: -90.709273
where:
bonds (distance) C4'-P energy: -22.535
bonds (distance) P-C4' energy: -18.930
flat angles C4'-P-C4' energy: -21.206
flat angles P-C4'-P energy: -8.166
tors. eta vs tors. theta energy: -19.872
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 400
Temperature: 1.028571
Total energy: -316.575903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.575903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.578500 (E_RNA)
where:
Base-Base interactions energy: -229.456
where: short stacking energy: -96.638
Base-Backbone interact. energy: -0.961
local terms energy: -86.162254
where:
bonds (distance) C4'-P energy: -17.583
bonds (distance) P-C4' energy: -20.654
flat angles C4'-P-C4' energy: -18.449
flat angles P-C4'-P energy: -9.636
tors. eta vs tors. theta energy: -19.840
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: 6
=====================================
Write number: 400
Temperature: 1.092857
Total energy: -307.083171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.083171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.258961 (E_RNA)
where:
Base-Base interactions energy: -221.027
where: short stacking energy: -84.230
Base-Backbone interact. energy: -0.424
local terms energy: -85.808404
where:
bonds (distance) C4'-P energy: -16.934
bonds (distance) P-C4' energy: -17.316
flat angles C4'-P-C4' energy: -18.707
flat angles P-C4'-P energy: -8.849
tors. eta vs tors. theta energy: -24.003
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 400
Temperature: 1.157143
Total energy: -298.416416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.416416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.571426 (E_RNA)
where:
Base-Base interactions energy: -210.536
where: short stacking energy: -75.628
Base-Backbone interact. energy: -0.291
local terms energy: -87.744766
where:
bonds (distance) C4'-P energy: -19.730
bonds (distance) P-C4' energy: -14.539
flat angles C4'-P-C4' energy: -16.142
flat angles P-C4'-P energy: -13.470
tors. eta vs tors. theta energy: -23.864
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: 2
=====================================
Write number: 400
Temperature: 1.221429
Total energy: -277.905374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.905374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.997468 (E_RNA)
where:
Base-Base interactions energy: -200.945
where: short stacking energy: -73.671
Base-Backbone interact. energy: -0.517
local terms energy: -76.535287
where:
bonds (distance) C4'-P energy: -12.361
bonds (distance) P-C4' energy: -18.498
flat angles C4'-P-C4' energy: -14.174
flat angles P-C4'-P energy: -15.322
tors. eta vs tors. theta energy: -16.180
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: 1
=====================================
Write number: 400
Temperature: 1.285714
Total energy: -271.058335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.058335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.118607 (E_RNA)
where:
Base-Base interactions energy: -200.186
where: short stacking energy: -69.777
Base-Backbone interact. energy: -0.443
local terms energy: -70.489868
where:
bonds (distance) C4'-P energy: -14.529
bonds (distance) P-C4' energy: -18.854
flat angles C4'-P-C4' energy: -14.943
flat angles P-C4'-P energy: -9.237
tors. eta vs tors. theta energy: -12.927
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: 8, replica: 7
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -256.508014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.508014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.552938 (E_RNA)
where:
Base-Base interactions energy: -187.325
where: short stacking energy: -64.387
Base-Backbone interact. energy: -1.010
local terms energy: -68.218258
where:
bonds (distance) C4'-P energy: -13.096
bonds (distance) P-C4' energy: -18.270
flat angles C4'-P-C4' energy: -9.721
flat angles P-C4'-P energy: -11.379
tors. eta vs tors. theta energy: -15.753
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: 1, replica: 4
=====================================
Write number: 401
Temperature: 0.900000
Total energy: -339.213456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.213456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.447724 (E_RNA)
where:
Base-Base interactions energy: -234.803
where: short stacking energy: -96.841
Base-Backbone interact. energy: -0.373
local terms energy: -104.272426
where:
bonds (distance) C4'-P energy: -23.202
bonds (distance) P-C4' energy: -21.410
flat angles C4'-P-C4' energy: -21.970
flat angles P-C4'-P energy: -16.228
tors. eta vs tors. theta energy: -21.462
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 401
Temperature: 0.964286
Total energy: -333.494123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.494123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.570526 (E_RNA)
where:
Base-Base interactions energy: -241.042
where: short stacking energy: -92.899
Base-Backbone interact. energy: -0.504
local terms energy: -92.024174
where:
bonds (distance) C4'-P energy: -20.717
bonds (distance) P-C4' energy: -16.652
flat angles C4'-P-C4' energy: -22.633
flat angles P-C4'-P energy: -13.359
tors. eta vs tors. theta energy: -18.663
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: 3
=====================================
Write number: 401
Temperature: 1.028571
Total energy: -304.197100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.197100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.261814 (E_RNA)
where:
Base-Base interactions energy: -220.291
where: short stacking energy: -89.159
Base-Backbone interact. energy: -0.399
local terms energy: -83.571483
where:
bonds (distance) C4'-P energy: -17.261
bonds (distance) P-C4' energy: -16.618
flat angles C4'-P-C4' energy: -16.856
flat angles P-C4'-P energy: -12.415
tors. eta vs tors. theta energy: -20.422
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: 5
=====================================
Write number: 401
Temperature: 1.092857
Total energy: -293.377195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.377195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.622700 (E_RNA)
where:
Base-Base interactions energy: -205.488
where: short stacking energy: -80.501
Base-Backbone interact. energy: 1.398
local terms energy: -89.532757
where:
bonds (distance) C4'-P energy: -14.774
bonds (distance) P-C4' energy: -20.926
flat angles C4'-P-C4' energy: -20.603
flat angles P-C4'-P energy: -13.989
tors. eta vs tors. theta energy: -19.240
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 401
Temperature: 1.157143
Total energy: -328.202785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.202785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.335240 (E_RNA)
where:
Base-Base interactions energy: -230.114
where: short stacking energy: -92.437
Base-Backbone interact. energy: -0.456
local terms energy: -97.764782
where:
bonds (distance) C4'-P energy: -16.622
bonds (distance) P-C4' energy: -15.385
flat angles C4'-P-C4' energy: -22.014
flat angles P-C4'-P energy: -14.807
tors. eta vs tors. theta energy: -28.937
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 401
Temperature: 1.221429
Total energy: -279.996709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.996709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.216668 (E_RNA)
where:
Base-Base interactions energy: -206.505
where: short stacking energy: -77.832
Base-Backbone interact. energy: -0.449
local terms energy: -73.263132
where:
bonds (distance) C4'-P energy: -15.676
bonds (distance) P-C4' energy: -21.182
flat angles C4'-P-C4' energy: -17.742
flat angles P-C4'-P energy: -0.830
tors. eta vs tors. theta energy: -17.833
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 401
Temperature: 1.285714
Total energy: -271.395146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.395146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.399672 (E_RNA)
where:
Base-Base interactions energy: -198.447
where: short stacking energy: -74.690
Base-Backbone interact. energy: -0.566
local terms energy: -72.386808
where:
bonds (distance) C4'-P energy: -13.961
bonds (distance) P-C4' energy: -14.627
flat angles C4'-P-C4' energy: -14.909
flat angles P-C4'-P energy: -12.799
tors. eta vs tors. theta energy: -16.092
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: 8, replica: 7
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -264.791880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.791880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.849209 (E_RNA)
where:
Base-Base interactions energy: -188.487
where: short stacking energy: -70.712
Base-Backbone interact. energy: -0.569
local terms energy: -75.793286
where:
bonds (distance) C4'-P energy: -17.294
bonds (distance) P-C4' energy: -20.012
flat angles C4'-P-C4' energy: -14.290
flat angles P-C4'-P energy: -5.533
tors. eta vs tors. theta energy: -18.664
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: 1, replica: 8
=====================================
Write number: 402
Temperature: 0.900000
Total energy: -332.826891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.826891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.826891 (E_RNA)
where:
Base-Base interactions energy: -244.026
where: short stacking energy: -94.022
Base-Backbone interact. energy: -0.258
local terms energy: -88.542702
where:
bonds (distance) C4'-P energy: -13.747
bonds (distance) P-C4' energy: -19.438
flat angles C4'-P-C4' energy: -19.860
flat angles P-C4'-P energy: -16.134
tors. eta vs tors. theta energy: -19.364
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: 2, replica: 4
=====================================
Write number: 402
Temperature: 0.964286
Total energy: -324.027895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.027895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.141306 (E_RNA)
where:
Base-Base interactions energy: -235.854
where: short stacking energy: -89.601
Base-Backbone interact. energy: -0.404
local terms energy: -87.883439
where:
bonds (distance) C4'-P energy: -19.045
bonds (distance) P-C4' energy: -19.133
flat angles C4'-P-C4' energy: -18.387
flat angles P-C4'-P energy: -12.575
tors. eta vs tors. theta energy: -18.743
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: 5
=====================================
Write number: 402
Temperature: 1.028571
Total energy: -304.067413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.067413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.108711 (E_RNA)
where:
Base-Base interactions energy: -222.219
where: short stacking energy: -78.534
Base-Backbone interact. energy: 0.618
local terms energy: -82.508284
where:
bonds (distance) C4'-P energy: -15.966
bonds (distance) P-C4' energy: -19.264
flat angles C4'-P-C4' energy: -15.371
flat angles P-C4'-P energy: -10.379
tors. eta vs tors. theta energy: -21.529
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: 3
=====================================
Write number: 402
Temperature: 1.092857
Total energy: -306.189642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.189642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.666709 (E_RNA)
where:
Base-Base interactions energy: -220.005
where: short stacking energy: -81.564
Base-Backbone interact. energy: -0.549
local terms energy: -86.112359
where:
bonds (distance) C4'-P energy: -14.761
bonds (distance) P-C4' energy: -16.586
flat angles C4'-P-C4' energy: -18.638
flat angles P-C4'-P energy: -13.912
tors. eta vs tors. theta energy: -22.214
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 402
Temperature: 1.157143
Total energy: -317.063142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.063142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.279547 (E_RNA)
where:
Base-Base interactions energy: -223.613
where: short stacking energy: -84.482
Base-Backbone interact. energy: -0.544
local terms energy: -93.122366
where:
bonds (distance) C4'-P energy: -18.967
bonds (distance) P-C4' energy: -12.712
flat angles C4'-P-C4' energy: -18.992
flat angles P-C4'-P energy: -15.407
tors. eta vs tors. theta energy: -27.045
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: 6, replica: 1
=====================================
Write number: 402
Temperature: 1.221429
Total energy: -274.362881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.362881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.473230 (E_RNA)
where:
Base-Base interactions energy: -200.316
where: short stacking energy: -72.899
Base-Backbone interact. energy: -0.728
local terms energy: -73.428837
where:
bonds (distance) C4'-P energy: -17.783
bonds (distance) P-C4' energy: -16.420
flat angles C4'-P-C4' energy: -14.237
flat angles P-C4'-P energy: -11.805
tors. eta vs tors. theta energy: -13.183
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: 7, replica: 7
=====================================
Write number: 402
Temperature: 1.285714
Total energy: -282.594172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.594172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.879776 (E_RNA)
where:
Base-Base interactions energy: -194.897
where: short stacking energy: -75.708
Base-Backbone interact. energy: -0.805
local terms energy: -87.177855
where:
bonds (distance) C4'-P energy: -19.633
bonds (distance) P-C4' energy: -18.060
flat angles C4'-P-C4' energy: -18.564
flat angles P-C4'-P energy: -13.619
tors. eta vs tors. theta energy: -17.302
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -281.574919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.574919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.611084 (E_RNA)
where:
Base-Base interactions energy: -202.560
where: short stacking energy: -75.687
Base-Backbone interact. energy: 0.152
local terms energy: -79.203436
where:
bonds (distance) C4'-P energy: -13.220
bonds (distance) P-C4' energy: -19.746
flat angles C4'-P-C4' energy: -14.567
flat angles P-C4'-P energy: -15.265
tors. eta vs tors. theta energy: -16.406
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: 8
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -346.342440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.342440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.531897 (E_RNA)
where:
Base-Base interactions energy: -249.016
where: short stacking energy: -105.409
Base-Backbone interact. energy: -0.315
local terms energy: -97.200093
where:
bonds (distance) C4'-P energy: -18.332
bonds (distance) P-C4' energy: -22.052
flat angles C4'-P-C4' energy: -20.841
flat angles P-C4'-P energy: -14.358
tors. eta vs tors. theta energy: -21.617
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: 5
=====================================
Write number: 403
Temperature: 0.964286
Total energy: -325.193841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.193841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.249225 (E_RNA)
where:
Base-Base interactions energy: -229.364
where: short stacking energy: -86.394
Base-Backbone interact. energy: 0.079
local terms energy: -95.963865
where:
bonds (distance) C4'-P energy: -18.677
bonds (distance) P-C4' energy: -21.140
flat angles C4'-P-C4' energy: -18.403
flat angles P-C4'-P energy: -17.188
tors. eta vs tors. theta energy: -20.555
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: 403
Temperature: 1.028571
Total energy: -311.624105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.624105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.884184 (E_RNA)
where:
Base-Base interactions energy: -216.235
where: short stacking energy: -84.550
Base-Backbone interact. energy: 1.753
local terms energy: -97.401561
where:
bonds (distance) C4'-P energy: -21.657
bonds (distance) P-C4' energy: -20.408
flat angles C4'-P-C4' energy: -19.556
flat angles P-C4'-P energy: -16.172
tors. eta vs tors. theta energy: -19.609
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: 6
=====================================
Write number: 403
Temperature: 1.092857
Total energy: -319.957504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.957504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.056151 (E_RNA)
where:
Base-Base interactions energy: -232.310
where: short stacking energy: -89.908
Base-Backbone interact. energy: -0.479
local terms energy: -87.266846
where:
bonds (distance) C4'-P energy: -16.338
bonds (distance) P-C4' energy: -19.727
flat angles C4'-P-C4' energy: -15.509
flat angles P-C4'-P energy: -12.035
tors. eta vs tors. theta energy: -23.658
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: 5, replica: 3
=====================================
Write number: 403
Temperature: 1.157143
Total energy: -307.491436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.491436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.660743 (E_RNA)
where:
Base-Base interactions energy: -213.652
where: short stacking energy: -87.345
Base-Backbone interact. energy: -0.795
local terms energy: -93.213896
where:
bonds (distance) C4'-P energy: -20.407
bonds (distance) P-C4' energy: -19.568
flat angles C4'-P-C4' energy: -18.583
flat angles P-C4'-P energy: -13.387
tors. eta vs tors. theta energy: -21.270
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: 6, replica: 7
=====================================
Write number: 403
Temperature: 1.221429
Total energy: -281.814880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.814880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.906347 (E_RNA)
where:
Base-Base interactions energy: -199.006
where: short stacking energy: -79.141
Base-Backbone interact. energy: -0.256
local terms energy: -82.644019
where:
bonds (distance) C4'-P energy: -14.624
bonds (distance) P-C4' energy: -17.762
flat angles C4'-P-C4' energy: -15.480
flat angles P-C4'-P energy: -15.075
tors. eta vs tors. theta energy: -19.702
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: 7, replica: 1
=====================================
Write number: 403
Temperature: 1.285714
Total energy: -272.183123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.183123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.627851 (E_RNA)
where:
Base-Base interactions energy: -202.139
where: short stacking energy: -73.798
Base-Backbone interact. energy: -0.448
local terms energy: -70.040915
where:
bonds (distance) C4'-P energy: -19.269
bonds (distance) P-C4' energy: -10.744
flat angles C4'-P-C4' energy: -16.844
flat angles P-C4'-P energy: -7.557
tors. eta vs tors. theta energy: -15.627
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: 8, replica: 2
=====================================
Write number: 403
Temperature: 1.350000
Total energy: -283.254403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.254403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.320201 (E_RNA)
where:
Base-Base interactions energy: -201.729
where: short stacking energy: -75.963
Base-Backbone interact. energy: -0.414
local terms energy: -81.177763
where:
bonds (distance) C4'-P energy: -19.592
bonds (distance) P-C4' energy: -15.125
flat angles C4'-P-C4' energy: -16.676
flat angles P-C4'-P energy: -12.057
tors. eta vs tors. theta energy: -17.728
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: 1, replica: 8
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -350.582620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.582620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.619301 (E_RNA)
where:
Base-Base interactions energy: -246.748
where: short stacking energy: -91.129
Base-Backbone interact. energy: -0.459
local terms energy: -103.412032
where:
bonds (distance) C4'-P energy: -20.145
bonds (distance) P-C4' energy: -23.014
flat angles C4'-P-C4' energy: -25.276
flat angles P-C4'-P energy: -13.078
tors. eta vs tors. theta energy: -21.898
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 404
Temperature: 0.964286
Total energy: -312.961448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.961448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.143136 (E_RNA)
where:
Base-Base interactions energy: -216.560
where: short stacking energy: -83.722
Base-Backbone interact. energy: -0.720
local terms energy: -95.863174
where:
bonds (distance) C4'-P energy: -14.313
bonds (distance) P-C4' energy: -19.811
flat angles C4'-P-C4' energy: -20.812
flat angles P-C4'-P energy: -18.165
tors. eta vs tors. theta energy: -22.762
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 404
Temperature: 1.028571
Total energy: -321.283492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.283492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.367547 (E_RNA)
where:
Base-Base interactions energy: -231.749
where: short stacking energy: -91.530
Base-Backbone interact. energy: -0.353
local terms energy: -89.266027
where:
bonds (distance) C4'-P energy: -17.100
bonds (distance) P-C4' energy: -14.431
flat angles C4'-P-C4' energy: -17.931
flat angles P-C4'-P energy: -13.804
tors. eta vs tors. theta energy: -26.001
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: 4
=====================================
Write number: 404
Temperature: 1.092857
Total energy: -314.419206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.419206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.465704 (E_RNA)
where:
Base-Base interactions energy: -228.427
where: short stacking energy: -92.594
Base-Backbone interact. energy: -0.198
local terms energy: -85.841154
where:
bonds (distance) C4'-P energy: -20.170
bonds (distance) P-C4' energy: -15.130
flat angles C4'-P-C4' energy: -19.169
flat angles P-C4'-P energy: -10.269
tors. eta vs tors. theta energy: -21.102
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: 3
=====================================
Write number: 404
Temperature: 1.157143
Total energy: -309.482241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.482241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.576656 (E_RNA)
where:
Base-Base interactions energy: -219.752
where: short stacking energy: -87.826
Base-Backbone interact. energy: -0.375
local terms energy: -89.450246
where:
bonds (distance) C4'-P energy: -10.097
bonds (distance) P-C4' energy: -20.271
flat angles C4'-P-C4' energy: -21.039
flat angles P-C4'-P energy: -15.046
tors. eta vs tors. theta energy: -22.997
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: 7
=====================================
Write number: 404
Temperature: 1.221429
Total energy: -268.107587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.107587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.234471 (E_RNA)
where:
Base-Base interactions energy: -195.741
where: short stacking energy: -73.601
Base-Backbone interact. energy: 0.553
local terms energy: -73.046483
where:
bonds (distance) C4'-P energy: -11.692
bonds (distance) P-C4' energy: -12.334
flat angles C4'-P-C4' energy: -22.005
flat angles P-C4'-P energy: -9.449
tors. eta vs tors. theta energy: -17.566
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: 7, replica: 2
=====================================
Write number: 404
Temperature: 1.285714
Total energy: -284.722222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.722222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.929929 (E_RNA)
where:
Base-Base interactions energy: -199.907
where: short stacking energy: -79.973
Base-Backbone interact. energy: -0.991
local terms energy: -84.031671
where:
bonds (distance) C4'-P energy: -19.187
bonds (distance) P-C4' energy: -15.678
flat angles C4'-P-C4' energy: -19.079
flat angles P-C4'-P energy: -8.897
tors. eta vs tors. theta energy: -21.190
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: 404
Temperature: 1.350000
Total energy: -274.690600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.690600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.965260 (E_RNA)
where:
Base-Base interactions energy: -200.626
where: short stacking energy: -69.331
Base-Backbone interact. energy: 0.060
local terms energy: -74.399605
where:
bonds (distance) C4'-P energy: -9.738
bonds (distance) P-C4' energy: -19.323
flat angles C4'-P-C4' energy: -17.499
flat angles P-C4'-P energy: -10.789
tors. eta vs tors. theta energy: -17.051
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: 1, replica: 8
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -339.352190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.352190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.402553 (E_RNA)
where:
Base-Base interactions energy: -239.802
where: short stacking energy: -95.477
Base-Backbone interact. energy: -0.511
local terms energy: -99.089713
where:
bonds (distance) C4'-P energy: -22.452
bonds (distance) P-C4' energy: -17.731
flat angles C4'-P-C4' energy: -20.189
flat angles P-C4'-P energy: -15.078
tors. eta vs tors. theta energy: -23.639
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: 6
=====================================
Write number: 405
Temperature: 0.964286
Total energy: -320.372416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.372416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.498081 (E_RNA)
where:
Base-Base interactions energy: -226.159
where: short stacking energy: -88.824
Base-Backbone interact. energy: -0.903
local terms energy: -93.436486
where:
bonds (distance) C4'-P energy: -17.873
bonds (distance) P-C4' energy: -17.984
flat angles C4'-P-C4' energy: -15.353
flat angles P-C4'-P energy: -14.434
tors. eta vs tors. theta energy: -27.794
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 405
Temperature: 1.028571
Total energy: -304.686274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.686274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.773877 (E_RNA)
where:
Base-Base interactions energy: -213.288
where: short stacking energy: -89.388
Base-Backbone interact. energy: -0.575
local terms energy: -90.911041
where:
bonds (distance) C4'-P energy: -12.837
bonds (distance) P-C4' energy: -22.197
flat angles C4'-P-C4' energy: -20.386
flat angles P-C4'-P energy: -13.874
tors. eta vs tors. theta energy: -21.617
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: 3
=====================================
Write number: 405
Temperature: 1.092857
Total energy: -312.202209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.202209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.225023 (E_RNA)
where:
Base-Base interactions energy: -219.210
where: short stacking energy: -92.803
Base-Backbone interact. energy: -0.458
local terms energy: -92.557316
where:
bonds (distance) C4'-P energy: -16.192
bonds (distance) P-C4' energy: -15.915
flat angles C4'-P-C4' energy: -20.337
flat angles P-C4'-P energy: -15.993
tors. eta vs tors. theta energy: -24.120
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: 5, replica: 4
=====================================
Write number: 405
Temperature: 1.157143
Total energy: -288.843040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.843040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.038719 (E_RNA)
where:
Base-Base interactions energy: -205.785
where: short stacking energy: -76.038
Base-Backbone interact. energy: 0.279
local terms energy: -83.532491
where:
bonds (distance) C4'-P energy: -12.604
bonds (distance) P-C4' energy: -17.637
flat angles C4'-P-C4' energy: -21.237
flat angles P-C4'-P energy: -13.697
tors. eta vs tors. theta energy: -18.357
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: 2
=====================================
Write number: 405
Temperature: 1.221429
Total energy: -288.604943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.604943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.191426 (E_RNA)
where:
Base-Base interactions energy: -207.595
where: short stacking energy: -89.356
Base-Backbone interact. energy: 0.160
local terms energy: -81.756212
where:
bonds (distance) C4'-P energy: -17.314
bonds (distance) P-C4' energy: -17.748
flat angles C4'-P-C4' energy: -13.793
flat angles P-C4'-P energy: -12.931
tors. eta vs tors. theta energy: -19.970
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 405
Temperature: 1.285714
Total energy: -259.387013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.387013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.573777 (E_RNA)
where:
Base-Base interactions energy: -184.323
where: short stacking energy: -72.953
Base-Backbone interact. energy: 1.878
local terms energy: -77.128488
where:
bonds (distance) C4'-P energy: -13.900
bonds (distance) P-C4' energy: -15.722
flat angles C4'-P-C4' energy: -15.159
flat angles P-C4'-P energy: -13.830
tors. eta vs tors. theta energy: -18.517
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: 8, replica: 1
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -274.879778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.879778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.010845 (E_RNA)
where:
Base-Base interactions energy: -202.673
where: short stacking energy: -78.026
Base-Backbone interact. energy: 3.076
local terms energy: -75.414008
where:
bonds (distance) C4'-P energy: -11.438
bonds (distance) P-C4' energy: -13.724
flat angles C4'-P-C4' energy: -18.275
flat angles P-C4'-P energy: -12.389
tors. eta vs tors. theta energy: -19.588
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: 1, replica: 8
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -343.152599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.152599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.172862 (E_RNA)
where:
Base-Base interactions energy: -250.539
where: short stacking energy: -101.682
Base-Backbone interact. energy: 1.526
local terms energy: -94.159916
where:
bonds (distance) C4'-P energy: -19.148
bonds (distance) P-C4' energy: -18.310
flat angles C4'-P-C4' energy: -23.881
flat angles P-C4'-P energy: -10.077
tors. eta vs tors. theta energy: -22.744
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: 6
=====================================
Write number: 406
Temperature: 0.964286
Total energy: -339.299257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.299257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.399212 (E_RNA)
where:
Base-Base interactions energy: -239.907
where: short stacking energy: -98.338
Base-Backbone interact. energy: -0.568
local terms energy: -98.923866
where:
bonds (distance) C4'-P energy: -15.221
bonds (distance) P-C4' energy: -21.777
flat angles C4'-P-C4' energy: -21.445
flat angles P-C4'-P energy: -11.811
tors. eta vs tors. theta energy: -28.670
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: 3
=====================================
Write number: 406
Temperature: 1.028571
Total energy: -321.511948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.511948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.590137 (E_RNA)
where:
Base-Base interactions energy: -239.051
where: short stacking energy: -95.107
Base-Backbone interact. energy: -0.401
local terms energy: -82.138199
where:
bonds (distance) C4'-P energy: -11.312
bonds (distance) P-C4' energy: -16.808
flat angles C4'-P-C4' energy: -17.298
flat angles P-C4'-P energy: -14.037
tors. eta vs tors. theta energy: -22.683
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: 5
=====================================
Write number: 406
Temperature: 1.092857
Total energy: -306.432688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.432688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.439385 (E_RNA)
where:
Base-Base interactions energy: -212.103
where: short stacking energy: -81.762
Base-Backbone interact. energy: -0.537
local terms energy: -93.799807
where:
bonds (distance) C4'-P energy: -19.683
bonds (distance) P-C4' energy: -19.126
flat angles C4'-P-C4' energy: -18.462
flat angles P-C4'-P energy: -16.004
tors. eta vs tors. theta energy: -20.525
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: 2
=====================================
Write number: 406
Temperature: 1.157143
Total energy: -285.896578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.896578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.991113 (E_RNA)
where:
Base-Base interactions energy: -214.962
where: short stacking energy: -82.425
Base-Backbone interact. energy: -0.941
local terms energy: -70.088131
where:
bonds (distance) C4'-P energy: -13.650
bonds (distance) P-C4' energy: -15.682
flat angles C4'-P-C4' energy: -17.301
flat angles P-C4'-P energy: -7.886
tors. eta vs tors. theta energy: -15.570
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: 6, replica: 4
=====================================
Write number: 406
Temperature: 1.221429
Total energy: -292.498223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.498223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.756254 (E_RNA)
where:
Base-Base interactions energy: -200.925
where: short stacking energy: -76.052
Base-Backbone interact. energy: -1.152
local terms energy: -90.678970
where:
bonds (distance) C4'-P energy: -20.958
bonds (distance) P-C4' energy: -22.476
flat angles C4'-P-C4' energy: -17.468
flat angles P-C4'-P energy: -10.166
tors. eta vs tors. theta energy: -19.612
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: -273.790638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.790638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.863310 (E_RNA)
where:
Base-Base interactions energy: -201.761
where: short stacking energy: -77.432
Base-Backbone interact. energy: -0.380
local terms energy: -71.722460
where:
bonds (distance) C4'-P energy: -17.107
bonds (distance) P-C4' energy: -10.934
flat angles C4'-P-C4' energy: -12.659
flat angles P-C4'-P energy: -13.913
tors. eta vs tors. theta energy: -17.110
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: 8, replica: 7
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -265.320847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.320847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.402007 (E_RNA)
where:
Base-Base interactions energy: -186.312
where: short stacking energy: -66.858
Base-Backbone interact. energy: -1.093
local terms energy: -77.996547
where:
bonds (distance) C4'-P energy: -17.190
bonds (distance) P-C4' energy: -17.517
flat angles C4'-P-C4' energy: -21.830
flat angles P-C4'-P energy: -9.349
tors. eta vs tors. theta energy: -12.110
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: 1, replica: 8
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -337.013255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.013255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.073846 (E_RNA)
where:
Base-Base interactions energy: -246.955
where: short stacking energy: -95.322
Base-Backbone interact. energy: -0.401
local terms energy: -89.717732
where:
bonds (distance) C4'-P energy: -21.008
bonds (distance) P-C4' energy: -16.405
flat angles C4'-P-C4' energy: -21.208
flat angles P-C4'-P energy: -9.254
tors. eta vs tors. theta energy: -21.842
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: 6
=====================================
Write number: 407
Temperature: 0.964286
Total energy: -331.066482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.066482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.093223 (E_RNA)
where:
Base-Base interactions energy: -238.640
where: short stacking energy: -93.757
Base-Backbone interact. energy: -0.645
local terms energy: -91.807922
where:
bonds (distance) C4'-P energy: -19.534
bonds (distance) P-C4' energy: -19.052
flat angles C4'-P-C4' energy: -17.983
flat angles P-C4'-P energy: -12.483
tors. eta vs tors. theta energy: -22.756
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: 3
=====================================
Write number: 407
Temperature: 1.028571
Total energy: -322.342504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.342504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.443134 (E_RNA)
where:
Base-Base interactions energy: -233.129
where: short stacking energy: -95.882
Base-Backbone interact. energy: -0.827
local terms energy: -88.486504
where:
bonds (distance) C4'-P energy: -14.226
bonds (distance) P-C4' energy: -15.605
flat angles C4'-P-C4' energy: -22.718
flat angles P-C4'-P energy: -13.178
tors. eta vs tors. theta energy: -22.760
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: 5
=====================================
Write number: 407
Temperature: 1.092857
Total energy: -323.052740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.052740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.177348 (E_RNA)
where:
Base-Base interactions energy: -227.379
where: short stacking energy: -90.240
Base-Backbone interact. energy: -0.441
local terms energy: -95.356987
where:
bonds (distance) C4'-P energy: -16.800
bonds (distance) P-C4' energy: -16.928
flat angles C4'-P-C4' energy: -20.345
flat angles P-C4'-P energy: -17.255
tors. eta vs tors. theta energy: -24.029
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: 2
=====================================
Write number: 407
Temperature: 1.157143
Total energy: -286.229149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.229149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.356338 (E_RNA)
where:
Base-Base interactions energy: -204.433
where: short stacking energy: -71.020
Base-Backbone interact. energy: -0.462
local terms energy: -81.460913
where:
bonds (distance) C4'-P energy: -14.421
bonds (distance) P-C4' energy: -14.140
flat angles C4'-P-C4' energy: -21.127
flat angles P-C4'-P energy: -15.176
tors. eta vs tors. theta energy: -16.598
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: 407
Temperature: 1.221429
Total energy: -298.478507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.478507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.616371 (E_RNA)
where:
Base-Base interactions energy: -217.849
where: short stacking energy: -84.426
Base-Backbone interact. energy: -0.398
local terms energy: -80.369399
where:
bonds (distance) C4'-P energy: -10.251
bonds (distance) P-C4' energy: -15.813
flat angles C4'-P-C4' energy: -17.788
flat angles P-C4'-P energy: -15.784
tors. eta vs tors. theta energy: -20.734
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 407
Temperature: 1.285714
Total energy: -293.473884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.473884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.063971 (E_RNA)
where:
Base-Base interactions energy: -202.772
where: short stacking energy: -77.452
Base-Backbone interact. energy: -0.731
local terms energy: -90.561339
where:
bonds (distance) C4'-P energy: -13.657
bonds (distance) P-C4' energy: -20.023
flat angles C4'-P-C4' energy: -21.061
flat angles P-C4'-P energy: -13.110
tors. eta vs tors. theta energy: -22.710
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -252.975445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.975445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.096613 (E_RNA)
where:
Base-Base interactions energy: -180.183
where: short stacking energy: -55.779
Base-Backbone interact. energy: 2.001
local terms energy: -74.914819
where:
bonds (distance) C4'-P energy: -13.526
bonds (distance) P-C4' energy: -19.274
flat angles C4'-P-C4' energy: -15.854
flat angles P-C4'-P energy: -15.418
tors. eta vs tors. theta energy: -10.842
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: 6
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -334.200373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.200373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.271891 (E_RNA)
where:
Base-Base interactions energy: -235.134
where: short stacking energy: -98.220
Base-Backbone interact. energy: -0.977
local terms energy: -98.161554
where:
bonds (distance) C4'-P energy: -18.536
bonds (distance) P-C4' energy: -19.302
flat angles C4'-P-C4' energy: -22.066
flat angles P-C4'-P energy: -16.238
tors. eta vs tors. theta energy: -22.019
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: 408
Temperature: 0.964286
Total energy: -339.915360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.915360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.019455 (E_RNA)
where:
Base-Base interactions energy: -249.107
where: short stacking energy: -105.130
Base-Backbone interact. energy: 0.334
local terms energy: -91.246514
where:
bonds (distance) C4'-P energy: -16.925
bonds (distance) P-C4' energy: -17.399
flat angles C4'-P-C4' energy: -20.270
flat angles P-C4'-P energy: -13.320
tors. eta vs tors. theta energy: -23.333
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: 408
Temperature: 1.028571
Total energy: -322.989681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.989681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.158098 (E_RNA)
where:
Base-Base interactions energy: -230.846
where: short stacking energy: -90.722
Base-Backbone interact. energy: -0.613
local terms energy: -91.699762
where:
bonds (distance) C4'-P energy: -19.763
bonds (distance) P-C4' energy: -12.659
flat angles C4'-P-C4' energy: -22.203
flat angles P-C4'-P energy: -16.310
tors. eta vs tors. theta energy: -20.764
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: 4, replica: 3
=====================================
Write number: 408
Temperature: 1.092857
Total energy: -304.229827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.229827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.298833 (E_RNA)
where:
Base-Base interactions energy: -223.829
where: short stacking energy: -80.383
Base-Backbone interact. energy: -0.776
local terms energy: -79.694028
where:
bonds (distance) C4'-P energy: -12.711
bonds (distance) P-C4' energy: -20.669
flat angles C4'-P-C4' energy: -15.469
flat angles P-C4'-P energy: -10.232
tors. eta vs tors. theta energy: -20.612
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: 5, replica: 1
=====================================
Write number: 408
Temperature: 1.157143
Total energy: -298.011650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.011650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.101728 (E_RNA)
where:
Base-Base interactions energy: -217.248
where: short stacking energy: -79.934
Base-Backbone interact. energy: -0.421
local terms energy: -80.433164
where:
bonds (distance) C4'-P energy: -15.141
bonds (distance) P-C4' energy: -18.149
flat angles C4'-P-C4' energy: -13.867
flat angles P-C4'-P energy: -13.294
tors. eta vs tors. theta energy: -19.982
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: 2
=====================================
Write number: 408
Temperature: 1.221429
Total energy: -296.480265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.480265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.649919 (E_RNA)
where:
Base-Base interactions energy: -212.488
where: short stacking energy: -74.404
Base-Backbone interact. energy: -0.868
local terms energy: -83.293866
where:
bonds (distance) C4'-P energy: -19.512
bonds (distance) P-C4' energy: -16.984
flat angles C4'-P-C4' energy: -16.756
flat angles P-C4'-P energy: -12.796
tors. eta vs tors. theta energy: -17.246
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: 7, replica: 4
=====================================
Write number: 408
Temperature: 1.285714
Total energy: -293.052183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.052183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.222310 (E_RNA)
where:
Base-Base interactions energy: -215.035
where: short stacking energy: -81.123
Base-Backbone interact. energy: 2.129
local terms energy: -80.316366
where:
bonds (distance) C4'-P energy: -15.520
bonds (distance) P-C4' energy: -17.278
flat angles C4'-P-C4' energy: -20.852
flat angles P-C4'-P energy: -7.869
tors. eta vs tors. theta energy: -18.798
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: 8, replica: 7
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -265.904974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.904974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.985142 (E_RNA)
where:
Base-Base interactions energy: -182.876
where: short stacking energy: -66.506
Base-Backbone interact. energy: 0.659
local terms energy: -83.767796
where:
bonds (distance) C4'-P energy: -18.996
bonds (distance) P-C4' energy: -17.695
flat angles C4'-P-C4' energy: -19.133
flat angles P-C4'-P energy: -12.320
tors. eta vs tors. theta energy: -15.623
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: 1, replica: 6
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -332.827215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.827215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.829183 (E_RNA)
where:
Base-Base interactions energy: -237.170
where: short stacking energy: -97.974
Base-Backbone interact. energy: -0.578
local terms energy: -95.081774
where:
bonds (distance) C4'-P energy: -17.253
bonds (distance) P-C4' energy: -19.619
flat angles C4'-P-C4' energy: -20.312
flat angles P-C4'-P energy: -12.750
tors. eta vs tors. theta energy: -25.148
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: 5
=====================================
Write number: 409
Temperature: 0.964286
Total energy: -336.321332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.321332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.577528 (E_RNA)
where:
Base-Base interactions energy: -235.315
where: short stacking energy: -98.423
Base-Backbone interact. energy: -0.764
local terms energy: -100.498077
where:
bonds (distance) C4'-P energy: -16.379
bonds (distance) P-C4' energy: -20.845
flat angles C4'-P-C4' energy: -22.508
flat angles P-C4'-P energy: -16.567
tors. eta vs tors. theta energy: -24.199
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: 8
=====================================
Write number: 409
Temperature: 1.028571
Total energy: -334.740776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.740776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.100107 (E_RNA)
where:
Base-Base interactions energy: -235.292
where: short stacking energy: -97.045
Base-Backbone interact. energy: 0.078
local terms energy: -99.885988
where:
bonds (distance) C4'-P energy: -18.883
bonds (distance) P-C4' energy: -22.170
flat angles C4'-P-C4' energy: -22.256
flat angles P-C4'-P energy: -13.663
tors. eta vs tors. theta energy: -22.915
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: 4, replica: 1
=====================================
Write number: 409
Temperature: 1.092857
Total energy: -317.242975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.242975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.309185 (E_RNA)
where:
Base-Base interactions energy: -239.661
where: short stacking energy: -92.087
Base-Backbone interact. energy: -0.236
local terms energy: -77.411325
where:
bonds (distance) C4'-P energy: -14.970
bonds (distance) P-C4' energy: -18.144
flat angles C4'-P-C4' energy: -15.468
flat angles P-C4'-P energy: -9.416
tors. eta vs tors. theta energy: -19.413
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 409
Temperature: 1.157143
Total energy: -301.315268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.315268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.399067 (E_RNA)
where:
Base-Base interactions energy: -215.514
where: short stacking energy: -92.609
Base-Backbone interact. energy: -0.232
local terms energy: -85.653193
where:
bonds (distance) C4'-P energy: -18.085
bonds (distance) P-C4' energy: -21.256
flat angles C4'-P-C4' energy: -13.629
flat angles P-C4'-P energy: -9.085
tors. eta vs tors. theta energy: -23.599
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: 6, replica: 4
=====================================
Write number: 409
Temperature: 1.221429
Total energy: -297.553456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.553456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.771912 (E_RNA)
where:
Base-Base interactions energy: -205.915
where: short stacking energy: -88.255
Base-Backbone interact. energy: -0.602
local terms energy: -91.254645
where:
bonds (distance) C4'-P energy: -14.749
bonds (distance) P-C4' energy: -17.421
flat angles C4'-P-C4' energy: -20.098
flat angles P-C4'-P energy: -16.974
tors. eta vs tors. theta energy: -22.013
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: 2
=====================================
Write number: 409
Temperature: 1.285714
Total energy: -295.313029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.313029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.622448 (E_RNA)
where:
Base-Base interactions energy: -210.868
where: short stacking energy: -79.722
Base-Backbone interact. energy: 0.210
local terms energy: -84.964465
where:
bonds (distance) C4'-P energy: -14.628
bonds (distance) P-C4' energy: -18.919
flat angles C4'-P-C4' energy: -19.238
flat angles P-C4'-P energy: -12.288
tors. eta vs tors. theta energy: -19.892
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: 8, replica: 7
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -246.214695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.214695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.350437 (E_RNA)
where:
Base-Base interactions energy: -182.122
where: short stacking energy: -70.713
Base-Backbone interact. energy: -0.229
local terms energy: -64.000330
where:
bonds (distance) C4'-P energy: -11.236
bonds (distance) P-C4' energy: -11.026
flat angles C4'-P-C4' energy: -16.518
flat angles P-C4'-P energy: -9.982
tors. eta vs tors. theta energy: -15.238
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: 1, replica: 5
=====================================
Write number: 410
Temperature: 0.900000
Total energy: -330.513608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.513608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.587961 (E_RNA)
where:
Base-Base interactions energy: -237.936
where: short stacking energy: -96.252
Base-Backbone interact. energy: -0.306
local terms energy: -92.345924
where:
bonds (distance) C4'-P energy: -21.413
bonds (distance) P-C4' energy: -18.978
flat angles C4'-P-C4' energy: -20.528
flat angles P-C4'-P energy: -11.811
tors. eta vs tors. theta energy: -19.617
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: 6
=====================================
Write number: 410
Temperature: 0.964286
Total energy: -322.964867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.964867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.085833 (E_RNA)
where:
Base-Base interactions energy: -230.072
where: short stacking energy: -90.514
Base-Backbone interact. energy: 2.904
local terms energy: -95.917737
where:
bonds (distance) C4'-P energy: -16.653
bonds (distance) P-C4' energy: -17.741
flat angles C4'-P-C4' energy: -19.570
flat angles P-C4'-P energy: -15.447
tors. eta vs tors. theta energy: -26.508
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 410
Temperature: 1.028571
Total energy: -315.180572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.180572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.275990 (E_RNA)
where:
Base-Base interactions energy: -222.101
where: short stacking energy: -83.950
Base-Backbone interact. energy: -0.315
local terms energy: -92.860338
where:
bonds (distance) C4'-P energy: -17.432
bonds (distance) P-C4' energy: -18.520
flat angles C4'-P-C4' energy: -16.909
flat angles P-C4'-P energy: -18.541
tors. eta vs tors. theta energy: -21.458
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 410
Temperature: 1.092857
Total energy: -322.354302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.354302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.445005 (E_RNA)
where:
Base-Base interactions energy: -229.799
where: short stacking energy: -94.656
Base-Backbone interact. energy: -0.576
local terms energy: -92.070174
where:
bonds (distance) C4'-P energy: -16.267
bonds (distance) P-C4' energy: -17.970
flat angles C4'-P-C4' energy: -17.785
flat angles P-C4'-P energy: -16.150
tors. eta vs tors. theta energy: -23.898
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: 4
=====================================
Write number: 410
Temperature: 1.157143
Total energy: -304.788355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.788355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.949123 (E_RNA)
where:
Base-Base interactions energy: -218.970
where: short stacking energy: -89.736
Base-Backbone interact. energy: 1.573
local terms energy: -87.552507
where:
bonds (distance) C4'-P energy: -14.603
bonds (distance) P-C4' energy: -17.303
flat angles C4'-P-C4' energy: -17.045
flat angles P-C4'-P energy: -16.278
tors. eta vs tors. theta energy: -22.324
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: 6, replica: 3
=====================================
Write number: 410
Temperature: 1.221429
Total energy: -293.356185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.356185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.414382 (E_RNA)
where:
Base-Base interactions energy: -205.838
where: short stacking energy: -80.331
Base-Backbone interact. energy: 0.549
local terms energy: -88.124998
where:
bonds (distance) C4'-P energy: -18.009
bonds (distance) P-C4' energy: -14.697
flat angles C4'-P-C4' energy: -21.073
flat angles P-C4'-P energy: -14.150
tors. eta vs tors. theta energy: -20.197
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: 7, replica: 2
=====================================
Write number: 410
Temperature: 1.285714
Total energy: -278.643800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.643800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.766588 (E_RNA)
where:
Base-Base interactions energy: -206.633
where: short stacking energy: -74.446
Base-Backbone interact. energy: -0.134
local terms energy: -71.999798
where:
bonds (distance) C4'-P energy: -14.617
bonds (distance) P-C4' energy: -11.772
flat angles C4'-P-C4' energy: -16.778
flat angles P-C4'-P energy: -10.866
tors. eta vs tors. theta energy: -17.967
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: 7
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -253.481400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.481400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.792367 (E_RNA)
where:
Base-Base interactions energy: -180.804
where: short stacking energy: -70.328
Base-Backbone interact. energy: 0.589
local terms energy: -73.577158
where:
bonds (distance) C4'-P energy: -12.221
bonds (distance) P-C4' energy: -12.627
flat angles C4'-P-C4' energy: -15.295
flat angles P-C4'-P energy: -12.037
tors. eta vs tors. theta energy: -21.397
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: 1, replica: 5
=====================================
Write number: 411
Temperature: 0.900000
Total energy: -325.151770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.151770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.333845 (E_RNA)
where:
Base-Base interactions energy: -232.071
where: short stacking energy: -86.813
Base-Backbone interact. energy: -0.360
local terms energy: -92.903202
where:
bonds (distance) C4'-P energy: -18.441
bonds (distance) P-C4' energy: -18.018
flat angles C4'-P-C4' energy: -20.016
flat angles P-C4'-P energy: -13.446
tors. eta vs tors. theta energy: -22.982
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: 6
=====================================
Write number: 411
Temperature: 0.964286
Total energy: -337.126508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.126508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.331861 (E_RNA)
where:
Base-Base interactions energy: -238.431
where: short stacking energy: -92.442
Base-Backbone interact. energy: -1.273
local terms energy: -97.628601
where:
bonds (distance) C4'-P energy: -16.718
bonds (distance) P-C4' energy: -20.135
flat angles C4'-P-C4' energy: -21.739
flat angles P-C4'-P energy: -13.811
tors. eta vs tors. theta energy: -25.226
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: 1
=====================================
Write number: 411
Temperature: 1.028571
Total energy: -315.496790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.496790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.768087 (E_RNA)
where:
Base-Base interactions energy: -235.445
where: short stacking energy: -86.932
Base-Backbone interact. energy: -0.326
local terms energy: -79.997016
where:
bonds (distance) C4'-P energy: -16.433
bonds (distance) P-C4' energy: -14.667
flat angles C4'-P-C4' energy: -12.689
flat angles P-C4'-P energy: -14.364
tors. eta vs tors. theta energy: -21.843
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: 8
=====================================
Write number: 411
Temperature: 1.092857
Total energy: -332.889932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.889932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.102859 (E_RNA)
where:
Base-Base interactions energy: -235.590
where: short stacking energy: -95.010
Base-Backbone interact. energy: -0.493
local terms energy: -97.019382
where:
bonds (distance) C4'-P energy: -18.790
bonds (distance) P-C4' energy: -20.627
flat angles C4'-P-C4' energy: -21.594
flat angles P-C4'-P energy: -11.066
tors. eta vs tors. theta energy: -24.943
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: 4
=====================================
Write number: 411
Temperature: 1.157143
Total energy: -302.896148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.896148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.976353 (E_RNA)
where:
Base-Base interactions energy: -222.999
where: short stacking energy: -90.966
Base-Backbone interact. energy: 0.505
local terms energy: -80.482537
where:
bonds (distance) C4'-P energy: -9.883
bonds (distance) P-C4' energy: -19.528
flat angles C4'-P-C4' energy: -19.687
flat angles P-C4'-P energy: -10.580
tors. eta vs tors. theta energy: -20.804
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: 2
=====================================
Write number: 411
Temperature: 1.221429
Total energy: -280.356221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.356221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.753924 (E_RNA)
where:
Base-Base interactions energy: -203.876
where: short stacking energy: -75.961
Base-Backbone interact. energy: -0.338
local terms energy: -76.540557
where:
bonds (distance) C4'-P energy: -16.655
bonds (distance) P-C4' energy: -15.593
flat angles C4'-P-C4' energy: -20.326
flat angles P-C4'-P energy: -7.343
tors. eta vs tors. theta energy: -16.623
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 411
Temperature: 1.285714
Total energy: -283.444355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.444355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.909588 (E_RNA)
where:
Base-Base interactions energy: -196.591
where: short stacking energy: -67.396
Base-Backbone interact. energy: -1.461
local terms energy: -85.857909
where:
bonds (distance) C4'-P energy: -13.760
bonds (distance) P-C4' energy: -22.762
flat angles C4'-P-C4' energy: -13.726
flat angles P-C4'-P energy: -13.823
tors. eta vs tors. theta energy: -21.787
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -266.506832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.506832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.511986 (E_RNA)
where:
Base-Base interactions energy: -184.026
where: short stacking energy: -69.034
Base-Backbone interact. energy: -0.510
local terms energy: -81.976303
where:
bonds (distance) C4'-P energy: -14.268
bonds (distance) P-C4' energy: -19.747
flat angles C4'-P-C4' energy: -18.308
flat angles P-C4'-P energy: -8.887
tors. eta vs tors. theta energy: -20.766
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: 6
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -330.422455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.422455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.555798 (E_RNA)
where:
Base-Base interactions energy: -225.378
where: short stacking energy: -92.234
Base-Backbone interact. energy: -0.977
local terms energy: -104.201320
where:
bonds (distance) C4'-P energy: -21.114
bonds (distance) P-C4' energy: -20.143
flat angles C4'-P-C4' energy: -22.943
flat angles P-C4'-P energy: -14.853
tors. eta vs tors. theta energy: -25.148
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: 5
=====================================
Write number: 412
Temperature: 0.964286
Total energy: -336.921955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.921955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.184719 (E_RNA)
where:
Base-Base interactions energy: -234.245
where: short stacking energy: -93.981
Base-Backbone interact. energy: -0.380
local terms energy: -102.560097
where:
bonds (distance) C4'-P energy: -22.345
bonds (distance) P-C4' energy: -22.796
flat angles C4'-P-C4' energy: -20.510
flat angles P-C4'-P energy: -13.539
tors. eta vs tors. theta energy: -23.370
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 412
Temperature: 1.028571
Total energy: -328.986944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.986944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.038941 (E_RNA)
where:
Base-Base interactions energy: -247.144
where: short stacking energy: -94.158
Base-Backbone interact. energy: 0.079
local terms energy: -81.973881
where:
bonds (distance) C4'-P energy: -18.478
bonds (distance) P-C4' energy: -8.996
flat angles C4'-P-C4' energy: -17.654
flat angles P-C4'-P energy: -13.490
tors. eta vs tors. theta energy: -23.356
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: 1
=====================================
Write number: 412
Temperature: 1.092857
Total energy: -323.395975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.395975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.809545 (E_RNA)
where:
Base-Base interactions energy: -223.975
where: short stacking energy: -97.023
Base-Backbone interact. energy: -0.813
local terms energy: -99.021690
where:
bonds (distance) C4'-P energy: -17.447
bonds (distance) P-C4' energy: -24.139
flat angles C4'-P-C4' energy: -18.482
flat angles P-C4'-P energy: -14.606
tors. eta vs tors. theta energy: -24.348
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 412
Temperature: 1.157143
Total energy: -296.454164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.454164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.664247 (E_RNA)
where:
Base-Base interactions energy: -210.286
where: short stacking energy: -80.518
Base-Backbone interact. energy: -0.627
local terms energy: -85.751133
where:
bonds (distance) C4'-P energy: -17.539
bonds (distance) P-C4' energy: -14.707
flat angles C4'-P-C4' energy: -20.978
flat angles P-C4'-P energy: -16.264
tors. eta vs tors. theta energy: -16.263
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: 6, replica: 4
=====================================
Write number: 412
Temperature: 1.221429
Total energy: -295.041162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.041162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.198259 (E_RNA)
where:
Base-Base interactions energy: -206.882
where: short stacking energy: -73.492
Base-Backbone interact. energy: -0.307
local terms energy: -88.009426
where:
bonds (distance) C4'-P energy: -15.207
bonds (distance) P-C4' energy: -19.717
flat angles C4'-P-C4' energy: -19.847
flat angles P-C4'-P energy: -13.115
tors. eta vs tors. theta energy: -20.123
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: 412
Temperature: 1.285714
Total energy: -287.985942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.985942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.124522 (E_RNA)
where:
Base-Base interactions energy: -203.918
where: short stacking energy: -73.893
Base-Backbone interact. energy: 0.991
local terms energy: -85.197731
where:
bonds (distance) C4'-P energy: -13.060
bonds (distance) P-C4' energy: -22.700
flat angles C4'-P-C4' energy: -14.597
flat angles P-C4'-P energy: -12.891
tors. eta vs tors. theta energy: -21.949
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: 7
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -273.649349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.649349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.032628 (E_RNA)
where:
Base-Base interactions energy: -182.868
where: short stacking energy: -71.915
Base-Backbone interact. energy: -1.424
local terms energy: -89.739758
where:
bonds (distance) C4'-P energy: -19.278
bonds (distance) P-C4' energy: -15.354
flat angles C4'-P-C4' energy: -24.279
flat angles P-C4'-P energy: -15.933
tors. eta vs tors. theta energy: -14.897
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: 1, replica: 6
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -337.453892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.453892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.677561 (E_RNA)
where:
Base-Base interactions energy: -243.141
where: short stacking energy: -95.504
Base-Backbone interact. energy: 1.608
local terms energy: -96.144810
where:
bonds (distance) C4'-P energy: -17.459
bonds (distance) P-C4' energy: -22.796
flat angles C4'-P-C4' energy: -18.676
flat angles P-C4'-P energy: -14.997
tors. eta vs tors. theta energy: -22.217
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 413
Temperature: 0.964286
Total energy: -331.934301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.934301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.934301 (E_RNA)
where:
Base-Base interactions energy: -237.602
where: short stacking energy: -97.053
Base-Backbone interact. energy: 0.016
local terms energy: -94.348212
where:
bonds (distance) C4'-P energy: -21.036
bonds (distance) P-C4' energy: -20.098
flat angles C4'-P-C4' energy: -16.197
flat angles P-C4'-P energy: -13.217
tors. eta vs tors. theta energy: -23.801
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: 413
Temperature: 1.028571
Total energy: -332.522317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.522317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.785082 (E_RNA)
where:
Base-Base interactions energy: -231.508
where: short stacking energy: -92.189
Base-Backbone interact. energy: 0.106
local terms energy: -101.383109
where:
bonds (distance) C4'-P energy: -22.051
bonds (distance) P-C4' energy: -21.722
flat angles C4'-P-C4' energy: -20.570
flat angles P-C4'-P energy: -13.415
tors. eta vs tors. theta energy: -23.626
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: 1
=====================================
Write number: 413
Temperature: 1.092857
Total energy: -317.216749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.216749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.257306 (E_RNA)
where:
Base-Base interactions energy: -225.423
where: short stacking energy: -93.233
Base-Backbone interact. energy: -1.292
local terms energy: -90.543173
where:
bonds (distance) C4'-P energy: -18.469
bonds (distance) P-C4' energy: -18.558
flat angles C4'-P-C4' energy: -18.736
flat angles P-C4'-P energy: -10.501
tors. eta vs tors. theta energy: -24.279
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: 2
=====================================
Write number: 413
Temperature: 1.157143
Total energy: -290.226399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.226399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.508057 (E_RNA)
where:
Base-Base interactions energy: -205.117
where: short stacking energy: -72.593
Base-Backbone interact. energy: -0.582
local terms energy: -84.808952
where:
bonds (distance) C4'-P energy: -19.024
bonds (distance) P-C4' energy: -15.557
flat angles C4'-P-C4' energy: -21.816
flat angles P-C4'-P energy: -13.049
tors. eta vs tors. theta energy: -15.362
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 413
Temperature: 1.221429
Total energy: -286.406573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.406573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.650165 (E_RNA)
where:
Base-Base interactions energy: -205.077
where: short stacking energy: -81.684
Base-Backbone interact. energy: -0.584
local terms energy: -80.988774
where:
bonds (distance) C4'-P energy: -14.872
bonds (distance) P-C4' energy: -19.465
flat angles C4'-P-C4' energy: -17.007
flat angles P-C4'-P energy: -10.683
tors. eta vs tors. theta energy: -18.963
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: 7, replica: 4
=====================================
Write number: 413
Temperature: 1.285714
Total energy: -294.491958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.491958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.547483 (E_RNA)
where:
Base-Base interactions energy: -219.158
where: short stacking energy: -86.576
Base-Backbone interact. energy: 0.371
local terms energy: -75.760771
where:
bonds (distance) C4'-P energy: -19.868
bonds (distance) P-C4' energy: -14.722
flat angles C4'-P-C4' energy: -14.797
flat angles P-C4'-P energy: -4.365
tors. eta vs tors. theta energy: -22.009
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: 7
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -258.801405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.801405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.981340 (E_RNA)
where:
Base-Base interactions energy: -189.333
where: short stacking energy: -62.806
Base-Backbone interact. energy: -0.875
local terms energy: -68.773434
where:
bonds (distance) C4'-P energy: -14.863
bonds (distance) P-C4' energy: -16.328
flat angles C4'-P-C4' energy: -19.982
flat angles P-C4'-P energy: -4.268
tors. eta vs tors. theta energy: -13.334
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: 1, replica: 6
=====================================
Write number: 414
Temperature: 0.900000
Total energy: -328.361632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.361632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.430168 (E_RNA)
where:
Base-Base interactions energy: -232.221
where: short stacking energy: -92.059
Base-Backbone interact. energy: -0.913
local terms energy: -95.296914
where:
bonds (distance) C4'-P energy: -15.329
bonds (distance) P-C4' energy: -19.598
flat angles C4'-P-C4' energy: -21.181
flat angles P-C4'-P energy: -16.484
tors. eta vs tors. theta energy: -22.705
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: 8
=====================================
Write number: 414
Temperature: 0.964286
Total energy: -328.719637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.719637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.797346 (E_RNA)
where:
Base-Base interactions energy: -244.466
where: short stacking energy: -96.656
Base-Backbone interact. energy: -0.357
local terms energy: -83.975013
where:
bonds (distance) C4'-P energy: -19.629
bonds (distance) P-C4' energy: -14.282
flat angles C4'-P-C4' energy: -16.580
flat angles P-C4'-P energy: -14.588
tors. eta vs tors. theta energy: -18.897
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 414
Temperature: 1.028571
Total energy: -319.157083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.157083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.301267 (E_RNA)
where:
Base-Base interactions energy: -226.184
where: short stacking energy: -89.413
Base-Backbone interact. energy: -0.919
local terms energy: -92.197947
where:
bonds (distance) C4'-P energy: -19.672
bonds (distance) P-C4' energy: -20.000
flat angles C4'-P-C4' energy: -17.374
flat angles P-C4'-P energy: -13.381
tors. eta vs tors. theta energy: -21.772
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: 1
=====================================
Write number: 414
Temperature: 1.092857
Total energy: -314.214952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.214952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.384066 (E_RNA)
where:
Base-Base interactions energy: -230.123
where: short stacking energy: -88.519
Base-Backbone interact. energy: -0.517
local terms energy: -83.744046
where:
bonds (distance) C4'-P energy: -12.114
bonds (distance) P-C4' energy: -14.659
flat angles C4'-P-C4' energy: -22.465
flat angles P-C4'-P energy: -13.776
tors. eta vs tors. theta energy: -20.730
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: 3
=====================================
Write number: 414
Temperature: 1.157143
Total energy: -291.420376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.420376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.526430 (E_RNA)
where:
Base-Base interactions energy: -212.140
where: short stacking energy: -73.784
Base-Backbone interact. energy: 0.419
local terms energy: -79.805070
where:
bonds (distance) C4'-P energy: -16.446
bonds (distance) P-C4' energy: -15.770
flat angles C4'-P-C4' energy: -20.532
flat angles P-C4'-P energy: -7.767
tors. eta vs tors. theta energy: -19.290
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: 6, replica: 2
=====================================
Write number: 414
Temperature: 1.221429
Total energy: -279.502354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.502354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.082394 (E_RNA)
where:
Base-Base interactions energy: -203.259
where: short stacking energy: -66.641
Base-Backbone interact. energy: -0.815
local terms energy: -76.008361
where:
bonds (distance) C4'-P energy: -15.679
bonds (distance) P-C4' energy: -14.960
flat angles C4'-P-C4' energy: -18.705
flat angles P-C4'-P energy: -9.219
tors. eta vs tors. theta energy: -17.445
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 414
Temperature: 1.285714
Total energy: -253.824614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.824614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.118882 (E_RNA)
where:
Base-Base interactions energy: -183.683
where: short stacking energy: -68.975
Base-Backbone interact. energy: -0.677
local terms energy: -69.759768
where:
bonds (distance) C4'-P energy: -14.721
bonds (distance) P-C4' energy: -18.947
flat angles C4'-P-C4' energy: -16.121
flat angles P-C4'-P energy: -6.774
tors. eta vs tors. theta energy: -13.197
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 414
Temperature: 1.350000
Total energy: -277.660681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.660681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.025911 (E_RNA)
where:
Base-Base interactions energy: -194.079
where: short stacking energy: -78.869
Base-Backbone interact. energy: -0.907
local terms energy: -83.039635
where:
bonds (distance) C4'-P energy: -19.186
bonds (distance) P-C4' energy: -15.545
flat angles C4'-P-C4' energy: -18.075
flat angles P-C4'-P energy: -10.174
tors. eta vs tors. theta energy: -20.059
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -329.466356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.466356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.491125 (E_RNA)
where:
Base-Base interactions energy: -234.693
where: short stacking energy: -92.954
Base-Backbone interact. energy: -1.452
local terms energy: -93.346416
where:
bonds (distance) C4'-P energy: -17.195
bonds (distance) P-C4' energy: -19.792
flat angles C4'-P-C4' energy: -18.102
flat angles P-C4'-P energy: -15.997
tors. eta vs tors. theta energy: -22.261
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: 8
=====================================
Write number: 415
Temperature: 0.964286
Total energy: -334.258421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.258421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.283889 (E_RNA)
where:
Base-Base interactions energy: -243.100
where: short stacking energy: -91.257
Base-Backbone interact. energy: -0.684
local terms energy: -90.500028
where:
bonds (distance) C4'-P energy: -14.443
bonds (distance) P-C4' energy: -20.139
flat angles C4'-P-C4' energy: -20.750
flat angles P-C4'-P energy: -14.801
tors. eta vs tors. theta energy: -20.366
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: 5
=====================================
Write number: 415
Temperature: 1.028571
Total energy: -299.463968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.463968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.740705 (E_RNA)
where:
Base-Base interactions energy: -214.284
where: short stacking energy: -84.146
Base-Backbone interact. energy: -0.291
local terms energy: -85.166407
where:
bonds (distance) C4'-P energy: -19.566
bonds (distance) P-C4' energy: -14.476
flat angles C4'-P-C4' energy: -20.487
flat angles P-C4'-P energy: -14.685
tors. eta vs tors. theta energy: -15.952
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: 4, replica: 3
=====================================
Write number: 415
Temperature: 1.092857
Total energy: -296.297780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.297780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.481258 (E_RNA)
where:
Base-Base interactions energy: -215.685
where: short stacking energy: -87.845
Base-Backbone interact. energy: -0.380
local terms energy: -80.415879
where:
bonds (distance) C4'-P energy: -17.680
bonds (distance) P-C4' energy: -10.619
flat angles C4'-P-C4' energy: -20.744
flat angles P-C4'-P energy: -14.301
tors. eta vs tors. theta energy: -17.072
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: 5, replica: 1
=====================================
Write number: 415
Temperature: 1.157143
Total energy: -291.938379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.938379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.024922 (E_RNA)
where:
Base-Base interactions energy: -208.996
where: short stacking energy: -80.080
Base-Backbone interact. energy: 0.415
local terms energy: -83.444046
where:
bonds (distance) C4'-P energy: -18.069
bonds (distance) P-C4' energy: -15.167
flat angles C4'-P-C4' energy: -18.165
flat angles P-C4'-P energy: -14.453
tors. eta vs tors. theta energy: -17.591
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: 6, replica: 7
=====================================
Write number: 415
Temperature: 1.221429
Total energy: -261.252148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.252148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.580548 (E_RNA)
where:
Base-Base interactions energy: -186.777
where: short stacking energy: -80.633
Base-Backbone interact. energy: 0.518
local terms energy: -75.321625
where:
bonds (distance) C4'-P energy: -15.663
bonds (distance) P-C4' energy: -19.636
flat angles C4'-P-C4' energy: -9.458
flat angles P-C4'-P energy: -8.606
tors. eta vs tors. theta energy: -21.959
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 415
Temperature: 1.285714
Total energy: -268.754598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.754598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.943211 (E_RNA)
where:
Base-Base interactions energy: -185.530
where: short stacking energy: -74.023
Base-Backbone interact. energy: -0.415
local terms energy: -82.998007
where:
bonds (distance) C4'-P energy: -13.805
bonds (distance) P-C4' energy: -21.755
flat angles C4'-P-C4' energy: -18.904
flat angles P-C4'-P energy: -12.832
tors. eta vs tors. theta energy: -15.703
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: 4
=====================================
Write number: 415
Temperature: 1.350000
Total energy: -259.768754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.768754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.822161 (E_RNA)
where:
Base-Base interactions energy: -184.619
where: short stacking energy: -65.759
Base-Backbone interact. energy: -0.550
local terms energy: -74.653633
where:
bonds (distance) C4'-P energy: -13.961
bonds (distance) P-C4' energy: -15.479
flat angles C4'-P-C4' energy: -18.210
flat angles P-C4'-P energy: -10.945
tors. eta vs tors. theta energy: -16.058
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: 1, replica: 8
=====================================
Write number: 416
Temperature: 0.900000
Total energy: -338.183263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.183263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.185580 (E_RNA)
where:
Base-Base interactions energy: -247.940
where: short stacking energy: -95.893
Base-Backbone interact. energy: -0.482
local terms energy: -89.763695
where:
bonds (distance) C4'-P energy: -17.062
bonds (distance) P-C4' energy: -19.947
flat angles C4'-P-C4' energy: -19.051
flat angles P-C4'-P energy: -15.152
tors. eta vs tors. theta energy: -18.553
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: 416
Temperature: 0.964286
Total energy: -315.744728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.744728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.767110 (E_RNA)
where:
Base-Base interactions energy: -225.220
where: short stacking energy: -92.699
Base-Backbone interact. energy: -0.555
local terms energy: -89.992210
where:
bonds (distance) C4'-P energy: -17.835
bonds (distance) P-C4' energy: -19.695
flat angles C4'-P-C4' energy: -21.715
flat angles P-C4'-P energy: -12.391
tors. eta vs tors. theta energy: -18.356
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: 5
=====================================
Write number: 416
Temperature: 1.028571
Total energy: -310.628000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.628000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.667212 (E_RNA)
where:
Base-Base interactions energy: -228.685
where: short stacking energy: -86.121
Base-Backbone interact. energy: -0.249
local terms energy: -81.733268
where:
bonds (distance) C4'-P energy: -12.371
bonds (distance) P-C4' energy: -16.968
flat angles C4'-P-C4' energy: -18.317
flat angles P-C4'-P energy: -13.237
tors. eta vs tors. theta energy: -20.839
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: 3
=====================================
Write number: 416
Temperature: 1.092857
Total energy: -300.376416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.376416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.638968 (E_RNA)
where:
Base-Base interactions energy: -216.780
where: short stacking energy: -85.289
Base-Backbone interact. energy: -0.128
local terms energy: -83.731133
where:
bonds (distance) C4'-P energy: -16.408
bonds (distance) P-C4' energy: -21.504
flat angles C4'-P-C4' energy: -17.958
flat angles P-C4'-P energy: -7.323
tors. eta vs tors. theta energy: -20.538
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: 416
Temperature: 1.157143
Total energy: -285.483870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.483870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.556688 (E_RNA)
where:
Base-Base interactions energy: -201.860
where: short stacking energy: -74.009
Base-Backbone interact. energy: 0.321
local terms energy: -84.017430
where:
bonds (distance) C4'-P energy: -18.835
bonds (distance) P-C4' energy: -14.444
flat angles C4'-P-C4' energy: -22.551
flat angles P-C4'-P energy: -13.134
tors. eta vs tors. theta energy: -15.054
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: 7
=====================================
Write number: 416
Temperature: 1.221429
Total energy: -286.113987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.113987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.113987 (E_RNA)
where:
Base-Base interactions energy: -204.817
where: short stacking energy: -79.354
Base-Backbone interact. energy: -0.920
local terms energy: -80.376943
where:
bonds (distance) C4'-P energy: -13.004
bonds (distance) P-C4' energy: -11.967
flat angles C4'-P-C4' energy: -17.392
flat angles P-C4'-P energy: -17.331
tors. eta vs tors. theta energy: -20.683
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: 4
=====================================
Write number: 416
Temperature: 1.285714
Total energy: -261.510750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.510750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.013550 (E_RNA)
where:
Base-Base interactions energy: -203.572
where: short stacking energy: -79.802
Base-Backbone interact. energy: 1.093
local terms energy: -59.534514
where:
bonds (distance) C4'-P energy: -13.936
bonds (distance) P-C4' energy: -9.950
flat angles C4'-P-C4' energy: -13.472
flat angles P-C4'-P energy: -7.723
tors. eta vs tors. theta energy: -14.453
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 416
Temperature: 1.350000
Total energy: -286.343280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.343280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.603927 (E_RNA)
where:
Base-Base interactions energy: -209.897
where: short stacking energy: -75.050
Base-Backbone interact. energy: -0.336
local terms energy: -76.370646
where:
bonds (distance) C4'-P energy: -19.131
bonds (distance) P-C4' energy: -10.692
flat angles C4'-P-C4' energy: -20.126
flat angles P-C4'-P energy: -5.614
tors. eta vs tors. theta energy: -20.808
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: 1, replica: 8
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -337.158240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.158240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.182085 (E_RNA)
where:
Base-Base interactions energy: -247.247
where: short stacking energy: -98.391
Base-Backbone interact. energy: 1.685
local terms energy: -91.620739
where:
bonds (distance) C4'-P energy: -16.781
bonds (distance) P-C4' energy: -15.536
flat angles C4'-P-C4' energy: -21.251
flat angles P-C4'-P energy: -16.723
tors. eta vs tors. theta energy: -21.329
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 417
Temperature: 0.964286
Total energy: -321.730114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.730114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.745993 (E_RNA)
where:
Base-Base interactions energy: -232.478
where: short stacking energy: -92.144
Base-Backbone interact. energy: -1.542
local terms energy: -87.726443
where:
bonds (distance) C4'-P energy: -13.777
bonds (distance) P-C4' energy: -16.489
flat angles C4'-P-C4' energy: -19.297
flat angles P-C4'-P energy: -14.154
tors. eta vs tors. theta energy: -24.009
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: 6
=====================================
Write number: 417
Temperature: 1.028571
Total energy: -311.013321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.013321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.114443 (E_RNA)
where:
Base-Base interactions energy: -219.791
where: short stacking energy: -86.342
Base-Backbone interact. energy: -0.686
local terms energy: -90.637921
where:
bonds (distance) C4'-P energy: -21.326
bonds (distance) P-C4' energy: -21.676
flat angles C4'-P-C4' energy: -20.889
flat angles P-C4'-P energy: -9.171
tors. eta vs tors. theta energy: -17.576
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: 3
=====================================
Write number: 417
Temperature: 1.092857
Total energy: -309.271094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.271094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.312662 (E_RNA)
where:
Base-Base interactions energy: -219.298
where: short stacking energy: -86.075
Base-Backbone interact. energy: -0.468
local terms energy: -89.546084
where:
bonds (distance) C4'-P energy: -19.816
bonds (distance) P-C4' energy: -22.697
flat angles C4'-P-C4' energy: -14.099
flat angles P-C4'-P energy: -12.069
tors. eta vs tors. theta energy: -20.865
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: 1
=====================================
Write number: 417
Temperature: 1.157143
Total energy: -274.072708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.072708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.489771 (E_RNA)
where:
Base-Base interactions energy: -191.207
where: short stacking energy: -74.519
Base-Backbone interact. energy: 0.030
local terms energy: -83.312351
where:
bonds (distance) C4'-P energy: -17.262
bonds (distance) P-C4' energy: -20.842
flat angles C4'-P-C4' energy: -16.752
flat angles P-C4'-P energy: -10.795
tors. eta vs tors. theta energy: -17.661
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 417
Temperature: 1.221429
Total energy: -269.772704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.772704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.959368 (E_RNA)
where:
Base-Base interactions energy: -200.427
where: short stacking energy: -73.849
Base-Backbone interact. energy: -0.102
local terms energy: -69.430590
where:
bonds (distance) C4'-P energy: -12.356
bonds (distance) P-C4' energy: -15.798
flat angles C4'-P-C4' energy: -10.645
flat angles P-C4'-P energy: -8.970
tors. eta vs tors. theta energy: -21.661
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: 7, replica: 4
=====================================
Write number: 417
Temperature: 1.285714
Total energy: -302.946168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.946168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.234978 (E_RNA)
where:
Base-Base interactions energy: -219.344
where: short stacking energy: -87.084
Base-Backbone interact. energy: -1.348
local terms energy: -82.543071
where:
bonds (distance) C4'-P energy: -15.625
bonds (distance) P-C4' energy: -19.960
flat angles C4'-P-C4' energy: -18.599
flat angles P-C4'-P energy: -10.072
tors. eta vs tors. theta energy: -18.287
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: 8, replica: 2
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -282.126105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.126105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.190898 (E_RNA)
where:
Base-Base interactions energy: -206.113
where: short stacking energy: -75.758
Base-Backbone interact. energy: 0.991
local terms energy: -77.068529
where:
bonds (distance) C4'-P energy: -13.560
bonds (distance) P-C4' energy: -17.364
flat angles C4'-P-C4' energy: -18.163
flat angles P-C4'-P energy: -10.355
tors. eta vs tors. theta energy: -17.626
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: 1, replica: 8
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -337.542480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.542480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.670352 (E_RNA)
where:
Base-Base interactions energy: -243.887
where: short stacking energy: -97.279
Base-Backbone interact. energy: -0.470
local terms energy: -93.313290
where:
bonds (distance) C4'-P energy: -19.724
bonds (distance) P-C4' energy: -16.193
flat angles C4'-P-C4' energy: -20.759
flat angles P-C4'-P energy: -13.610
tors. eta vs tors. theta energy: -23.028
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 418
Temperature: 0.964286
Total energy: -324.884769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.884769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.055626 (E_RNA)
where:
Base-Base interactions energy: -226.552
where: short stacking energy: -99.040
Base-Backbone interact. energy: -0.924
local terms energy: -97.580174
where:
bonds (distance) C4'-P energy: -16.328
bonds (distance) P-C4' energy: -18.365
flat angles C4'-P-C4' energy: -21.666
flat angles P-C4'-P energy: -16.574
tors. eta vs tors. theta energy: -24.647
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 418
Temperature: 1.028571
Total energy: -305.114318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.114318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.205491 (E_RNA)
where:
Base-Base interactions energy: -221.490
where: short stacking energy: -84.243
Base-Backbone interact. energy: 0.148
local terms energy: -83.864031
where:
bonds (distance) C4'-P energy: -20.476
bonds (distance) P-C4' energy: -13.781
flat angles C4'-P-C4' energy: -22.013
flat angles P-C4'-P energy: -11.880
tors. eta vs tors. theta energy: -15.714
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: 4, replica: 6
=====================================
Write number: 418
Temperature: 1.092857
Total energy: -322.216006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.216006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.289697 (E_RNA)
where:
Base-Base interactions energy: -228.348
where: short stacking energy: -90.880
Base-Backbone interact. energy: -0.994
local terms energy: -92.948120
where:
bonds (distance) C4'-P energy: -17.157
bonds (distance) P-C4' energy: -20.919
flat angles C4'-P-C4' energy: -17.881
flat angles P-C4'-P energy: -14.560
tors. eta vs tors. theta energy: -22.431
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: 418
Temperature: 1.157143
Total energy: -288.392149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.392149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.519603 (E_RNA)
where:
Base-Base interactions energy: -201.324
where: short stacking energy: -69.646
Base-Backbone interact. energy: 3.041
local terms energy: -90.236262
where:
bonds (distance) C4'-P energy: -19.392
bonds (distance) P-C4' energy: -17.321
flat angles C4'-P-C4' energy: -18.750
flat angles P-C4'-P energy: -15.547
tors. eta vs tors. theta energy: -19.226
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: 418
Temperature: 1.221429
Total energy: -286.458102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.458102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.835414 (E_RNA)
where:
Base-Base interactions energy: -215.197
where: short stacking energy: -80.772
Base-Backbone interact. energy: -0.573
local terms energy: -71.065360
where:
bonds (distance) C4'-P energy: -8.468
bonds (distance) P-C4' energy: -21.401
flat angles C4'-P-C4' energy: -15.344
flat angles P-C4'-P energy: -10.713
tors. eta vs tors. theta energy: -15.139
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 418
Temperature: 1.285714
Total energy: -289.169923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.169923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.632094 (E_RNA)
where:
Base-Base interactions energy: -204.137
where: short stacking energy: -88.401
Base-Backbone interact. energy: -0.297
local terms energy: -85.198102
where:
bonds (distance) C4'-P energy: -16.685
bonds (distance) P-C4' energy: -17.889
flat angles C4'-P-C4' energy: -12.624
flat angles P-C4'-P energy: -15.334
tors. eta vs tors. theta energy: -22.667
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: 8, replica: 4
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -276.545199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.545199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.942136 (E_RNA)
where:
Base-Base interactions energy: -188.880
where: short stacking energy: -72.592
Base-Backbone interact. energy: -1.289
local terms energy: -86.773503
where:
bonds (distance) C4'-P energy: -19.699
bonds (distance) P-C4' energy: -18.383
flat angles C4'-P-C4' energy: -20.081
flat angles P-C4'-P energy: -8.315
tors. eta vs tors. theta energy: -20.295
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -336.499186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.499186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.613365 (E_RNA)
where:
Base-Base interactions energy: -243.404
where: short stacking energy: -90.574
Base-Backbone interact. energy: -0.580
local terms energy: -92.629208
where:
bonds (distance) C4'-P energy: -14.124
bonds (distance) P-C4' energy: -18.535
flat angles C4'-P-C4' energy: -23.443
flat angles P-C4'-P energy: -15.025
tors. eta vs tors. theta energy: -21.503
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: 3
=====================================
Write number: 419
Temperature: 0.964286
Total energy: -312.211472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.211472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.297411 (E_RNA)
where:
Base-Base interactions energy: -219.537
where: short stacking energy: -81.837
Base-Backbone interact. energy: -0.329
local terms energy: -92.431324
where:
bonds (distance) C4'-P energy: -14.334
bonds (distance) P-C4' energy: -17.783
flat angles C4'-P-C4' energy: -24.107
flat angles P-C4'-P energy: -15.740
tors. eta vs tors. theta energy: -20.467
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: 5
=====================================
Write number: 419
Temperature: 1.028571
Total energy: -324.195499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.195499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.262214 (E_RNA)
where:
Base-Base interactions energy: -232.039
where: short stacking energy: -89.914
Base-Backbone interact. energy: -0.909
local terms energy: -91.313983
where:
bonds (distance) C4'-P energy: -14.593
bonds (distance) P-C4' energy: -20.925
flat angles C4'-P-C4' energy: -22.028
flat angles P-C4'-P energy: -13.360
tors. eta vs tors. theta energy: -20.408
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: 6
=====================================
Write number: 419
Temperature: 1.092857
Total energy: -310.348284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.348284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.470943 (E_RNA)
where:
Base-Base interactions energy: -225.626
where: short stacking energy: -90.205
Base-Backbone interact. energy: -1.050
local terms energy: -83.795596
where:
bonds (distance) C4'-P energy: -15.162
bonds (distance) P-C4' energy: -15.258
flat angles C4'-P-C4' energy: -16.868
flat angles P-C4'-P energy: -13.254
tors. eta vs tors. theta energy: -23.254
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: 7
=====================================
Write number: 419
Temperature: 1.157143
Total energy: -294.204277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.204277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.333951 (E_RNA)
where:
Base-Base interactions energy: -218.585
where: short stacking energy: -81.131
Base-Backbone interact. energy: -0.420
local terms energy: -75.329244
where:
bonds (distance) C4'-P energy: -19.881
bonds (distance) P-C4' energy: -11.220
flat angles C4'-P-C4' energy: -19.766
flat angles P-C4'-P energy: -4.956
tors. eta vs tors. theta energy: -19.507
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: 2
=====================================
Write number: 419
Temperature: 1.221429
Total energy: -270.027607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.027607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.252169 (E_RNA)
where:
Base-Base interactions energy: -192.900
where: short stacking energy: -66.685
Base-Backbone interact. energy: -0.608
local terms energy: -76.744256
where:
bonds (distance) C4'-P energy: -16.175
bonds (distance) P-C4' energy: -16.159
flat angles C4'-P-C4' energy: -22.122
flat angles P-C4'-P energy: -7.922
tors. eta vs tors. theta energy: -14.365
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: 1
=====================================
Write number: 419
Temperature: 1.285714
Total energy: -288.039446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.039446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.250494 (E_RNA)
where:
Base-Base interactions energy: -206.365
where: short stacking energy: -87.911
Base-Backbone interact. energy: -1.451
local terms energy: -80.435272
where:
bonds (distance) C4'-P energy: -12.358
bonds (distance) P-C4' energy: -14.102
flat angles C4'-P-C4' energy: -21.162
flat angles P-C4'-P energy: -9.646
tors. eta vs tors. theta energy: -23.167
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: 8, replica: 4
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -251.121227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.121227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.460111 (E_RNA)
where:
Base-Base interactions energy: -184.468
where: short stacking energy: -66.404
Base-Backbone interact. energy: -0.575
local terms energy: -66.417484
where:
bonds (distance) C4'-P energy: -10.347
bonds (distance) P-C4' energy: -19.127
flat angles C4'-P-C4' energy: -18.901
flat angles P-C4'-P energy: -6.051
tors. eta vs tors. theta energy: -11.992
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: 1, replica: 3
=====================================
Write number: 420
Temperature: 0.900000
Total energy: -320.359284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.359284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.709313 (E_RNA)
where:
Base-Base interactions energy: -230.183
where: short stacking energy: -84.647
Base-Backbone interact. energy: -0.597
local terms energy: -89.930139
where:
bonds (distance) C4'-P energy: -19.516
bonds (distance) P-C4' energy: -17.904
flat angles C4'-P-C4' energy: -21.553
flat angles P-C4'-P energy: -14.461
tors. eta vs tors. theta energy: -16.496
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: 8
=====================================
Write number: 420
Temperature: 0.964286
Total energy: -329.134767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.134767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.148567 (E_RNA)
where:
Base-Base interactions energy: -239.796
where: short stacking energy: -87.976
Base-Backbone interact. energy: -1.026
local terms energy: -88.326372
where:
bonds (distance) C4'-P energy: -20.188
bonds (distance) P-C4' energy: -16.105
flat angles C4'-P-C4' energy: -20.446
flat angles P-C4'-P energy: -13.316
tors. eta vs tors. theta energy: -18.271
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 420
Temperature: 1.028571
Total energy: -310.719361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.719361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.739451 (E_RNA)
where:
Base-Base interactions energy: -218.419
where: short stacking energy: -85.254
Base-Backbone interact. energy: -0.741
local terms energy: -91.579117
where:
bonds (distance) C4'-P energy: -15.536
bonds (distance) P-C4' energy: -19.988
flat angles C4'-P-C4' energy: -20.285
flat angles P-C4'-P energy: -13.107
tors. eta vs tors. theta energy: -22.664
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: 5
=====================================
Write number: 420
Temperature: 1.092857
Total energy: -321.011122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.011122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.040183 (E_RNA)
where:
Base-Base interactions energy: -225.259
where: short stacking energy: -86.610
Base-Backbone interact. energy: 0.438
local terms energy: -96.218973
where:
bonds (distance) C4'-P energy: -14.206
bonds (distance) P-C4' energy: -20.610
flat angles C4'-P-C4' energy: -22.081
flat angles P-C4'-P energy: -18.367
tors. eta vs tors. theta energy: -20.954
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 420
Temperature: 1.157143
Total energy: -294.670738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.670738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.861882 (E_RNA)
where:
Base-Base interactions energy: -212.565
where: short stacking energy: -85.248
Base-Backbone interact. energy: -0.183
local terms energy: -82.113769
where:
bonds (distance) C4'-P energy: -11.730
bonds (distance) P-C4' energy: -20.054
flat angles C4'-P-C4' energy: -18.019
flat angles P-C4'-P energy: -10.285
tors. eta vs tors. theta energy: -22.026
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 420
Temperature: 1.221429
Total energy: -272.214020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.214020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.543089 (E_RNA)
where:
Base-Base interactions energy: -209.553
where: short stacking energy: -71.632
Base-Backbone interact. energy: -0.936
local terms energy: -62.054021
where:
bonds (distance) C4'-P energy: -16.776
bonds (distance) P-C4' energy: -11.454
flat angles C4'-P-C4' energy: -9.750
flat angles P-C4'-P energy: -11.124
tors. eta vs tors. theta energy: -12.950
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 420
Temperature: 1.285714
Total energy: -274.696257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.696257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.027054 (E_RNA)
where:
Base-Base interactions energy: -191.671
where: short stacking energy: -77.489
Base-Backbone interact. energy: -1.593
local terms energy: -81.763178
where:
bonds (distance) C4'-P energy: -10.634
bonds (distance) P-C4' energy: -16.754
flat angles C4'-P-C4' energy: -19.998
flat angles P-C4'-P energy: -12.094
tors. eta vs tors. theta energy: -22.283
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: 4
=====================================
Write number: 420
Temperature: 1.350000
Total energy: -265.467047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.467047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.549500 (E_RNA)
where:
Base-Base interactions energy: -198.439
where: short stacking energy: -72.461
Base-Backbone interact. energy: -1.178
local terms energy: -65.932348
where:
bonds (distance) C4'-P energy: -9.013
bonds (distance) P-C4' energy: -15.246
flat angles C4'-P-C4' energy: -17.194
flat angles P-C4'-P energy: -10.057
tors. eta vs tors. theta energy: -14.422
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: 1, replica: 3
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -319.308553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.308553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.341391 (E_RNA)
where:
Base-Base interactions energy: -228.662
where: short stacking energy: -84.153
Base-Backbone interact. energy: -0.816
local terms energy: -89.862608
where:
bonds (distance) C4'-P energy: -20.672
bonds (distance) P-C4' energy: -15.425
flat angles C4'-P-C4' energy: -21.182
flat angles P-C4'-P energy: -14.185
tors. eta vs tors. theta energy: -18.399
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: 8
=====================================
Write number: 421
Temperature: 0.964286
Total energy: -333.817299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.817299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.851223 (E_RNA)
where:
Base-Base interactions energy: -241.842
where: short stacking energy: -93.350
Base-Backbone interact. energy: 0.638
local terms energy: -92.646926
where:
bonds (distance) C4'-P energy: -15.638
bonds (distance) P-C4' energy: -19.117
flat angles C4'-P-C4' energy: -20.712
flat angles P-C4'-P energy: -15.305
tors. eta vs tors. theta energy: -21.875
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: 6
=====================================
Write number: 421
Temperature: 1.028571
Total energy: -311.664059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.664059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.785484 (E_RNA)
where:
Base-Base interactions energy: -222.846
where: short stacking energy: -78.121
Base-Backbone interact. energy: 2.338
local terms energy: -91.277697
where:
bonds (distance) C4'-P energy: -13.546
bonds (distance) P-C4' energy: -20.808
flat angles C4'-P-C4' energy: -22.237
flat angles P-C4'-P energy: -11.632
tors. eta vs tors. theta energy: -23.054
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: 5
=====================================
Write number: 421
Temperature: 1.092857
Total energy: -313.809813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.809813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.116875 (E_RNA)
where:
Base-Base interactions energy: -214.122
where: short stacking energy: -85.634
Base-Backbone interact. energy: -0.382
local terms energy: -99.613014
where:
bonds (distance) C4'-P energy: -17.884
bonds (distance) P-C4' energy: -19.786
flat angles C4'-P-C4' energy: -20.432
flat angles P-C4'-P energy: -18.626
tors. eta vs tors. theta energy: -22.886
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: 5, replica: 7
=====================================
Write number: 421
Temperature: 1.157143
Total energy: -286.251177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.251177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.432584 (E_RNA)
where:
Base-Base interactions energy: -203.400
where: short stacking energy: -81.971
Base-Backbone interact. energy: -0.792
local terms energy: -82.241111
where:
bonds (distance) C4'-P energy: -9.467
bonds (distance) P-C4' energy: -20.802
flat angles C4'-P-C4' energy: -17.330
flat angles P-C4'-P energy: -14.936
tors. eta vs tors. theta energy: -19.706
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: 1
=====================================
Write number: 421
Temperature: 1.221429
Total energy: -275.953944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.953944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.000566 (E_RNA)
where:
Base-Base interactions energy: -193.780
where: short stacking energy: -75.437
Base-Backbone interact. energy: -0.986
local terms energy: -81.234549
where:
bonds (distance) C4'-P energy: -19.819
bonds (distance) P-C4' energy: -16.471
flat angles C4'-P-C4' energy: -17.730
flat angles P-C4'-P energy: -11.170
tors. eta vs tors. theta energy: -16.044
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: 2
=====================================
Write number: 421
Temperature: 1.285714
Total energy: -266.139364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.139364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.508445 (E_RNA)
where:
Base-Base interactions energy: -182.856
where: short stacking energy: -71.757
Base-Backbone interact. energy: 1.347
local terms energy: -84.999405
where:
bonds (distance) C4'-P energy: -16.135
bonds (distance) P-C4' energy: -21.032
flat angles C4'-P-C4' energy: -14.794
flat angles P-C4'-P energy: -12.547
tors. eta vs tors. theta energy: -20.492
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: 8, replica: 4
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -249.417330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.417330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.491475 (E_RNA)
where:
Base-Base interactions energy: -181.840
where: short stacking energy: -66.666
Base-Backbone interact. energy: -0.172
local terms energy: -67.479812
where:
bonds (distance) C4'-P energy: -12.554
bonds (distance) P-C4' energy: -18.802
flat angles C4'-P-C4' energy: -13.491
flat angles P-C4'-P energy: -7.696
tors. eta vs tors. theta energy: -14.937
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: 1, replica: 8
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -345.337265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.337265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.341505 (E_RNA)
where:
Base-Base interactions energy: -255.293
where: short stacking energy: -97.876
Base-Backbone interact. energy: -0.561
local terms energy: -89.487560
where:
bonds (distance) C4'-P energy: -11.228
bonds (distance) P-C4' energy: -20.664
flat angles C4'-P-C4' energy: -19.897
flat angles P-C4'-P energy: -15.530
tors. eta vs tors. theta energy: -22.168
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: 3
=====================================
Write number: 422
Temperature: 0.964286
Total energy: -308.660111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.660111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.926387 (E_RNA)
where:
Base-Base interactions energy: -226.266
where: short stacking energy: -86.368
Base-Backbone interact. energy: -0.587
local terms energy: -82.073363
where:
bonds (distance) C4'-P energy: -14.127
bonds (distance) P-C4' energy: -19.284
flat angles C4'-P-C4' energy: -19.708
flat angles P-C4'-P energy: -13.015
tors. eta vs tors. theta energy: -15.939
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 422
Temperature: 1.028571
Total energy: -306.339081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.339081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.437908 (E_RNA)
where:
Base-Base interactions energy: -225.381
where: short stacking energy: -91.362
Base-Backbone interact. energy: -0.332
local terms energy: -80.724477
where:
bonds (distance) C4'-P energy: -10.696
bonds (distance) P-C4' energy: -18.627
flat angles C4'-P-C4' energy: -18.028
flat angles P-C4'-P energy: -11.078
tors. eta vs tors. theta energy: -22.295
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: 6
=====================================
Write number: 422
Temperature: 1.092857
Total energy: -307.636804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.636804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.994446 (E_RNA)
where:
Base-Base interactions energy: -218.962
where: short stacking energy: -86.426
Base-Backbone interact. energy: -0.442
local terms energy: -88.590741
where:
bonds (distance) C4'-P energy: -14.866
bonds (distance) P-C4' energy: -18.476
flat angles C4'-P-C4' energy: -20.999
flat angles P-C4'-P energy: -13.151
tors. eta vs tors. theta energy: -21.098
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 422
Temperature: 1.157143
Total energy: -271.615904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.615904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.683511 (E_RNA)
where:
Base-Base interactions energy: -205.697
where: short stacking energy: -74.489
Base-Backbone interact. energy: -0.469
local terms energy: -65.517179
where:
bonds (distance) C4'-P energy: -11.679
bonds (distance) P-C4' energy: -11.385
flat angles C4'-P-C4' energy: -15.116
flat angles P-C4'-P energy: -7.585
tors. eta vs tors. theta energy: -19.752
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: 6, replica: 1
=====================================
Write number: 422
Temperature: 1.221429
Total energy: -287.998906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.998906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.170560 (E_RNA)
where:
Base-Base interactions energy: -203.649
where: short stacking energy: -71.574
Base-Backbone interact. energy: 0.113
local terms energy: -84.634361
where:
bonds (distance) C4'-P energy: -19.512
bonds (distance) P-C4' energy: -16.320
flat angles C4'-P-C4' energy: -20.952
flat angles P-C4'-P energy: -7.511
tors. eta vs tors. theta energy: -20.339
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: 2
=====================================
Write number: 422
Temperature: 1.285714
Total energy: -274.970931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.970931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.222154 (E_RNA)
where:
Base-Base interactions energy: -195.122
where: short stacking energy: -79.012
Base-Backbone interact. energy: -1.014
local terms energy: -79.086226
where:
bonds (distance) C4'-P energy: -14.436
bonds (distance) P-C4' energy: -16.283
flat angles C4'-P-C4' energy: -21.530
flat angles P-C4'-P energy: -9.737
tors. eta vs tors. theta energy: -17.099
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -251.485917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.485917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.661467 (E_RNA)
where:
Base-Base interactions energy: -186.376
where: short stacking energy: -66.617
Base-Backbone interact. energy: 0.893
local terms energy: -66.178916
where:
bonds (distance) C4'-P energy: -11.901
bonds (distance) P-C4' energy: -16.123
flat angles C4'-P-C4' energy: -13.392
flat angles P-C4'-P energy: -8.938
tors. eta vs tors. theta energy: -15.824
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: 1, replica: 8
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -338.998653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.998653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.056929 (E_RNA)
where:
Base-Base interactions energy: -239.651
where: short stacking energy: -95.561
Base-Backbone interact. energy: 1.281
local terms energy: -100.686798
where:
bonds (distance) C4'-P energy: -19.773
bonds (distance) P-C4' energy: -21.071
flat angles C4'-P-C4' energy: -22.167
flat angles P-C4'-P energy: -15.070
tors. eta vs tors. theta energy: -22.605
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: 423
Temperature: 0.964286
Total energy: -320.695696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.695696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.700205 (E_RNA)
where:
Base-Base interactions energy: -226.907
where: short stacking energy: -86.341
Base-Backbone interact. energy: -0.863
local terms energy: -92.930200
where:
bonds (distance) C4'-P energy: -16.689
bonds (distance) P-C4' energy: -16.830
flat angles C4'-P-C4' energy: -21.560
flat angles P-C4'-P energy: -16.016
tors. eta vs tors. theta energy: -21.835
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 423
Temperature: 1.028571
Total energy: -299.028390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.028390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.056711 (E_RNA)
where:
Base-Base interactions energy: -220.006
where: short stacking energy: -79.479
Base-Backbone interact. energy: -1.102
local terms energy: -77.948778
where:
bonds (distance) C4'-P energy: -15.815
bonds (distance) P-C4' energy: -14.377
flat angles C4'-P-C4' energy: -19.805
flat angles P-C4'-P energy: -11.742
tors. eta vs tors. theta energy: -16.210
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: 423
Temperature: 1.092857
Total energy: -290.891208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.891208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.978729 (E_RNA)
where:
Base-Base interactions energy: -205.147
where: short stacking energy: -78.262
Base-Backbone interact. energy: -1.413
local terms energy: -84.418392
where:
bonds (distance) C4'-P energy: -15.328
bonds (distance) P-C4' energy: -19.989
flat angles C4'-P-C4' energy: -16.439
flat angles P-C4'-P energy: -14.654
tors. eta vs tors. theta energy: -18.009
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: 6
=====================================
Write number: 423
Temperature: 1.157143
Total energy: -309.265475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.265475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.265475 (E_RNA)
where:
Base-Base interactions energy: -219.046
where: short stacking energy: -85.007
Base-Backbone interact. energy: -0.661
local terms energy: -89.558931
where:
bonds (distance) C4'-P energy: -10.839
bonds (distance) P-C4' energy: -20.443
flat angles C4'-P-C4' energy: -20.381
flat angles P-C4'-P energy: -15.002
tors. eta vs tors. theta energy: -22.895
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: 423
Temperature: 1.221429
Total energy: -295.866961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.866961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.024083 (E_RNA)
where:
Base-Base interactions energy: -215.690
where: short stacking energy: -84.035
Base-Backbone interact. energy: -0.596
local terms energy: -79.737883
where:
bonds (distance) C4'-P energy: -20.730
bonds (distance) P-C4' energy: -8.890
flat angles C4'-P-C4' energy: -20.940
flat angles P-C4'-P energy: -9.749
tors. eta vs tors. theta energy: -19.428
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: 1
=====================================
Write number: 423
Temperature: 1.285714
Total energy: -266.933108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.933108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.104959 (E_RNA)
where:
Base-Base interactions energy: -185.348
where: short stacking energy: -67.249
Base-Backbone interact. energy: -0.626
local terms energy: -81.131136
where:
bonds (distance) C4'-P energy: -16.221
bonds (distance) P-C4' energy: -14.933
flat angles C4'-P-C4' energy: -22.203
flat angles P-C4'-P energy: -11.465
tors. eta vs tors. theta energy: -16.309
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: 8, replica: 4
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -255.205632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.205632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.275079 (E_RNA)
where:
Base-Base interactions energy: -177.510
where: short stacking energy: -69.774
Base-Backbone interact. energy: -0.453
local terms energy: -77.312371
where:
bonds (distance) C4'-P energy: -18.305
bonds (distance) P-C4' energy: -17.408
flat angles C4'-P-C4' energy: -16.397
flat angles P-C4'-P energy: -8.741
tors. eta vs tors. theta energy: -16.462
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: 1, replica: 8
=====================================
Write number: 424
Temperature: 0.900000
Total energy: -337.741153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.741153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.776588 (E_RNA)
where:
Base-Base interactions energy: -249.978
where: short stacking energy: -93.371
Base-Backbone interact. energy: -0.031
local terms energy: -87.767315
where:
bonds (distance) C4'-P energy: -19.297
bonds (distance) P-C4' energy: -16.767
flat angles C4'-P-C4' energy: -18.867
flat angles P-C4'-P energy: -13.214
tors. eta vs tors. theta energy: -19.621
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 424
Temperature: 0.964286
Total energy: -322.574324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.574324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.638402 (E_RNA)
where:
Base-Base interactions energy: -230.835
where: short stacking energy: -92.428
Base-Backbone interact. energy: -0.669
local terms energy: -91.134016
where:
bonds (distance) C4'-P energy: -14.015
bonds (distance) P-C4' energy: -23.318
flat angles C4'-P-C4' energy: -17.826
flat angles P-C4'-P energy: -13.889
tors. eta vs tors. theta energy: -22.087
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: 424
Temperature: 1.028571
Total energy: -293.239137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.239137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.384360 (E_RNA)
where:
Base-Base interactions energy: -201.523
where: short stacking energy: -67.017
Base-Backbone interact. energy: -0.928
local terms energy: -90.933505
where:
bonds (distance) C4'-P energy: -19.079
bonds (distance) P-C4' energy: -16.672
flat angles C4'-P-C4' energy: -20.214
flat angles P-C4'-P energy: -13.935
tors. eta vs tors. theta energy: -21.034
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: 3
=====================================
Write number: 424
Temperature: 1.092857
Total energy: -298.735195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.735195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.844640 (E_RNA)
where:
Base-Base interactions energy: -213.201
where: short stacking energy: -75.412
Base-Backbone interact. energy: -0.441
local terms energy: -85.202785
where:
bonds (distance) C4'-P energy: -17.508
bonds (distance) P-C4' energy: -21.204
flat angles C4'-P-C4' energy: -17.454
flat angles P-C4'-P energy: -12.737
tors. eta vs tors. theta energy: -16.300
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 424
Temperature: 1.157143
Total energy: -304.490352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.490352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.892917 (E_RNA)
where:
Base-Base interactions energy: -213.523
where: short stacking energy: -83.126
Base-Backbone interact. energy: -0.664
local terms energy: -90.706354
where:
bonds (distance) C4'-P energy: -19.429
bonds (distance) P-C4' energy: -16.513
flat angles C4'-P-C4' energy: -20.827
flat angles P-C4'-P energy: -13.312
tors. eta vs tors. theta energy: -20.625
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 424
Temperature: 1.221429
Total energy: -271.215974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.215974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.510394 (E_RNA)
where:
Base-Base interactions energy: -191.045
where: short stacking energy: -69.506
Base-Backbone interact. energy: -0.871
local terms energy: -80.594332
where:
bonds (distance) C4'-P energy: -16.453
bonds (distance) P-C4' energy: -15.552
flat angles C4'-P-C4' energy: -20.436
flat angles P-C4'-P energy: -13.792
tors. eta vs tors. theta energy: -14.362
Dist. restrs. and SS energy: 1.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 424
Temperature: 1.285714
Total energy: -241.067377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.067377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.492935 (E_RNA)
where:
Base-Base interactions energy: -168.951
where: short stacking energy: -63.985
Base-Backbone interact. energy: -0.499
local terms energy: -72.043653
where:
bonds (distance) C4'-P energy: -18.502
bonds (distance) P-C4' energy: -16.344
flat angles C4'-P-C4' energy: -14.885
flat angles P-C4'-P energy: -9.026
tors. eta vs tors. theta energy: -13.286
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -264.172315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.172315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.682629 (E_RNA)
where:
Base-Base interactions energy: -197.406
where: short stacking energy: -70.020
Base-Backbone interact. energy: -0.207
local terms energy: -67.069718
where:
bonds (distance) C4'-P energy: -7.308
bonds (distance) P-C4' energy: -14.805
flat angles C4'-P-C4' energy: -22.096
flat angles P-C4'-P energy: -8.208
tors. eta vs tors. theta energy: -14.653
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -338.863342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.863342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.894367 (E_RNA)
where:
Base-Base interactions energy: -244.503
where: short stacking energy: -95.289
Base-Backbone interact. energy: -0.603
local terms energy: -93.788146
where:
bonds (distance) C4'-P energy: -13.547
bonds (distance) P-C4' energy: -19.967
flat angles C4'-P-C4' energy: -22.462
flat angles P-C4'-P energy: -13.952
tors. eta vs tors. theta energy: -23.859
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: 425
Temperature: 0.964286
Total energy: -330.483524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.483524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.788784 (E_RNA)
where:
Base-Base interactions energy: -234.999
where: short stacking energy: -94.890
Base-Backbone interact. energy: -1.069
local terms energy: -94.720756
where:
bonds (distance) C4'-P energy: -22.128
bonds (distance) P-C4' energy: -18.655
flat angles C4'-P-C4' energy: -19.219
flat angles P-C4'-P energy: -15.887
tors. eta vs tors. theta energy: -18.832
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: 3, replica: 7
=====================================
Write number: 425
Temperature: 1.028571
Total energy: -296.534106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.534106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.534106 (E_RNA)
where:
Base-Base interactions energy: -216.124
where: short stacking energy: -79.969
Base-Backbone interact. energy: -1.124
local terms energy: -79.286184
where:
bonds (distance) C4'-P energy: -16.204
bonds (distance) P-C4' energy: -15.095
flat angles C4'-P-C4' energy: -17.396
flat angles P-C4'-P energy: -11.168
tors. eta vs tors. theta energy: -19.422
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: 425
Temperature: 1.092857
Total energy: -308.524105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.524105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.533732 (E_RNA)
where:
Base-Base interactions energy: -221.463
where: short stacking energy: -83.018
Base-Backbone interact. energy: -0.274
local terms energy: -86.796904
where:
bonds (distance) C4'-P energy: -18.546
bonds (distance) P-C4' energy: -19.700
flat angles C4'-P-C4' energy: -16.002
flat angles P-C4'-P energy: -10.054
tors. eta vs tors. theta energy: -22.494
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 425
Temperature: 1.157143
Total energy: -279.781885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.781885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.108773 (E_RNA)
where:
Base-Base interactions energy: -198.061
where: short stacking energy: -71.992
Base-Backbone interact. energy: 0.261
local terms energy: -82.309017
where:
bonds (distance) C4'-P energy: -15.129
bonds (distance) P-C4' energy: -17.282
flat angles C4'-P-C4' energy: -23.384
flat angles P-C4'-P energy: -10.548
tors. eta vs tors. theta energy: -15.965
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 425
Temperature: 1.221429
Total energy: -269.325148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.325148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.742898 (E_RNA)
where:
Base-Base interactions energy: -188.804
where: short stacking energy: -72.574
Base-Backbone interact. energy: -1.318
local terms energy: -80.620895
where:
bonds (distance) C4'-P energy: -18.230
bonds (distance) P-C4' energy: -17.963
flat angles C4'-P-C4' energy: -14.197
flat angles P-C4'-P energy: -15.250
tors. eta vs tors. theta energy: -14.981
Dist. restrs. and SS energy: 1.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 425
Temperature: 1.285714
Total energy: -263.631497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.631497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.783924 (E_RNA)
where:
Base-Base interactions energy: -188.427
where: short stacking energy: -62.870
Base-Backbone interact. energy: 0.052
local terms energy: -75.409510
where:
bonds (distance) C4'-P energy: -17.221
bonds (distance) P-C4' energy: -17.937
flat angles C4'-P-C4' energy: -15.353
flat angles P-C4'-P energy: -12.572
tors. eta vs tors. theta energy: -12.327
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: 1
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -271.975066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.975066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.267099 (E_RNA)
where:
Base-Base interactions energy: -189.324
where: short stacking energy: -73.094
Base-Backbone interact. energy: -0.229
local terms energy: -83.713433
where:
bonds (distance) C4'-P energy: -7.288
bonds (distance) P-C4' energy: -20.413
flat angles C4'-P-C4' energy: -20.381
flat angles P-C4'-P energy: -14.749
tors. eta vs tors. theta energy: -20.882
Dist. restrs. and SS energy: 1.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 426
Temperature: 0.900000
Total energy: -341.408283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.408283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.636313 (E_RNA)
where:
Base-Base interactions energy: -246.625
where: short stacking energy: -91.727
Base-Backbone interact. energy: 0.243
local terms energy: -95.253492
where:
bonds (distance) C4'-P energy: -18.490
bonds (distance) P-C4' energy: -16.605
flat angles C4'-P-C4' energy: -20.962
flat angles P-C4'-P energy: -17.482
tors. eta vs tors. theta energy: -21.715
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 426
Temperature: 0.964286
Total energy: -319.589090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.589090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.765501 (E_RNA)
where:
Base-Base interactions energy: -226.918
where: short stacking energy: -92.550
Base-Backbone interact. energy: -0.562
local terms energy: -92.285719
where:
bonds (distance) C4'-P energy: -19.142
bonds (distance) P-C4' energy: -17.796
flat angles C4'-P-C4' energy: -20.926
flat angles P-C4'-P energy: -13.722
tors. eta vs tors. theta energy: -20.700
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: 426
Temperature: 1.028571
Total energy: -312.781456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.781456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.855851 (E_RNA)
where:
Base-Base interactions energy: -220.017
where: short stacking energy: -95.362
Base-Backbone interact. energy: -0.625
local terms energy: -92.213809
where:
bonds (distance) C4'-P energy: -18.946
bonds (distance) P-C4' energy: -18.263
flat angles C4'-P-C4' energy: -16.791
flat angles P-C4'-P energy: -16.902
tors. eta vs tors. theta energy: -21.313
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: 426
Temperature: 1.092857
Total energy: -310.509401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.509401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.637373 (E_RNA)
where:
Base-Base interactions energy: -216.562
where: short stacking energy: -71.992
Base-Backbone interact. energy: -0.532
local terms energy: -93.543404
where:
bonds (distance) C4'-P energy: -17.762
bonds (distance) P-C4' energy: -23.311
flat angles C4'-P-C4' energy: -20.799
flat angles P-C4'-P energy: -12.188
tors. eta vs tors. theta energy: -19.484
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: 2
=====================================
Write number: 426
Temperature: 1.157143
Total energy: -262.653894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.653894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.798019 (E_RNA)
where:
Base-Base interactions energy: -188.022
where: short stacking energy: -72.360
Base-Backbone interact. energy: -0.856
local terms energy: -73.919477
where:
bonds (distance) C4'-P energy: -16.950
bonds (distance) P-C4' energy: -17.744
flat angles C4'-P-C4' energy: -14.259
flat angles P-C4'-P energy: -13.334
tors. eta vs tors. theta energy: -11.632
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: 3
=====================================
Write number: 426
Temperature: 1.221429
Total energy: -273.777734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.777734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.812557 (E_RNA)
where:
Base-Base interactions energy: -199.388
where: short stacking energy: -73.691
Base-Backbone interact. energy: -0.414
local terms energy: -74.010506
where:
bonds (distance) C4'-P energy: -15.990
bonds (distance) P-C4' energy: -18.815
flat angles C4'-P-C4' energy: -12.069
flat angles P-C4'-P energy: -11.533
tors. eta vs tors. theta energy: -15.603
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: 1
=====================================
Write number: 426
Temperature: 1.285714
Total energy: -279.381568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.381568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.385374 (E_RNA)
where:
Base-Base interactions energy: -201.369
where: short stacking energy: -83.943
Base-Backbone interact. energy: -0.623
local terms energy: -77.393428
where:
bonds (distance) C4'-P energy: -9.747
bonds (distance) P-C4' energy: -17.131
flat angles C4'-P-C4' energy: -10.353
flat angles P-C4'-P energy: -14.133
tors. eta vs tors. theta energy: -26.030
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: 4
=====================================
Write number: 426
Temperature: 1.350000
Total energy: -270.676154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.676154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.933815 (E_RNA)
where:
Base-Base interactions energy: -193.387
where: short stacking energy: -71.558
Base-Backbone interact. energy: -0.121
local terms energy: -77.425963
where:
bonds (distance) C4'-P energy: -16.134
bonds (distance) P-C4' energy: -16.042
flat angles C4'-P-C4' energy: -16.993
flat angles P-C4'-P energy: -13.625
tors. eta vs tors. theta energy: -14.632
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: 1, replica: 8
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -338.905225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.905225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.916401 (E_RNA)
where:
Base-Base interactions energy: -239.502
where: short stacking energy: -96.384
Base-Backbone interact. energy: -0.568
local terms energy: -98.846999
where:
bonds (distance) C4'-P energy: -21.583
bonds (distance) P-C4' energy: -15.853
flat angles C4'-P-C4' energy: -21.965
flat angles P-C4'-P energy: -15.225
tors. eta vs tors. theta energy: -24.220
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: 427
Temperature: 0.964286
Total energy: -326.299732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.299732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.754267 (E_RNA)
where:
Base-Base interactions energy: -233.148
where: short stacking energy: -92.231
Base-Backbone interact. energy: -0.817
local terms energy: -92.789692
where:
bonds (distance) C4'-P energy: -18.971
bonds (distance) P-C4' energy: -18.443
flat angles C4'-P-C4' energy: -18.597
flat angles P-C4'-P energy: -13.263
tors. eta vs tors. theta energy: -23.517
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: 3, replica: 6
=====================================
Write number: 427
Temperature: 1.028571
Total energy: -306.294101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.294101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.363684 (E_RNA)
where:
Base-Base interactions energy: -219.456
where: short stacking energy: -81.573
Base-Backbone interact. energy: -1.054
local terms energy: -85.853647
where:
bonds (distance) C4'-P energy: -16.118
bonds (distance) P-C4' energy: -12.796
flat angles C4'-P-C4' energy: -18.789
flat angles P-C4'-P energy: -15.122
tors. eta vs tors. theta energy: -23.028
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: 7
=====================================
Write number: 427
Temperature: 1.092857
Total energy: -311.702149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.702149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.708083 (E_RNA)
where:
Base-Base interactions energy: -231.347
where: short stacking energy: -90.767
Base-Backbone interact. energy: -1.180
local terms energy: -79.181473
where:
bonds (distance) C4'-P energy: -16.188
bonds (distance) P-C4' energy: -18.575
flat angles C4'-P-C4' energy: -17.485
flat angles P-C4'-P energy: -3.833
tors. eta vs tors. theta energy: -23.099
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 427
Temperature: 1.157143
Total energy: -270.021065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.021065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.416038 (E_RNA)
where:
Base-Base interactions energy: -195.687
where: short stacking energy: -78.132
Base-Backbone interact. energy: -0.673
local terms energy: -74.055557
where:
bonds (distance) C4'-P energy: -19.226
bonds (distance) P-C4' energy: -18.293
flat angles C4'-P-C4' energy: -14.548
flat angles P-C4'-P energy: -8.387
tors. eta vs tors. theta energy: -13.601
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: 6, replica: 3
=====================================
Write number: 427
Temperature: 1.221429
Total energy: -289.987014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.987014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.044438 (E_RNA)
where:
Base-Base interactions energy: -199.934
where: short stacking energy: -84.901
Base-Backbone interact. energy: 0.104
local terms energy: -90.214228
where:
bonds (distance) C4'-P energy: -14.935
bonds (distance) P-C4' energy: -17.352
flat angles C4'-P-C4' energy: -21.676
flat angles P-C4'-P energy: -15.297
tors. eta vs tors. theta energy: -20.954
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: 7, replica: 1
=====================================
Write number: 427
Temperature: 1.285714
Total energy: -264.388961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.388961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.517690 (E_RNA)
where:
Base-Base interactions energy: -194.668
where: short stacking energy: -77.770
Base-Backbone interact. energy: -1.264
local terms energy: -68.586309
where:
bonds (distance) C4'-P energy: -18.517
bonds (distance) P-C4' energy: -8.109
flat angles C4'-P-C4' energy: -18.471
flat angles P-C4'-P energy: -3.128
tors. eta vs tors. theta energy: -20.361
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: 8, replica: 4
=====================================
Write number: 427
Temperature: 1.350000
Total energy: -274.523028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.523028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.734476 (E_RNA)
where:
Base-Base interactions energy: -202.012
where: short stacking energy: -71.210
Base-Backbone interact. energy: 0.481
local terms energy: -73.203660
where:
bonds (distance) C4'-P energy: -12.628
bonds (distance) P-C4' energy: -14.382
flat angles C4'-P-C4' energy: -13.761
flat angles P-C4'-P energy: -14.622
tors. eta vs tors. theta energy: -17.811
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: 428
Temperature: 0.900000
Total energy: -327.073347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.073347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.102170 (E_RNA)
where:
Base-Base interactions energy: -235.280
where: short stacking energy: -99.321
Base-Backbone interact. energy: -0.693
local terms energy: -91.128586
where:
bonds (distance) C4'-P energy: -16.189
bonds (distance) P-C4' energy: -22.746
flat angles C4'-P-C4' energy: -15.207
flat angles P-C4'-P energy: -15.097
tors. eta vs tors. theta energy: -21.890
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: 8
=====================================
Write number: 428
Temperature: 0.964286
Total energy: -336.113787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.113787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.315668 (E_RNA)
where:
Base-Base interactions energy: -243.754
where: short stacking energy: -93.867
Base-Backbone interact. energy: 0.680
local terms energy: -93.242052
where:
bonds (distance) C4'-P energy: -19.711
bonds (distance) P-C4' energy: -17.369
flat angles C4'-P-C4' energy: -17.576
flat angles P-C4'-P energy: -15.833
tors. eta vs tors. theta energy: -22.753
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: 428
Temperature: 1.028571
Total energy: -313.433082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.433082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.471611 (E_RNA)
where:
Base-Base interactions energy: -227.146
where: short stacking energy: -92.294
Base-Backbone interact. energy: -0.584
local terms energy: -85.741041
where:
bonds (distance) C4'-P energy: -12.689
bonds (distance) P-C4' energy: -17.135
flat angles C4'-P-C4' energy: -16.709
flat angles P-C4'-P energy: -16.139
tors. eta vs tors. theta energy: -23.069
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: 7
=====================================
Write number: 428
Temperature: 1.092857
Total energy: -289.099449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.099449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.316214 (E_RNA)
where:
Base-Base interactions energy: -212.749
where: short stacking energy: -79.023
Base-Backbone interact. energy: -1.003
local terms energy: -75.564189
where:
bonds (distance) C4'-P energy: -12.694
bonds (distance) P-C4' energy: -16.275
flat angles C4'-P-C4' energy: -15.120
flat angles P-C4'-P energy: -9.794
tors. eta vs tors. theta energy: -21.680
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 428
Temperature: 1.157143
Total energy: -293.757610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.757610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.166117 (E_RNA)
where:
Base-Base interactions energy: -212.440
where: short stacking energy: -80.847
Base-Backbone interact. energy: -0.217
local terms energy: -81.509265
where:
bonds (distance) C4'-P energy: -16.838
bonds (distance) P-C4' energy: -15.136
flat angles C4'-P-C4' energy: -18.772
flat angles P-C4'-P energy: -11.873
tors. eta vs tors. theta energy: -18.891
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 428
Temperature: 1.221429
Total energy: -280.891094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.891094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.955465 (E_RNA)
where:
Base-Base interactions energy: -198.735
where: short stacking energy: -76.456
Base-Backbone interact. energy: -0.854
local terms energy: -81.366330
where:
bonds (distance) C4'-P energy: -16.163
bonds (distance) P-C4' energy: -18.121
flat angles C4'-P-C4' energy: -16.563
flat angles P-C4'-P energy: -10.880
tors. eta vs tors. theta energy: -19.638
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: 7, replica: 1
=====================================
Write number: 428
Temperature: 1.285714
Total energy: -277.133074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.133074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.263347 (E_RNA)
where:
Base-Base interactions energy: -198.222
where: short stacking energy: -74.529
Base-Backbone interact. energy: 0.021
local terms energy: -79.062379
where:
bonds (distance) C4'-P energy: -18.210
bonds (distance) P-C4' energy: -18.934
flat angles C4'-P-C4' energy: -13.505
flat angles P-C4'-P energy: -10.249
tors. eta vs tors. theta energy: -18.164
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: 8, replica: 4
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -253.257955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.257955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.532335 (E_RNA)
where:
Base-Base interactions energy: -180.979
where: short stacking energy: -67.889
Base-Backbone interact. energy: -0.950
local terms energy: -71.603411
where:
bonds (distance) C4'-P energy: -13.287
bonds (distance) P-C4' energy: -19.445
flat angles C4'-P-C4' energy: -13.740
flat angles P-C4'-P energy: -9.880
tors. eta vs tors. theta energy: -15.251
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: 1, replica: 5
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -329.799770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.799770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.885383 (E_RNA)
where:
Base-Base interactions energy: -232.835
where: short stacking energy: -94.985
Base-Backbone interact. energy: 0.359
local terms energy: -97.409179
where:
bonds (distance) C4'-P energy: -18.901
bonds (distance) P-C4' energy: -17.995
flat angles C4'-P-C4' energy: -22.471
flat angles P-C4'-P energy: -14.687
tors. eta vs tors. theta energy: -23.356
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: 429
Temperature: 0.964286
Total energy: -333.118295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.118295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.429264 (E_RNA)
where:
Base-Base interactions energy: -240.451
where: short stacking energy: -103.006
Base-Backbone interact. energy: 0.323
local terms energy: -93.300928
where:
bonds (distance) C4'-P energy: -15.833
bonds (distance) P-C4' energy: -19.318
flat angles C4'-P-C4' energy: -20.129
flat angles P-C4'-P energy: -15.954
tors. eta vs tors. theta energy: -22.067
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: 6
=====================================
Write number: 429
Temperature: 1.028571
Total energy: -309.985138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.985138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.071544 (E_RNA)
where:
Base-Base interactions energy: -224.356
where: short stacking energy: -92.819
Base-Backbone interact. energy: -0.257
local terms energy: -85.457846
where:
bonds (distance) C4'-P energy: -18.312
bonds (distance) P-C4' energy: -13.127
flat angles C4'-P-C4' energy: -18.532
flat angles P-C4'-P energy: -14.572
tors. eta vs tors. theta energy: -20.915
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: 2
=====================================
Write number: 429
Temperature: 1.092857
Total energy: -302.436492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.436492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.540725 (E_RNA)
where:
Base-Base interactions energy: -217.863
where: short stacking energy: -88.384
Base-Backbone interact. energy: -0.715
local terms energy: -83.962709
where:
bonds (distance) C4'-P energy: -16.027
bonds (distance) P-C4' energy: -15.738
flat angles C4'-P-C4' energy: -19.093
flat angles P-C4'-P energy: -13.054
tors. eta vs tors. theta energy: -20.051
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: 429
Temperature: 1.157143
Total energy: -290.834729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.834729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.893421 (E_RNA)
where:
Base-Base interactions energy: -211.260
where: short stacking energy: -82.830
Base-Backbone interact. energy: -1.128
local terms energy: -78.506040
where:
bonds (distance) C4'-P energy: -10.329
bonds (distance) P-C4' energy: -17.802
flat angles C4'-P-C4' energy: -21.572
flat angles P-C4'-P energy: -7.384
tors. eta vs tors. theta energy: -21.418
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: 1
=====================================
Write number: 429
Temperature: 1.221429
Total energy: -289.022397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.022397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.239698 (E_RNA)
where:
Base-Base interactions energy: -198.094
where: short stacking energy: -71.115
Base-Backbone interact. energy: -0.592
local terms energy: -90.553660
where:
bonds (distance) C4'-P energy: -18.929
bonds (distance) P-C4' energy: -19.830
flat angles C4'-P-C4' energy: -21.343
flat angles P-C4'-P energy: -13.244
tors. eta vs tors. theta energy: -17.207
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: 7, replica: 3
=====================================
Write number: 429
Temperature: 1.285714
Total energy: -278.292307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.292307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.522542 (E_RNA)
where:
Base-Base interactions energy: -199.856
where: short stacking energy: -76.823
Base-Backbone interact. energy: -0.209
local terms energy: -78.457064
where:
bonds (distance) C4'-P energy: -14.710
bonds (distance) P-C4' energy: -11.567
flat angles C4'-P-C4' energy: -19.793
flat angles P-C4'-P energy: -13.369
tors. eta vs tors. theta energy: -19.018
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: 8, replica: 4
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -252.061465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.061465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.806332 (E_RNA)
where:
Base-Base interactions energy: -172.980
where: short stacking energy: -67.649
Base-Backbone interact. energy: -0.382
local terms energy: -79.443959
where:
bonds (distance) C4'-P energy: -13.828
bonds (distance) P-C4' energy: -19.735
flat angles C4'-P-C4' energy: -18.490
flat angles P-C4'-P energy: -15.783
tors. eta vs tors. theta energy: -11.608
Dist. restrs. and SS energy: 0.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 430
Temperature: 0.900000
Total energy: -330.998294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.998294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.099878 (E_RNA)
where:
Base-Base interactions energy: -241.070
where: short stacking energy: -96.703
Base-Backbone interact. energy: 0.078
local terms energy: -90.107925
where:
bonds (distance) C4'-P energy: -13.747
bonds (distance) P-C4' energy: -18.692
flat angles C4'-P-C4' energy: -20.869
flat angles P-C4'-P energy: -17.219
tors. eta vs tors. theta energy: -19.582
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: 430
Temperature: 0.964286
Total energy: -327.693464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.693464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.790660 (E_RNA)
where:
Base-Base interactions energy: -225.926
where: short stacking energy: -93.033
Base-Backbone interact. energy: -0.721
local terms energy: -101.143673
where:
bonds (distance) C4'-P energy: -21.922
bonds (distance) P-C4' energy: -21.270
flat angles C4'-P-C4' energy: -23.554
flat angles P-C4'-P energy: -13.244
tors. eta vs tors. theta energy: -21.154
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: 6
=====================================
Write number: 430
Temperature: 1.028571
Total energy: -310.247069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.247069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.409108 (E_RNA)
where:
Base-Base interactions energy: -221.062
where: short stacking energy: -91.784
Base-Backbone interact. energy: -0.008
local terms energy: -89.338473
where:
bonds (distance) C4'-P energy: -18.009
bonds (distance) P-C4' energy: -16.153
flat angles C4'-P-C4' energy: -18.111
flat angles P-C4'-P energy: -14.359
tors. eta vs tors. theta energy: -22.707
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 430
Temperature: 1.092857
Total energy: -305.308553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.308553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.518173 (E_RNA)
where:
Base-Base interactions energy: -221.579
where: short stacking energy: -90.851
Base-Backbone interact. energy: -0.577
local terms energy: -83.362931
where:
bonds (distance) C4'-P energy: -14.909
bonds (distance) P-C4' energy: -17.371
flat angles C4'-P-C4' energy: -22.675
flat angles P-C4'-P energy: -8.313
tors. eta vs tors. theta energy: -20.095
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: 7
=====================================
Write number: 430
Temperature: 1.157143
Total energy: -281.346955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.346955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.462914 (E_RNA)
where:
Base-Base interactions energy: -196.578
where: short stacking energy: -71.814
Base-Backbone interact. energy: -0.254
local terms energy: -84.630996
where:
bonds (distance) C4'-P energy: -13.426
bonds (distance) P-C4' energy: -19.436
flat angles C4'-P-C4' energy: -19.032
flat angles P-C4'-P energy: -12.650
tors. eta vs tors. theta energy: -20.087
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: 1
=====================================
Write number: 430
Temperature: 1.221429
Total energy: -302.450195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.450195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.747328 (E_RNA)
where:
Base-Base interactions energy: -219.121
where: short stacking energy: -82.895
Base-Backbone interact. energy: -0.451
local terms energy: -83.175306
where:
bonds (distance) C4'-P energy: -8.817
bonds (distance) P-C4' energy: -19.345
flat angles C4'-P-C4' energy: -21.756
flat angles P-C4'-P energy: -9.622
tors. eta vs tors. theta energy: -23.635
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: 4
=====================================
Write number: 430
Temperature: 1.285714
Total energy: -259.789819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.789819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.827244 (E_RNA)
where:
Base-Base interactions energy: -190.703
where: short stacking energy: -69.819
Base-Backbone interact. energy: 2.354
local terms energy: -71.478665
where:
bonds (distance) C4'-P energy: -6.852
bonds (distance) P-C4' energy: -24.203
flat angles C4'-P-C4' energy: -14.530
flat angles P-C4'-P energy: -10.229
tors. eta vs tors. theta energy: -15.666
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: 430
Temperature: 1.350000
Total energy: -270.668201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.668201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.007876 (E_RNA)
where:
Base-Base interactions energy: -194.758
where: short stacking energy: -72.440
Base-Backbone interact. energy: -0.381
local terms energy: -75.869519
where:
bonds (distance) C4'-P energy: -10.777
bonds (distance) P-C4' energy: -18.618
flat angles C4'-P-C4' energy: -17.363
flat angles P-C4'-P energy: -8.949
tors. eta vs tors. theta energy: -20.163
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: 1, replica: 8
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -345.119566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.119566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.247083 (E_RNA)
where:
Base-Base interactions energy: -246.960
where: short stacking energy: -102.439
Base-Backbone interact. energy: -0.554
local terms energy: -97.732844
where:
bonds (distance) C4'-P energy: -17.650
bonds (distance) P-C4' energy: -17.254
flat angles C4'-P-C4' energy: -20.875
flat angles P-C4'-P energy: -18.423
tors. eta vs tors. theta energy: -23.532
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 431
Temperature: 0.964286
Total energy: -320.192900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.192900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.329323 (E_RNA)
where:
Base-Base interactions energy: -224.412
where: short stacking energy: -93.166
Base-Backbone interact. energy: -1.103
local terms energy: -94.813565
where:
bonds (distance) C4'-P energy: -16.952
bonds (distance) P-C4' energy: -16.449
flat angles C4'-P-C4' energy: -24.355
flat angles P-C4'-P energy: -14.766
tors. eta vs tors. theta energy: -22.291
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: 5
=====================================
Write number: 431
Temperature: 1.028571
Total energy: -311.567328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.567328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.578111 (E_RNA)
where:
Base-Base interactions energy: -225.814
where: short stacking energy: -81.246
Base-Backbone interact. energy: -1.511
local terms energy: -84.252798
where:
bonds (distance) C4'-P energy: -14.356
bonds (distance) P-C4' energy: -21.716
flat angles C4'-P-C4' energy: -14.719
flat angles P-C4'-P energy: -11.704
tors. eta vs tors. theta energy: -21.758
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: 2
=====================================
Write number: 431
Temperature: 1.092857
Total energy: -297.233169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.233169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.485117 (E_RNA)
where:
Base-Base interactions energy: -214.182
where: short stacking energy: -81.861
Base-Backbone interact. energy: -0.424
local terms energy: -82.879293
where:
bonds (distance) C4'-P energy: -15.319
bonds (distance) P-C4' energy: -10.809
flat angles C4'-P-C4' energy: -22.073
flat angles P-C4'-P energy: -12.362
tors. eta vs tors. theta energy: -22.317
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: 5, replica: 7
=====================================
Write number: 431
Temperature: 1.157143
Total energy: -287.331015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.331015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.371253 (E_RNA)
where:
Base-Base interactions energy: -202.395
where: short stacking energy: -73.664
Base-Backbone interact. energy: -0.329
local terms energy: -84.647378
where:
bonds (distance) C4'-P energy: -21.828
bonds (distance) P-C4' energy: -18.477
flat angles C4'-P-C4' energy: -18.441
flat angles P-C4'-P energy: -8.032
tors. eta vs tors. theta energy: -17.870
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: 6, replica: 4
=====================================
Write number: 431
Temperature: 1.221429
Total energy: -275.339299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.339299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.630150 (E_RNA)
where:
Base-Base interactions energy: -198.165
where: short stacking energy: -77.362
Base-Backbone interact. energy: -0.514
local terms energy: -76.951244
where:
bonds (distance) C4'-P energy: -18.994
bonds (distance) P-C4' energy: -12.541
flat angles C4'-P-C4' energy: -15.557
flat angles P-C4'-P energy: -8.966
tors. eta vs tors. theta energy: -20.894
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: 7, replica: 1
=====================================
Write number: 431
Temperature: 1.285714
Total energy: -285.588114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.588114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.792311 (E_RNA)
where:
Base-Base interactions energy: -204.073
where: short stacking energy: -78.309
Base-Backbone interact. energy: -0.833
local terms energy: -80.886854
where:
bonds (distance) C4'-P energy: -14.403
bonds (distance) P-C4' energy: -12.178
flat angles C4'-P-C4' energy: -18.207
flat angles P-C4'-P energy: -12.163
tors. eta vs tors. theta energy: -23.936
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: 8, replica: 3
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -278.490137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.490137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.614188 (E_RNA)
where:
Base-Base interactions energy: -202.389
where: short stacking energy: -80.213
Base-Backbone interact. energy: 0.584
local terms energy: -76.809036
where:
bonds (distance) C4'-P energy: -17.137
bonds (distance) P-C4' energy: -17.057
flat angles C4'-P-C4' energy: -12.542
flat angles P-C4'-P energy: -8.006
tors. eta vs tors. theta energy: -22.068
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: 1, replica: 8
=====================================
Write number: 432
Temperature: 0.900000
Total energy: -334.590315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.590315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.636677 (E_RNA)
where:
Base-Base interactions energy: -239.545
where: short stacking energy: -98.328
Base-Backbone interact. energy: -0.535
local terms energy: -94.556273
where:
bonds (distance) C4'-P energy: -14.889
bonds (distance) P-C4' energy: -16.044
flat angles C4'-P-C4' energy: -21.316
flat angles P-C4'-P energy: -18.481
tors. eta vs tors. theta energy: -23.826
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: 432
Temperature: 0.964286
Total energy: -323.704714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.704714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.926635 (E_RNA)
where:
Base-Base interactions energy: -233.606
where: short stacking energy: -89.382
Base-Backbone interact. energy: -0.477
local terms energy: -89.843989
where:
bonds (distance) C4'-P energy: -17.720
bonds (distance) P-C4' energy: -20.119
flat angles C4'-P-C4' energy: -14.782
flat angles P-C4'-P energy: -12.480
tors. eta vs tors. theta energy: -24.743
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: 2
=====================================
Write number: 432
Temperature: 1.028571
Total energy: -314.247301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.247301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.274747 (E_RNA)
where:
Base-Base interactions energy: -227.374
where: short stacking energy: -89.998
Base-Backbone interact. energy: -0.355
local terms energy: -86.545067
where:
bonds (distance) C4'-P energy: -20.138
bonds (distance) P-C4' energy: -15.709
flat angles C4'-P-C4' energy: -20.562
flat angles P-C4'-P energy: -7.456
tors. eta vs tors. theta energy: -22.680
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: 5
=====================================
Write number: 432
Temperature: 1.092857
Total energy: -311.053793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.053793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.135444 (E_RNA)
where:
Base-Base interactions energy: -225.839
where: short stacking energy: -88.732
Base-Backbone interact. energy: -0.724
local terms energy: -84.571848
where:
bonds (distance) C4'-P energy: -16.089
bonds (distance) P-C4' energy: -18.430
flat angles C4'-P-C4' energy: -16.065
flat angles P-C4'-P energy: -11.428
tors. eta vs tors. theta energy: -22.560
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: 432
Temperature: 1.157143
Total energy: -303.524912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.524912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.577142 (E_RNA)
where:
Base-Base interactions energy: -215.614
where: short stacking energy: -85.961
Base-Backbone interact. energy: -0.711
local terms energy: -87.252525
where:
bonds (distance) C4'-P energy: -18.972
bonds (distance) P-C4' energy: -13.782
flat angles C4'-P-C4' energy: -13.784
flat angles P-C4'-P energy: -15.662
tors. eta vs tors. theta energy: -25.053
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: 4
=====================================
Write number: 432
Temperature: 1.221429
Total energy: -262.278585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.278585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.375440 (E_RNA)
where:
Base-Base interactions energy: -194.206
where: short stacking energy: -67.082
Base-Backbone interact. energy: -1.870
local terms energy: -66.299182
where:
bonds (distance) C4'-P energy: -18.490
bonds (distance) P-C4' energy: -14.432
flat angles C4'-P-C4' energy: -12.220
flat angles P-C4'-P energy: -10.186
tors. eta vs tors. theta energy: -10.971
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: 7, replica: 3
=====================================
Write number: 432
Temperature: 1.285714
Total energy: -276.315505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.315505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.031683 (E_RNA)
where:
Base-Base interactions energy: -185.291
where: short stacking energy: -73.226
Base-Backbone interact. energy: -0.500
local terms energy: -91.241064
where:
bonds (distance) C4'-P energy: -20.316
bonds (distance) P-C4' energy: -17.598
flat angles C4'-P-C4' energy: -17.121
flat angles P-C4'-P energy: -15.598
tors. eta vs tors. theta energy: -20.608
Dist. restrs. and SS energy: 0.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -272.323680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.323680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.988714 (E_RNA)
where:
Base-Base interactions energy: -201.870
where: short stacking energy: -90.186
Base-Backbone interact. energy: -0.218
local terms energy: -70.901130
where:
bonds (distance) C4'-P energy: -13.559
bonds (distance) P-C4' energy: -12.993
flat angles C4'-P-C4' energy: -18.091
flat angles P-C4'-P energy: -8.767
tors. eta vs tors. theta energy: -17.491
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 433
Temperature: 0.900000
Total energy: -344.549541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.549541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.641884 (E_RNA)
where:
Base-Base interactions energy: -248.712
where: short stacking energy: -97.402
Base-Backbone interact. energy: 0.189
local terms energy: -96.118057
where:
bonds (distance) C4'-P energy: -21.967
bonds (distance) P-C4' energy: -18.283
flat angles C4'-P-C4' energy: -21.781
flat angles P-C4'-P energy: -12.695
tors. eta vs tors. theta energy: -21.392
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 433
Temperature: 0.964286
Total energy: -314.556432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.556432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.604572 (E_RNA)
where:
Base-Base interactions energy: -217.045
where: short stacking energy: -91.005
Base-Backbone interact. energy: -0.645
local terms energy: -96.914109
where:
bonds (distance) C4'-P energy: -17.515
bonds (distance) P-C4' energy: -19.816
flat angles C4'-P-C4' energy: -21.440
flat angles P-C4'-P energy: -15.918
tors. eta vs tors. theta energy: -22.224
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: 433
Temperature: 1.028571
Total energy: -307.394994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.394994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.484274 (E_RNA)
where:
Base-Base interactions energy: -216.101
where: short stacking energy: -82.493
Base-Backbone interact. energy: -0.940
local terms energy: -90.443667
where:
bonds (distance) C4'-P energy: -15.592
bonds (distance) P-C4' energy: -16.481
flat angles C4'-P-C4' energy: -21.038
flat angles P-C4'-P energy: -13.676
tors. eta vs tors. theta energy: -23.658
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: 7
=====================================
Write number: 433
Temperature: 1.092857
Total energy: -310.633810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.633810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.699208 (E_RNA)
where:
Base-Base interactions energy: -222.026
where: short stacking energy: -87.634
Base-Backbone interact. energy: -0.448
local terms energy: -88.224534
where:
bonds (distance) C4'-P energy: -14.822
bonds (distance) P-C4' energy: -22.181
flat angles C4'-P-C4' energy: -13.870
flat angles P-C4'-P energy: -13.597
tors. eta vs tors. theta energy: -23.755
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 433
Temperature: 1.157143
Total energy: -317.736671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.736671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.875821 (E_RNA)
where:
Base-Base interactions energy: -227.688
where: short stacking energy: -85.227
Base-Backbone interact. energy: -0.487
local terms energy: -89.700754
where:
bonds (distance) C4'-P energy: -15.968
bonds (distance) P-C4' energy: -18.340
flat angles C4'-P-C4' energy: -19.739
flat angles P-C4'-P energy: -12.448
tors. eta vs tors. theta energy: -23.206
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: 6, replica: 4
=====================================
Write number: 433
Temperature: 1.221429
Total energy: -274.121182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.121182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.147298 (E_RNA)
where:
Base-Base interactions energy: -205.904
where: short stacking energy: -75.685
Base-Backbone interact. energy: 2.110
local terms energy: -70.353417
where:
bonds (distance) C4'-P energy: -17.555
bonds (distance) P-C4' energy: -18.054
flat angles C4'-P-C4' energy: -14.265
flat angles P-C4'-P energy: -2.309
tors. eta vs tors. theta energy: -18.172
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: 7, replica: 3
=====================================
Write number: 433
Temperature: 1.285714
Total energy: -281.128698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.128698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.477564 (E_RNA)
where:
Base-Base interactions energy: -205.966
where: short stacking energy: -84.471
Base-Backbone interact. energy: -0.155
local terms energy: -75.356792
where:
bonds (distance) C4'-P energy: -16.916
bonds (distance) P-C4' energy: -11.793
flat angles C4'-P-C4' energy: -14.416
flat angles P-C4'-P energy: -11.640
tors. eta vs tors. theta energy: -20.591
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: 8, replica: 1
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -269.884253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.884253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.139635 (E_RNA)
where:
Base-Base interactions energy: -191.594
where: short stacking energy: -72.683
Base-Backbone interact. energy: -0.971
local terms energy: -77.574917
where:
bonds (distance) C4'-P energy: -10.732
bonds (distance) P-C4' energy: -16.475
flat angles C4'-P-C4' energy: -21.536
flat angles P-C4'-P energy: -12.929
tors. eta vs tors. theta energy: -15.903
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: 1, replica: 8
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -342.988730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.988730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.114263 (E_RNA)
where:
Base-Base interactions energy: -252.951
where: short stacking energy: -95.908
Base-Backbone interact. energy: -0.387
local terms energy: -89.776438
where:
bonds (distance) C4'-P energy: -16.529
bonds (distance) P-C4' energy: -17.922
flat angles C4'-P-C4' energy: -21.601
flat angles P-C4'-P energy: -11.446
tors. eta vs tors. theta energy: -22.279
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: 2
=====================================
Write number: 434
Temperature: 0.964286
Total energy: -319.669184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.669184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.872312 (E_RNA)
where:
Base-Base interactions energy: -232.794
where: short stacking energy: -89.416
Base-Backbone interact. energy: 1.170
local terms energy: -88.248631
where:
bonds (distance) C4'-P energy: -18.634
bonds (distance) P-C4' energy: -12.423
flat angles C4'-P-C4' energy: -23.300
flat angles P-C4'-P energy: -14.913
tors. eta vs tors. theta energy: -18.979
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: 6
=====================================
Write number: 434
Temperature: 1.028571
Total energy: -326.245899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.245899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.670342 (E_RNA)
where:
Base-Base interactions energy: -229.147
where: short stacking energy: -101.835
Base-Backbone interact. energy: -0.778
local terms energy: -96.745239
where:
bonds (distance) C4'-P energy: -14.774
bonds (distance) P-C4' energy: -23.544
flat angles C4'-P-C4' energy: -22.364
flat angles P-C4'-P energy: -10.479
tors. eta vs tors. theta energy: -25.584
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: 4, replica: 7
=====================================
Write number: 434
Temperature: 1.092857
Total energy: -287.782721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.782721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.818436 (E_RNA)
where:
Base-Base interactions energy: -212.135
where: short stacking energy: -78.290
Base-Backbone interact. energy: -0.232
local terms energy: -75.451536
where:
bonds (distance) C4'-P energy: -12.007
bonds (distance) P-C4' energy: -18.458
flat angles C4'-P-C4' energy: -18.380
flat angles P-C4'-P energy: -10.811
tors. eta vs tors. theta energy: -15.794
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: 5
=====================================
Write number: 434
Temperature: 1.157143
Total energy: -324.358203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.358203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.435721 (E_RNA)
where:
Base-Base interactions energy: -224.827
where: short stacking energy: -88.438
Base-Backbone interact. energy: -0.822
local terms energy: -98.786878
where:
bonds (distance) C4'-P energy: -18.955
bonds (distance) P-C4' energy: -18.103
flat angles C4'-P-C4' energy: -20.662
flat angles P-C4'-P energy: -15.222
tors. eta vs tors. theta energy: -25.845
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 434
Temperature: 1.221429
Total energy: -265.923992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.923992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.113692 (E_RNA)
where:
Base-Base interactions energy: -195.787
where: short stacking energy: -64.474
Base-Backbone interact. energy: -0.347
local terms energy: -69.979931
where:
bonds (distance) C4'-P energy: -14.173
bonds (distance) P-C4' energy: -19.382
flat angles C4'-P-C4' energy: -14.275
flat angles P-C4'-P energy: -11.089
tors. eta vs tors. theta energy: -11.060
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: 1
=====================================
Write number: 434
Temperature: 1.285714
Total energy: -255.761232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.761232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.150450 (E_RNA)
where:
Base-Base interactions energy: -196.908
where: short stacking energy: -70.500
Base-Backbone interact. energy: -0.476
local terms energy: -58.766505
where:
bonds (distance) C4'-P energy: -4.929
bonds (distance) P-C4' energy: -17.938
flat angles C4'-P-C4' energy: -15.328
flat angles P-C4'-P energy: -7.029
tors. eta vs tors. theta energy: -13.543
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: 8, replica: 3
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -274.963443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.963443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.070606 (E_RNA)
where:
Base-Base interactions energy: -192.972
where: short stacking energy: -66.456
Base-Backbone interact. energy: -1.069
local terms energy: -81.029325
where:
bonds (distance) C4'-P energy: -16.517
bonds (distance) P-C4' energy: -16.992
flat angles C4'-P-C4' energy: -15.884
flat angles P-C4'-P energy: -14.785
tors. eta vs tors. theta energy: -16.851
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: 1, replica: 8
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -349.203006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.203006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.209701 (E_RNA)
where:
Base-Base interactions energy: -254.183
where: short stacking energy: -100.092
Base-Backbone interact. energy: -0.734
local terms energy: -94.292798
where:
bonds (distance) C4'-P energy: -17.621
bonds (distance) P-C4' energy: -21.376
flat angles C4'-P-C4' energy: -19.915
flat angles P-C4'-P energy: -13.637
tors. eta vs tors. theta energy: -21.744
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: 6
=====================================
Write number: 435
Temperature: 0.964286
Total energy: -321.992001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.992001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.008536 (E_RNA)
where:
Base-Base interactions energy: -237.204
where: short stacking energy: -87.480
Base-Backbone interact. energy: -0.748
local terms energy: -84.056432
where:
bonds (distance) C4'-P energy: -13.148
bonds (distance) P-C4' energy: -17.751
flat angles C4'-P-C4' energy: -15.842
flat angles P-C4'-P energy: -14.253
tors. eta vs tors. theta energy: -23.064
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: 2
=====================================
Write number: 435
Temperature: 1.028571
Total energy: -316.751091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.751091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.868205 (E_RNA)
where:
Base-Base interactions energy: -228.865
where: short stacking energy: -89.842
Base-Backbone interact. energy: -1.012
local terms energy: -86.990885
where:
bonds (distance) C4'-P energy: -16.811
bonds (distance) P-C4' energy: -14.260
flat angles C4'-P-C4' energy: -20.785
flat angles P-C4'-P energy: -15.325
tors. eta vs tors. theta energy: -19.810
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: 4, replica: 5
=====================================
Write number: 435
Temperature: 1.092857
Total energy: -318.462133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.462133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.788290 (E_RNA)
where:
Base-Base interactions energy: -227.316
where: short stacking energy: -90.819
Base-Backbone interact. energy: -0.189
local terms energy: -91.283311
where:
bonds (distance) C4'-P energy: -20.210
bonds (distance) P-C4' energy: -22.602
flat angles C4'-P-C4' energy: -16.852
flat angles P-C4'-P energy: -10.962
tors. eta vs tors. theta energy: -20.658
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 435
Temperature: 1.157143
Total energy: -300.869189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.869189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.869189 (E_RNA)
where:
Base-Base interactions energy: -215.228
where: short stacking energy: -85.149
Base-Backbone interact. energy: -0.140
local terms energy: -85.500887
where:
bonds (distance) C4'-P energy: -15.451
bonds (distance) P-C4' energy: -18.974
flat angles C4'-P-C4' energy: -20.255
flat angles P-C4'-P energy: -8.745
tors. eta vs tors. theta energy: -22.075
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: 1
=====================================
Write number: 435
Temperature: 1.221429
Total energy: -278.365536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.365536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.434953 (E_RNA)
where:
Base-Base interactions energy: -202.390
where: short stacking energy: -82.767
Base-Backbone interact. energy: -0.540
local terms energy: -75.504452
where:
bonds (distance) C4'-P energy: -10.948
bonds (distance) P-C4' energy: -13.641
flat angles C4'-P-C4' energy: -19.957
flat angles P-C4'-P energy: -12.067
tors. eta vs tors. theta energy: -18.892
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: 4
=====================================
Write number: 435
Temperature: 1.285714
Total energy: -274.710701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.710701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.014538 (E_RNA)
where:
Base-Base interactions energy: -207.274
where: short stacking energy: -85.403
Base-Backbone interact. energy: -0.689
local terms energy: -67.051339
where:
bonds (distance) C4'-P energy: -11.522
bonds (distance) P-C4' energy: -17.717
flat angles C4'-P-C4' energy: -15.401
flat angles P-C4'-P energy: -4.584
tors. eta vs tors. theta energy: -17.828
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: 8, replica: 3
=====================================
Write number: 435
Temperature: 1.350000
Total energy: -265.200754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.200754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.571927 (E_RNA)
where:
Base-Base interactions energy: -194.422
where: short stacking energy: -64.831
Base-Backbone interact. energy: 2.303
local terms energy: -73.453587
where:
bonds (distance) C4'-P energy: -17.165
bonds (distance) P-C4' energy: -13.775
flat angles C4'-P-C4' energy: -13.403
flat angles P-C4'-P energy: -14.421
tors. eta vs tors. theta energy: -14.690
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -326.096015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.096015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.192377 (E_RNA)
where:
Base-Base interactions energy: -236.874
where: short stacking energy: -96.206
Base-Backbone interact. energy: -0.400
local terms energy: -88.917879
where:
bonds (distance) C4'-P energy: -12.984
bonds (distance) P-C4' energy: -22.410
flat angles C4'-P-C4' energy: -16.828
flat angles P-C4'-P energy: -12.388
tors. eta vs tors. theta energy: -24.308
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: 8
=====================================
Write number: 436
Temperature: 0.964286
Total energy: -337.945368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.945368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.068993 (E_RNA)
where:
Base-Base interactions energy: -241.964
where: short stacking energy: -103.094
Base-Backbone interact. energy: -0.488
local terms energy: -95.617068
where:
bonds (distance) C4'-P energy: -20.974
bonds (distance) P-C4' energy: -14.652
flat angles C4'-P-C4' energy: -23.096
flat angles P-C4'-P energy: -13.967
tors. eta vs tors. theta energy: -22.928
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: 5
=====================================
Write number: 436
Temperature: 1.028571
Total energy: -319.234878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.234878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.275169 (E_RNA)
where:
Base-Base interactions energy: -232.302
where: short stacking energy: -93.887
Base-Backbone interact. energy: -0.620
local terms energy: -86.353660
where:
bonds (distance) C4'-P energy: -16.692
bonds (distance) P-C4' energy: -18.325
flat angles C4'-P-C4' energy: -19.393
flat angles P-C4'-P energy: -12.235
tors. eta vs tors. theta energy: -19.709
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 436
Temperature: 1.092857
Total energy: -305.471406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.471406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.851090 (E_RNA)
where:
Base-Base interactions energy: -228.942
where: short stacking energy: -91.155
Base-Backbone interact. energy: -0.602
local terms energy: -76.307095
where:
bonds (distance) C4'-P energy: -18.102
bonds (distance) P-C4' energy: -15.905
flat angles C4'-P-C4' energy: -14.560
flat angles P-C4'-P energy: -8.990
tors. eta vs tors. theta energy: -18.751
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 436
Temperature: 1.157143
Total energy: -295.246153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.246153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.443826 (E_RNA)
where:
Base-Base interactions energy: -208.167
where: short stacking energy: -78.582
Base-Backbone interact. energy: -0.533
local terms energy: -86.743383
where:
bonds (distance) C4'-P energy: -14.289
bonds (distance) P-C4' energy: -19.989
flat angles C4'-P-C4' energy: -18.928
flat angles P-C4'-P energy: -13.768
tors. eta vs tors. theta energy: -19.770
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: 6, replica: 7
=====================================
Write number: 436
Temperature: 1.221429
Total energy: -305.886375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.886375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.102050 (E_RNA)
where:
Base-Base interactions energy: -218.248
where: short stacking energy: -86.916
Base-Backbone interact. energy: -0.124
local terms energy: -87.729951
where:
bonds (distance) C4'-P energy: -11.866
bonds (distance) P-C4' energy: -18.015
flat angles C4'-P-C4' energy: -20.173
flat angles P-C4'-P energy: -14.376
tors. eta vs tors. theta energy: -23.300
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 436
Temperature: 1.285714
Total energy: -265.240624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.240624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.565398 (E_RNA)
where:
Base-Base interactions energy: -193.311
where: short stacking energy: -69.703
Base-Backbone interact. energy: -0.315
local terms energy: -71.939070
where:
bonds (distance) C4'-P energy: -15.022
bonds (distance) P-C4' energy: -9.936
flat angles C4'-P-C4' energy: -18.266
flat angles P-C4'-P energy: -11.751
tors. eta vs tors. theta energy: -16.963
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: 8, replica: 4
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -262.921778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.921778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.978822 (E_RNA)
where:
Base-Base interactions energy: -192.746
where: short stacking energy: -69.524
Base-Backbone interact. energy: -1.237
local terms energy: -68.996154
where:
bonds (distance) C4'-P energy: -15.130
bonds (distance) P-C4' energy: -12.087
flat angles C4'-P-C4' energy: -14.805
flat angles P-C4'-P energy: -9.801
tors. eta vs tors. theta energy: -17.174
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: 1, replica: 6
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -334.752412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.752412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.774562 (E_RNA)
where:
Base-Base interactions energy: -240.539
where: short stacking energy: -94.722
Base-Backbone interact. energy: -0.739
local terms energy: -93.496687
where:
bonds (distance) C4'-P energy: -14.321
bonds (distance) P-C4' energy: -20.227
flat angles C4'-P-C4' energy: -20.208
flat angles P-C4'-P energy: -12.944
tors. eta vs tors. theta energy: -25.796
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: 5
=====================================
Write number: 437
Temperature: 0.964286
Total energy: -330.270850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.270850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.303225 (E_RNA)
where:
Base-Base interactions energy: -236.297
where: short stacking energy: -89.086
Base-Backbone interact. energy: -0.496
local terms energy: -93.510474
where:
bonds (distance) C4'-P energy: -16.163
bonds (distance) P-C4' energy: -20.759
flat angles C4'-P-C4' energy: -21.702
flat angles P-C4'-P energy: -13.933
tors. eta vs tors. theta energy: -20.953
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: 437
Temperature: 1.028571
Total energy: -322.021695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.021695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.299688 (E_RNA)
where:
Base-Base interactions energy: -235.614
where: short stacking energy: -88.599
Base-Backbone interact. energy: -0.562
local terms energy: -86.123892
where:
bonds (distance) C4'-P energy: -15.774
bonds (distance) P-C4' energy: -20.410
flat angles C4'-P-C4' energy: -15.440
flat angles P-C4'-P energy: -13.529
tors. eta vs tors. theta energy: -20.971
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 437
Temperature: 1.092857
Total energy: -293.636283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.636283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.739625 (E_RNA)
where:
Base-Base interactions energy: -211.480
where: short stacking energy: -76.688
Base-Backbone interact. energy: 0.966
local terms energy: -83.225298
where:
bonds (distance) C4'-P energy: -16.838
bonds (distance) P-C4' energy: -18.946
flat angles C4'-P-C4' energy: -19.508
flat angles P-C4'-P energy: -13.146
tors. eta vs tors. theta energy: -14.788
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: 2
=====================================
Write number: 437
Temperature: 1.157143
Total energy: -300.941744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.941744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.091289 (E_RNA)
where:
Base-Base interactions energy: -220.313
where: short stacking energy: -85.294
Base-Backbone interact. energy: -0.641
local terms energy: -80.136729
where:
bonds (distance) C4'-P energy: -19.306
bonds (distance) P-C4' energy: -16.035
flat angles C4'-P-C4' energy: -14.753
flat angles P-C4'-P energy: -10.254
tors. eta vs tors. theta energy: -19.789
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: 3
=====================================
Write number: 437
Temperature: 1.221429
Total energy: -281.307941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.307941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.593499 (E_RNA)
where:
Base-Base interactions energy: -209.825
where: short stacking energy: -72.252
Base-Backbone interact. energy: -2.451
local terms energy: -69.317466
where:
bonds (distance) C4'-P energy: -14.873
bonds (distance) P-C4' energy: -14.679
flat angles C4'-P-C4' energy: -12.568
flat angles P-C4'-P energy: -9.688
tors. eta vs tors. theta energy: -17.510
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 437
Temperature: 1.285714
Total energy: -263.494054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.494054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.691586 (E_RNA)
where:
Base-Base interactions energy: -200.822
where: short stacking energy: -75.186
Base-Backbone interact. energy: -1.145
local terms energy: -61.724067
where:
bonds (distance) C4'-P energy: -9.483
bonds (distance) P-C4' energy: -15.684
flat angles C4'-P-C4' energy: -12.992
flat angles P-C4'-P energy: -5.829
tors. eta vs tors. theta energy: -17.737
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: 8, replica: 4
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -263.653048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.653048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.220243 (E_RNA)
where:
Base-Base interactions energy: -182.118
where: short stacking energy: -72.724
Base-Backbone interact. energy: 3.848
local terms energy: -85.950827
where:
bonds (distance) C4'-P energy: -19.578
bonds (distance) P-C4' energy: -19.876
flat angles C4'-P-C4' energy: -16.984
flat angles P-C4'-P energy: -12.915
tors. eta vs tors. theta energy: -16.598
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: 1, replica: 6
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -338.741583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.741583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.749732 (E_RNA)
where:
Base-Base interactions energy: -245.077
where: short stacking energy: -94.316
Base-Backbone interact. energy: -0.370
local terms energy: -93.303119
where:
bonds (distance) C4'-P energy: -21.388
bonds (distance) P-C4' energy: -21.888
flat angles C4'-P-C4' energy: -19.069
flat angles P-C4'-P energy: -6.955
tors. eta vs tors. theta energy: -24.003
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: 438
Temperature: 0.964286
Total energy: -321.048365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.048365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.127683 (E_RNA)
where:
Base-Base interactions energy: -225.060
where: short stacking energy: -82.311
Base-Backbone interact. energy: -0.623
local terms energy: -95.444486
where:
bonds (distance) C4'-P energy: -14.215
bonds (distance) P-C4' energy: -19.570
flat angles C4'-P-C4' energy: -23.969
flat angles P-C4'-P energy: -16.028
tors. eta vs tors. theta energy: -21.663
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 438
Temperature: 1.028571
Total energy: -326.597601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.597601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.597601 (E_RNA)
where:
Base-Base interactions energy: -230.499
where: short stacking energy: -91.138
Base-Backbone interact. energy: -0.938
local terms energy: -95.161127
where:
bonds (distance) C4'-P energy: -19.276
bonds (distance) P-C4' energy: -19.626
flat angles C4'-P-C4' energy: -18.062
flat angles P-C4'-P energy: -15.635
tors. eta vs tors. theta energy: -22.563
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: 438
Temperature: 1.092857
Total energy: -302.092342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.092342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.223947 (E_RNA)
where:
Base-Base interactions energy: -214.472
where: short stacking energy: -74.697
Base-Backbone interact. energy: -1.227
local terms energy: -86.525261
where:
bonds (distance) C4'-P energy: -15.782
bonds (distance) P-C4' energy: -22.683
flat angles C4'-P-C4' energy: -14.544
flat angles P-C4'-P energy: -16.302
tors. eta vs tors. theta energy: -17.213
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: 3
=====================================
Write number: 438
Temperature: 1.157143
Total energy: -283.183328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.183328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.283914 (E_RNA)
where:
Base-Base interactions energy: -205.028
where: short stacking energy: -70.968
Base-Backbone interact. energy: -1.279
local terms energy: -76.977470
where:
bonds (distance) C4'-P energy: -10.973
bonds (distance) P-C4' energy: -20.361
flat angles C4'-P-C4' energy: -17.790
flat angles P-C4'-P energy: -10.124
tors. eta vs tors. theta energy: -17.729
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: 2
=====================================
Write number: 438
Temperature: 1.221429
Total energy: -310.021597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.021597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.084683 (E_RNA)
where:
Base-Base interactions energy: -221.622
where: short stacking energy: -89.678
Base-Backbone interact. energy: 0.035
local terms energy: -88.497794
where:
bonds (distance) C4'-P energy: -16.644
bonds (distance) P-C4' energy: -20.265
flat angles C4'-P-C4' energy: -17.215
flat angles P-C4'-P energy: -12.613
tors. eta vs tors. theta energy: -21.761
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: 4
=====================================
Write number: 438
Temperature: 1.285714
Total energy: -277.145927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.145927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.302187 (E_RNA)
where:
Base-Base interactions energy: -201.041
where: short stacking energy: -72.776
Base-Backbone interact. energy: -0.295
local terms energy: -75.965687
where:
bonds (distance) C4'-P energy: -15.575
bonds (distance) P-C4' energy: -19.430
flat angles C4'-P-C4' energy: -19.262
flat angles P-C4'-P energy: -6.907
tors. eta vs tors. theta energy: -14.792
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: 8, replica: 7
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -265.371911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.371911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.873187 (E_RNA)
where:
Base-Base interactions energy: -191.961
where: short stacking energy: -73.948
Base-Backbone interact. energy: 0.277
local terms energy: -74.190057
where:
bonds (distance) C4'-P energy: -15.717
bonds (distance) P-C4' energy: -19.977
flat angles C4'-P-C4' energy: -14.069
flat angles P-C4'-P energy: -7.853
tors. eta vs tors. theta energy: -16.575
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: 1, replica: 6
=====================================
Write number: 439
Temperature: 0.900000
Total energy: -341.556281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.556281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.614833 (E_RNA)
where:
Base-Base interactions energy: -241.252
where: short stacking energy: -98.569
Base-Backbone interact. energy: -0.221
local terms energy: -100.141608
where:
bonds (distance) C4'-P energy: -21.967
bonds (distance) P-C4' energy: -19.862
flat angles C4'-P-C4' energy: -18.966
flat angles P-C4'-P energy: -14.389
tors. eta vs tors. theta energy: -24.958
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: 439
Temperature: 0.964286
Total energy: -335.951382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.951382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.003999 (E_RNA)
where:
Base-Base interactions energy: -245.833
where: short stacking energy: -92.075
Base-Backbone interact. energy: -0.225
local terms energy: -89.945020
where:
bonds (distance) C4'-P energy: -17.318
bonds (distance) P-C4' energy: -22.423
flat angles C4'-P-C4' energy: -19.071
flat angles P-C4'-P energy: -11.685
tors. eta vs tors. theta energy: -19.447
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: 439
Temperature: 1.028571
Total energy: -320.019190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.019190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.179324 (E_RNA)
where:
Base-Base interactions energy: -225.968
where: short stacking energy: -95.976
Base-Backbone interact. energy: -0.468
local terms energy: -93.743675
where:
bonds (distance) C4'-P energy: -19.701
bonds (distance) P-C4' energy: -18.035
flat angles C4'-P-C4' energy: -20.113
flat angles P-C4'-P energy: -17.292
tors. eta vs tors. theta energy: -18.603
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 439
Temperature: 1.092857
Total energy: -290.301545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.301545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.503792 (E_RNA)
where:
Base-Base interactions energy: -206.996
where: short stacking energy: -74.099
Base-Backbone interact. energy: -1.263
local terms energy: -82.244418
where:
bonds (distance) C4'-P energy: -17.861
bonds (distance) P-C4' energy: -18.696
flat angles C4'-P-C4' energy: -18.189
flat angles P-C4'-P energy: -10.893
tors. eta vs tors. theta energy: -16.606
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 439
Temperature: 1.157143
Total energy: -286.660303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.660303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.095886 (E_RNA)
where:
Base-Base interactions energy: -214.329
where: short stacking energy: -74.445
Base-Backbone interact. energy: -0.887
local terms energy: -71.879973
where:
bonds (distance) C4'-P energy: -18.797
bonds (distance) P-C4' energy: -11.937
flat angles C4'-P-C4' energy: -11.866
flat angles P-C4'-P energy: -14.652
tors. eta vs tors. theta energy: -14.629
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: 6, replica: 4
=====================================
Write number: 439
Temperature: 1.221429
Total energy: -300.030696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.030696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.099119 (E_RNA)
where:
Base-Base interactions energy: -213.000
where: short stacking energy: -80.688
Base-Backbone interact. energy: -0.150
local terms energy: -86.948398
where:
bonds (distance) C4'-P energy: -15.801
bonds (distance) P-C4' energy: -21.959
flat angles C4'-P-C4' energy: -17.608
flat angles P-C4'-P energy: -12.080
tors. eta vs tors. theta energy: -19.500
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: 7, replica: 2
=====================================
Write number: 439
Temperature: 1.285714
Total energy: -295.922366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.922366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.295344 (E_RNA)
where:
Base-Base interactions energy: -207.854
where: short stacking energy: -78.681
Base-Backbone interact. energy: -0.772
local terms energy: -87.668970
where:
bonds (distance) C4'-P energy: -15.964
bonds (distance) P-C4' energy: -16.218
flat angles C4'-P-C4' energy: -20.538
flat angles P-C4'-P energy: -13.378
tors. eta vs tors. theta energy: -21.571
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -271.982333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.982333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.089770 (E_RNA)
where:
Base-Base interactions energy: -195.549
where: short stacking energy: -74.366
Base-Backbone interact. energy: 0.389
local terms energy: -76.929140
where:
bonds (distance) C4'-P energy: -16.962
bonds (distance) P-C4' energy: -16.784
flat angles C4'-P-C4' energy: -18.013
flat angles P-C4'-P energy: -8.526
tors. eta vs tors. theta energy: -16.644
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: 1, replica: 8
=====================================
Write number: 440
Temperature: 0.900000
Total energy: -346.435440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.435440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.435440 (E_RNA)
where:
Base-Base interactions energy: -246.649
where: short stacking energy: -97.476
Base-Backbone interact. energy: 0.623
local terms energy: -100.408960
where:
bonds (distance) C4'-P energy: -20.892
bonds (distance) P-C4' energy: -23.368
flat angles C4'-P-C4' energy: -21.379
flat angles P-C4'-P energy: -11.116
tors. eta vs tors. theta energy: -23.654
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: 440
Temperature: 0.964286
Total energy: -332.769972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.769972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.830373 (E_RNA)
where:
Base-Base interactions energy: -238.110
where: short stacking energy: -102.115
Base-Backbone interact. energy: -0.264
local terms energy: -94.456561
where:
bonds (distance) C4'-P energy: -16.165
bonds (distance) P-C4' energy: -21.964
flat angles C4'-P-C4' energy: -14.154
flat angles P-C4'-P energy: -17.218
tors. eta vs tors. theta energy: -24.956
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: 5
=====================================
Write number: 440
Temperature: 1.028571
Total energy: -326.578291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.578291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.678390 (E_RNA)
where:
Base-Base interactions energy: -230.467
where: short stacking energy: -87.168
Base-Backbone interact. energy: -0.503
local terms energy: -95.707855
where:
bonds (distance) C4'-P energy: -17.518
bonds (distance) P-C4' energy: -19.353
flat angles C4'-P-C4' energy: -20.499
flat angles P-C4'-P energy: -17.000
tors. eta vs tors. theta energy: -21.338
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: 3
=====================================
Write number: 440
Temperature: 1.092857
Total energy: -306.711385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.711385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.820346 (E_RNA)
where:
Base-Base interactions energy: -225.241
where: short stacking energy: -79.843
Base-Backbone interact. energy: -1.230
local terms energy: -80.348823
where:
bonds (distance) C4'-P energy: -17.634
bonds (distance) P-C4' energy: -11.310
flat angles C4'-P-C4' energy: -17.493
flat angles P-C4'-P energy: -14.173
tors. eta vs tors. theta energy: -19.740
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 440
Temperature: 1.157143
Total energy: -309.962743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.962743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.190126 (E_RNA)
where:
Base-Base interactions energy: -222.221
where: short stacking energy: -86.168
Base-Backbone interact. energy: 0.092
local terms energy: -88.060291
where:
bonds (distance) C4'-P energy: -16.677
bonds (distance) P-C4' energy: -19.741
flat angles C4'-P-C4' energy: -20.455
flat angles P-C4'-P energy: -9.057
tors. eta vs tors. theta energy: -22.129
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: 440
Temperature: 1.221429
Total energy: -282.160979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.160979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.397192 (E_RNA)
where:
Base-Base interactions energy: -210.562
where: short stacking energy: -88.965
Base-Backbone interact. energy: -0.460
local terms energy: -71.374649
where:
bonds (distance) C4'-P energy: -10.451
bonds (distance) P-C4' energy: -19.421
flat angles C4'-P-C4' energy: -14.308
flat angles P-C4'-P energy: -9.990
tors. eta vs tors. theta energy: -17.205
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 440
Temperature: 1.285714
Total energy: -287.719648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.719648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.964104 (E_RNA)
where:
Base-Base interactions energy: -209.636
where: short stacking energy: -85.747
Base-Backbone interact. energy: 0.967
local terms energy: -79.294989
where:
bonds (distance) C4'-P energy: -14.076
bonds (distance) P-C4' energy: -11.423
flat angles C4'-P-C4' energy: -17.662
flat angles P-C4'-P energy: -12.897
tors. eta vs tors. theta energy: -23.237
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: 8, replica: 7
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -278.616249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.616249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.180529 (E_RNA)
where:
Base-Base interactions energy: -198.431
where: short stacking energy: -81.977
Base-Backbone interact. energy: -1.064
local terms energy: -79.685616
where:
bonds (distance) C4'-P energy: -18.358
bonds (distance) P-C4' energy: -11.421
flat angles C4'-P-C4' energy: -16.259
flat angles P-C4'-P energy: -10.884
tors. eta vs tors. theta energy: -22.762
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 441
Temperature: 0.900000
Total energy: -340.218412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.218412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.373014 (E_RNA)
where:
Base-Base interactions energy: -249.126
where: short stacking energy: -94.472
Base-Backbone interact. energy: -0.321
local terms energy: -90.926221
where:
bonds (distance) C4'-P energy: -16.093
bonds (distance) P-C4' energy: -20.834
flat angles C4'-P-C4' energy: -19.053
flat angles P-C4'-P energy: -12.012
tors. eta vs tors. theta energy: -22.934
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: 441
Temperature: 0.964286
Total energy: -326.780280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.780280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.908414 (E_RNA)
where:
Base-Base interactions energy: -230.426
where: short stacking energy: -87.495
Base-Backbone interact. energy: -1.108
local terms energy: -95.374678
where:
bonds (distance) C4'-P energy: -20.694
bonds (distance) P-C4' energy: -19.401
flat angles C4'-P-C4' energy: -19.156
flat angles P-C4'-P energy: -15.368
tors. eta vs tors. theta energy: -20.756
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 441
Temperature: 1.028571
Total energy: -318.521295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.521295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.662759 (E_RNA)
where:
Base-Base interactions energy: -237.288
where: short stacking energy: -94.348
Base-Backbone interact. energy: -0.748
local terms energy: -80.627054
where:
bonds (distance) C4'-P energy: -12.885
bonds (distance) P-C4' energy: -13.851
flat angles C4'-P-C4' energy: -19.768
flat angles P-C4'-P energy: -11.430
tors. eta vs tors. theta energy: -22.694
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 441
Temperature: 1.092857
Total energy: -305.498517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.498517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.573034 (E_RNA)
where:
Base-Base interactions energy: -220.951
where: short stacking energy: -80.635
Base-Backbone interact. energy: -0.581
local terms energy: -84.040543
where:
bonds (distance) C4'-P energy: -20.399
bonds (distance) P-C4' energy: -12.367
flat angles C4'-P-C4' energy: -18.663
flat angles P-C4'-P energy: -10.488
tors. eta vs tors. theta energy: -22.123
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: 4
=====================================
Write number: 441
Temperature: 1.157143
Total energy: -307.571541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.571541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.776560 (E_RNA)
where:
Base-Base interactions energy: -222.894
where: short stacking energy: -92.630
Base-Backbone interact. energy: 2.737
local terms energy: -87.618700
where:
bonds (distance) C4'-P energy: -17.138
bonds (distance) P-C4' energy: -15.382
flat angles C4'-P-C4' energy: -19.521
flat angles P-C4'-P energy: -12.738
tors. eta vs tors. theta energy: -22.840
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: 2
=====================================
Write number: 441
Temperature: 1.221429
Total energy: -295.318457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.318457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.551098 (E_RNA)
where:
Base-Base interactions energy: -213.808
where: short stacking energy: -85.919
Base-Backbone interact. energy: -0.579
local terms energy: -81.163747
where:
bonds (distance) C4'-P energy: -17.626
bonds (distance) P-C4' energy: -14.615
flat angles C4'-P-C4' energy: -17.271
flat angles P-C4'-P energy: -10.932
tors. eta vs tors. theta energy: -20.720
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: 7, replica: 1
=====================================
Write number: 441
Temperature: 1.285714
Total energy: -269.709119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.709119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.874162 (E_RNA)
where:
Base-Base interactions energy: -192.191
where: short stacking energy: -72.776
Base-Backbone interact. energy: 3.265
local terms energy: -80.947838
where:
bonds (distance) C4'-P energy: -16.574
bonds (distance) P-C4' energy: -12.615
flat angles C4'-P-C4' energy: -19.722
flat angles P-C4'-P energy: -10.243
tors. eta vs tors. theta energy: -21.795
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: 7
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -267.405011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.405011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.623088 (E_RNA)
where:
Base-Base interactions energy: -190.459
where: short stacking energy: -67.351
Base-Backbone interact. energy: -1.114
local terms energy: -76.050211
where:
bonds (distance) C4'-P energy: -14.403
bonds (distance) P-C4' energy: -20.594
flat angles C4'-P-C4' energy: -19.214
flat angles P-C4'-P energy: -7.368
tors. eta vs tors. theta energy: -14.471
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: 1, replica: 5
=====================================
Write number: 442
Temperature: 0.900000
Total energy: -343.160234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.160234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.190519 (E_RNA)
where:
Base-Base interactions energy: -245.619
where: short stacking energy: -88.894
Base-Backbone interact. energy: -0.184
local terms energy: -97.387666
where:
bonds (distance) C4'-P energy: -15.334
bonds (distance) P-C4' energy: -21.297
flat angles C4'-P-C4' energy: -22.894
flat angles P-C4'-P energy: -14.020
tors. eta vs tors. theta energy: -23.842
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: 8
=====================================
Write number: 442
Temperature: 0.964286
Total energy: -341.417269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.417269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.425199 (E_RNA)
where:
Base-Base interactions energy: -248.851
where: short stacking energy: -100.956
Base-Backbone interact. energy: -0.965
local terms energy: -91.609487
where:
bonds (distance) C4'-P energy: -12.594
bonds (distance) P-C4' energy: -19.725
flat angles C4'-P-C4' energy: -20.932
flat angles P-C4'-P energy: -16.048
tors. eta vs tors. theta energy: -22.310
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: 3, replica: 6
=====================================
Write number: 442
Temperature: 1.028571
Total energy: -308.355379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.355379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.384087 (E_RNA)
where:
Base-Base interactions energy: -217.633
where: short stacking energy: -84.471
Base-Backbone interact. energy: -0.397
local terms energy: -90.354065
where:
bonds (distance) C4'-P energy: -13.617
bonds (distance) P-C4' energy: -22.050
flat angles C4'-P-C4' energy: -18.064
flat angles P-C4'-P energy: -14.534
tors. eta vs tors. theta energy: -22.089
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: 3
=====================================
Write number: 442
Temperature: 1.092857
Total energy: -294.452960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.452960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.520734 (E_RNA)
where:
Base-Base interactions energy: -215.001
where: short stacking energy: -86.951
Base-Backbone interact. energy: 1.296
local terms energy: -80.815654
where:
bonds (distance) C4'-P energy: -13.096
bonds (distance) P-C4' energy: -12.878
flat angles C4'-P-C4' energy: -15.641
flat angles P-C4'-P energy: -16.567
tors. eta vs tors. theta energy: -22.634
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: 2
=====================================
Write number: 442
Temperature: 1.157143
Total energy: -304.974273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.974273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.234708 (E_RNA)
where:
Base-Base interactions energy: -225.112
where: short stacking energy: -91.515
Base-Backbone interact. energy: -0.635
local terms energy: -79.487538
where:
bonds (distance) C4'-P energy: -18.507
bonds (distance) P-C4' energy: -15.704
flat angles C4'-P-C4' energy: -14.836
flat angles P-C4'-P energy: -8.433
tors. eta vs tors. theta energy: -22.007
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 442
Temperature: 1.221429
Total energy: -300.791362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.791362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.858568 (E_RNA)
where:
Base-Base interactions energy: -213.832
where: short stacking energy: -77.438
Base-Backbone interact. energy: 1.046
local terms energy: -88.072868
where:
bonds (distance) C4'-P energy: -19.887
bonds (distance) P-C4' energy: -14.671
flat angles C4'-P-C4' energy: -17.959
flat angles P-C4'-P energy: -13.249
tors. eta vs tors. theta energy: -22.307
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: 7, replica: 7
=====================================
Write number: 442
Temperature: 1.285714
Total energy: -262.805341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.805341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.421120 (E_RNA)
where:
Base-Base interactions energy: -192.720
where: short stacking energy: -68.881
Base-Backbone interact. energy: -0.442
local terms energy: -70.258861
where:
bonds (distance) C4'-P energy: -15.184
bonds (distance) P-C4' energy: -15.927
flat angles C4'-P-C4' energy: -16.580
flat angles P-C4'-P energy: -9.975
tors. eta vs tors. theta energy: -12.593
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: 8, replica: 1
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -260.440630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.440630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.678662 (E_RNA)
where:
Base-Base interactions energy: -193.398
where: short stacking energy: -70.342
Base-Backbone interact. energy: 0.183
local terms energy: -67.463286
where:
bonds (distance) C4'-P energy: -13.604
bonds (distance) P-C4' energy: -15.071
flat angles C4'-P-C4' energy: -14.375
flat angles P-C4'-P energy: -6.055
tors. eta vs tors. theta energy: -18.357
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: 1, replica: 5
=====================================
Write number: 443
Temperature: 0.900000
Total energy: -345.095588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.095588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.152557 (E_RNA)
where:
Base-Base interactions energy: -250.670
where: short stacking energy: -102.562
Base-Backbone interact. energy: -0.312
local terms energy: -94.170248
where:
bonds (distance) C4'-P energy: -17.650
bonds (distance) P-C4' energy: -17.756
flat angles C4'-P-C4' energy: -21.342
flat angles P-C4'-P energy: -14.741
tors. eta vs tors. theta energy: -22.681
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: 443
Temperature: 0.964286
Total energy: -341.990930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.990930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.990930 (E_RNA)
where:
Base-Base interactions energy: -248.956
where: short stacking energy: -92.970
Base-Backbone interact. energy: -0.669
local terms energy: -92.366012
where:
bonds (distance) C4'-P energy: -16.532
bonds (distance) P-C4' energy: -19.223
flat angles C4'-P-C4' energy: -20.088
flat angles P-C4'-P energy: -12.894
tors. eta vs tors. theta energy: -23.629
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: 443
Temperature: 1.028571
Total energy: -315.163234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.163234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.202188 (E_RNA)
where:
Base-Base interactions energy: -230.052
where: short stacking energy: -88.252
Base-Backbone interact. energy: 0.525
local terms energy: -85.675952
where:
bonds (distance) C4'-P energy: -14.876
bonds (distance) P-C4' energy: -17.233
flat angles C4'-P-C4' energy: -17.539
flat angles P-C4'-P energy: -12.400
tors. eta vs tors. theta energy: -23.627
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: 443
Temperature: 1.092857
Total energy: -301.417174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.417174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.466157 (E_RNA)
where:
Base-Base interactions energy: -209.437
where: short stacking energy: -78.270
Base-Backbone interact. energy: -0.817
local terms energy: -91.212770
where:
bonds (distance) C4'-P energy: -18.942
bonds (distance) P-C4' energy: -16.644
flat angles C4'-P-C4' energy: -22.586
flat angles P-C4'-P energy: -12.148
tors. eta vs tors. theta energy: -20.894
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: 3
=====================================
Write number: 443
Temperature: 1.157143
Total energy: -307.040126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.040126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.233880 (E_RNA)
where:
Base-Base interactions energy: -220.000
where: short stacking energy: -89.596
Base-Backbone interact. energy: -0.115
local terms energy: -87.119362
where:
bonds (distance) C4'-P energy: -17.064
bonds (distance) P-C4' energy: -16.948
flat angles C4'-P-C4' energy: -16.602
flat angles P-C4'-P energy: -12.968
tors. eta vs tors. theta energy: -23.538
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 443
Temperature: 1.221429
Total energy: -327.357012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.357012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.444834 (E_RNA)
where:
Base-Base interactions energy: -236.333
where: short stacking energy: -99.399
Base-Backbone interact. energy: 1.684
local terms energy: -92.796010
where:
bonds (distance) C4'-P energy: -16.668
bonds (distance) P-C4' energy: -14.897
flat angles C4'-P-C4' energy: -19.991
flat angles P-C4'-P energy: -15.404
tors. eta vs tors. theta energy: -25.835
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: 7
=====================================
Write number: 443
Temperature: 1.285714
Total energy: -286.138053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.138053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.558369 (E_RNA)
where:
Base-Base interactions energy: -203.061
where: short stacking energy: -75.834
Base-Backbone interact. energy: -0.234
local terms energy: -83.263262
where:
bonds (distance) C4'-P energy: -16.342
bonds (distance) P-C4' energy: -13.288
flat angles C4'-P-C4' energy: -21.392
flat angles P-C4'-P energy: -13.175
tors. eta vs tors. theta energy: -19.066
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -268.130789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.130789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.239624 (E_RNA)
where:
Base-Base interactions energy: -194.188
where: short stacking energy: -63.095
Base-Backbone interact. energy: 0.611
local terms energy: -74.662748
where:
bonds (distance) C4'-P energy: -5.628
bonds (distance) P-C4' energy: -18.700
flat angles C4'-P-C4' energy: -18.036
flat angles P-C4'-P energy: -14.032
tors. eta vs tors. theta energy: -18.267
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: 1, replica: 8
=====================================
Write number: 444
Temperature: 0.900000
Total energy: -344.333228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.333228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.396217 (E_RNA)
where:
Base-Base interactions energy: -255.728
where: short stacking energy: -99.928
Base-Backbone interact. energy: -0.217
local terms energy: -88.452106
where:
bonds (distance) C4'-P energy: -13.428
bonds (distance) P-C4' energy: -17.058
flat angles C4'-P-C4' energy: -22.552
flat angles P-C4'-P energy: -13.457
tors. eta vs tors. theta energy: -21.958
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: 444
Temperature: 0.964286
Total energy: -343.085596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.085596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.096322 (E_RNA)
where:
Base-Base interactions energy: -241.690
where: short stacking energy: -101.312
Base-Backbone interact. energy: -0.348
local terms energy: -101.058125
where:
bonds (distance) C4'-P energy: -17.261
bonds (distance) P-C4' energy: -19.425
flat angles C4'-P-C4' energy: -22.606
flat angles P-C4'-P energy: -16.933
tors. eta vs tors. theta energy: -24.833
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: 6
=====================================
Write number: 444
Temperature: 1.028571
Total energy: -316.791452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.791452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.253431 (E_RNA)
where:
Base-Base interactions energy: -222.404
where: short stacking energy: -90.572
Base-Backbone interact. energy: -0.472
local terms energy: -94.377638
where:
bonds (distance) C4'-P energy: -17.532
bonds (distance) P-C4' energy: -18.841
flat angles C4'-P-C4' energy: -18.399
flat angles P-C4'-P energy: -15.623
tors. eta vs tors. theta energy: -23.983
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: 4, replica: 2
=====================================
Write number: 444
Temperature: 1.092857
Total energy: -305.063236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.063236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.063236 (E_RNA)
where:
Base-Base interactions energy: -217.688
where: short stacking energy: -80.323
Base-Backbone interact. energy: 0.750
local terms energy: -88.125184
where:
bonds (distance) C4'-P energy: -13.929
bonds (distance) P-C4' energy: -19.265
flat angles C4'-P-C4' energy: -18.615
flat angles P-C4'-P energy: -13.669
tors. eta vs tors. theta energy: -22.647
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: 444
Temperature: 1.157143
Total energy: -324.733888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.733888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.838583 (E_RNA)
where:
Base-Base interactions energy: -233.664
where: short stacking energy: -100.650
Base-Backbone interact. energy: -0.435
local terms energy: -90.738991
where:
bonds (distance) C4'-P energy: -16.155
bonds (distance) P-C4' energy: -23.075
flat angles C4'-P-C4' energy: -16.290
flat angles P-C4'-P energy: -8.797
tors. eta vs tors. theta energy: -26.422
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 444
Temperature: 1.221429
Total energy: -295.679232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.679232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.741947 (E_RNA)
where:
Base-Base interactions energy: -210.313
where: short stacking energy: -86.001
Base-Backbone interact. energy: -0.831
local terms energy: -84.597686
where:
bonds (distance) C4'-P energy: -15.121
bonds (distance) P-C4' energy: -16.479
flat angles C4'-P-C4' energy: -15.449
flat angles P-C4'-P energy: -12.301
tors. eta vs tors. theta energy: -25.248
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: 7
=====================================
Write number: 444
Temperature: 1.285714
Total energy: -273.516728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.516728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.632859 (E_RNA)
where:
Base-Base interactions energy: -190.631
where: short stacking energy: -73.007
Base-Backbone interact. energy: -0.265
local terms energy: -82.736306
where:
bonds (distance) C4'-P energy: -18.259
bonds (distance) P-C4' energy: -18.005
flat angles C4'-P-C4' energy: -16.503
flat angles P-C4'-P energy: -13.532
tors. eta vs tors. theta energy: -16.437
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: 8, replica: 1
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -258.368420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.368420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.448228 (E_RNA)
where:
Base-Base interactions energy: -198.085
where: short stacking energy: -71.287
Base-Backbone interact. energy: -1.154
local terms energy: -59.209890
where:
bonds (distance) C4'-P energy: -11.543
bonds (distance) P-C4' energy: -12.040
flat angles C4'-P-C4' energy: -13.285
flat angles P-C4'-P energy: -11.920
tors. eta vs tors. theta energy: -10.421
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: 1, replica: 8
=====================================
Write number: 445
Temperature: 0.900000
Total energy: -341.562987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.562987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.729954 (E_RNA)
where:
Base-Base interactions energy: -245.199
where: short stacking energy: -98.565
Base-Backbone interact. energy: -0.297
local terms energy: -96.233774
where:
bonds (distance) C4'-P energy: -19.003
bonds (distance) P-C4' energy: -18.110
flat angles C4'-P-C4' energy: -23.757
flat angles P-C4'-P energy: -13.017
tors. eta vs tors. theta energy: -22.347
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 445
Temperature: 0.964286
Total energy: -330.817008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.817008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.901429 (E_RNA)
where:
Base-Base interactions energy: -230.102
where: short stacking energy: -90.662
Base-Backbone interact. energy: 0.851
local terms energy: -101.650658
where:
bonds (distance) C4'-P energy: -22.427
bonds (distance) P-C4' energy: -17.776
flat angles C4'-P-C4' energy: -22.667
flat angles P-C4'-P energy: -15.633
tors. eta vs tors. theta energy: -23.147
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 445
Temperature: 1.028571
Total energy: -326.810107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.810107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.983964 (E_RNA)
where:
Base-Base interactions energy: -229.721
where: short stacking energy: -94.622
Base-Backbone interact. energy: -0.449
local terms energy: -96.813802
where:
bonds (distance) C4'-P energy: -16.739
bonds (distance) P-C4' energy: -18.946
flat angles C4'-P-C4' energy: -17.250
flat angles P-C4'-P energy: -15.707
tors. eta vs tors. theta energy: -28.171
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 445
Temperature: 1.092857
Total energy: -322.451031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.451031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.647604 (E_RNA)
where:
Base-Base interactions energy: -226.672
where: short stacking energy: -86.733
Base-Backbone interact. energy: -0.276
local terms energy: -95.699112
where:
bonds (distance) C4'-P energy: -18.370
bonds (distance) P-C4' energy: -20.195
flat angles C4'-P-C4' energy: -16.853
flat angles P-C4'-P energy: -15.834
tors. eta vs tors. theta energy: -24.447
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 445
Temperature: 1.157143
Total energy: -307.005290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.005290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.103734 (E_RNA)
where:
Base-Base interactions energy: -219.222
where: short stacking energy: -80.348
Base-Backbone interact. energy: -0.455
local terms energy: -87.426873
where:
bonds (distance) C4'-P energy: -18.315
bonds (distance) P-C4' energy: -15.680
flat angles C4'-P-C4' energy: -19.432
flat angles P-C4'-P energy: -11.838
tors. eta vs tors. theta energy: -22.162
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: 7
=====================================
Write number: 445
Temperature: 1.221429
Total energy: -273.020245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.020245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.020245 (E_RNA)
where:
Base-Base interactions energy: -198.004
where: short stacking energy: -72.940
Base-Backbone interact. energy: -1.518
local terms energy: -73.498119
where:
bonds (distance) C4'-P energy: -17.762
bonds (distance) P-C4' energy: -18.960
flat angles C4'-P-C4' energy: -16.598
flat angles P-C4'-P energy: -6.151
tors. eta vs tors. theta energy: -14.028
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: 445
Temperature: 1.285714
Total energy: -286.069113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.069113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.202450 (E_RNA)
where:
Base-Base interactions energy: -212.514
where: short stacking energy: -74.191
Base-Backbone interact. energy: -0.423
local terms energy: -73.265471
where:
bonds (distance) C4'-P energy: -14.644
bonds (distance) P-C4' energy: -16.353
flat angles C4'-P-C4' energy: -14.755
flat angles P-C4'-P energy: -10.645
tors. eta vs tors. theta energy: -16.868
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: 8, replica: 1
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -271.110071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.110071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.302553 (E_RNA)
where:
Base-Base interactions energy: -187.933
where: short stacking energy: -76.511
Base-Backbone interact. energy: -1.402
local terms energy: -81.968304
where:
bonds (distance) C4'-P energy: -15.104
bonds (distance) P-C4' energy: -20.657
flat angles C4'-P-C4' energy: -14.250
flat angles P-C4'-P energy: -14.799
tors. eta vs tors. theta energy: -17.157
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: 1, replica: 5
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -327.126717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.126717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.232775 (E_RNA)
where:
Base-Base interactions energy: -238.246
where: short stacking energy: -89.973
Base-Backbone interact. energy: 2.772
local terms energy: -91.758930
where:
bonds (distance) C4'-P energy: -18.735
bonds (distance) P-C4' energy: -18.630
flat angles C4'-P-C4' energy: -19.866
flat angles P-C4'-P energy: -11.122
tors. eta vs tors. theta energy: -23.406
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: 8
=====================================
Write number: 446
Temperature: 0.964286
Total energy: -321.822415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.822415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.861534 (E_RNA)
where:
Base-Base interactions energy: -238.423
where: short stacking energy: -92.021
Base-Backbone interact. energy: -0.416
local terms energy: -83.023120
where:
bonds (distance) C4'-P energy: -12.811
bonds (distance) P-C4' energy: -14.705
flat angles C4'-P-C4' energy: -17.013
flat angles P-C4'-P energy: -14.266
tors. eta vs tors. theta energy: -24.228
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: 6
=====================================
Write number: 446
Temperature: 1.028571
Total energy: -325.959275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.959275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.073655 (E_RNA)
where:
Base-Base interactions energy: -227.910
where: short stacking energy: -88.443
Base-Backbone interact. energy: 0.455
local terms energy: -98.618270
where:
bonds (distance) C4'-P energy: -21.467
bonds (distance) P-C4' energy: -20.346
flat angles C4'-P-C4' energy: -19.646
flat angles P-C4'-P energy: -12.514
tors. eta vs tors. theta energy: -24.646
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: 4
=====================================
Write number: 446
Temperature: 1.092857
Total energy: -329.462960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.462960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.631429 (E_RNA)
where:
Base-Base interactions energy: -232.775
where: short stacking energy: -94.055
Base-Backbone interact. energy: -0.228
local terms energy: -96.628445
where:
bonds (distance) C4'-P energy: -18.321
bonds (distance) P-C4' energy: -20.390
flat angles C4'-P-C4' energy: -17.561
flat angles P-C4'-P energy: -12.791
tors. eta vs tors. theta energy: -27.566
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: 2
=====================================
Write number: 446
Temperature: 1.157143
Total energy: -299.197400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.197400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.459818 (E_RNA)
where:
Base-Base interactions energy: -211.591
where: short stacking energy: -83.359
Base-Backbone interact. energy: -0.414
local terms energy: -87.455290
where:
bonds (distance) C4'-P energy: -18.009
bonds (distance) P-C4' energy: -16.307
flat angles C4'-P-C4' energy: -15.877
flat angles P-C4'-P energy: -14.560
tors. eta vs tors. theta energy: -22.702
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: 6, replica: 7
=====================================
Write number: 446
Temperature: 1.221429
Total energy: -269.637688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.637688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.812400 (E_RNA)
where:
Base-Base interactions energy: -197.996
where: short stacking energy: -78.393
Base-Backbone interact. energy: -0.760
local terms energy: -71.056056
where:
bonds (distance) C4'-P energy: -4.705
bonds (distance) P-C4' energy: -17.610
flat angles C4'-P-C4' energy: -21.541
flat angles P-C4'-P energy: -12.412
tors. eta vs tors. theta energy: -14.788
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: 3
=====================================
Write number: 446
Temperature: 1.285714
Total energy: -293.728615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.728615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.944867 (E_RNA)
where:
Base-Base interactions energy: -215.617
where: short stacking energy: -77.579
Base-Backbone interact. energy: -1.336
local terms energy: -76.991441
where:
bonds (distance) C4'-P energy: -15.312
bonds (distance) P-C4' energy: -15.112
flat angles C4'-P-C4' energy: -12.362
flat angles P-C4'-P energy: -15.132
tors. eta vs tors. theta energy: -19.074
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: 8, replica: 1
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -269.823658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.823658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.321383 (E_RNA)
where:
Base-Base interactions energy: -197.369
where: short stacking energy: -77.612
Base-Backbone interact. energy: -0.765
local terms energy: -72.187266
where:
bonds (distance) C4'-P energy: -11.942
bonds (distance) P-C4' energy: -18.809
flat angles C4'-P-C4' energy: -13.579
flat angles P-C4'-P energy: -12.349
tors. eta vs tors. theta energy: -15.508
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -320.015876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.015876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.052298 (E_RNA)
where:
Base-Base interactions energy: -226.784
where: short stacking energy: -86.585
Base-Backbone interact. energy: -0.357
local terms energy: -92.910970
where:
bonds (distance) C4'-P energy: -17.528
bonds (distance) P-C4' energy: -20.904
flat angles C4'-P-C4' energy: -21.708
flat angles P-C4'-P energy: -12.568
tors. eta vs tors. theta energy: -20.204
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: 6
=====================================
Write number: 447
Temperature: 0.964286
Total energy: -322.412681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.412681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.570238 (E_RNA)
where:
Base-Base interactions energy: -227.317
where: short stacking energy: -90.757
Base-Backbone interact. energy: -0.879
local terms energy: -94.374655
where:
bonds (distance) C4'-P energy: -19.848
bonds (distance) P-C4' energy: -19.495
flat angles C4'-P-C4' energy: -18.413
flat angles P-C4'-P energy: -13.135
tors. eta vs tors. theta energy: -23.484
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: 447
Temperature: 1.028571
Total energy: -338.823708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.823708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.853744 (E_RNA)
where:
Base-Base interactions energy: -240.991
where: short stacking energy: -94.925
Base-Backbone interact. energy: -1.192
local terms energy: -96.670967
where:
bonds (distance) C4'-P energy: -18.540
bonds (distance) P-C4' energy: -20.879
flat angles C4'-P-C4' energy: -19.905
flat angles P-C4'-P energy: -15.270
tors. eta vs tors. theta energy: -22.076
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 447
Temperature: 1.092857
Total energy: -304.063123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.063123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.092224 (E_RNA)
where:
Base-Base interactions energy: -216.235
where: short stacking energy: -83.904
Base-Backbone interact. energy: -0.432
local terms energy: -87.425500
where:
bonds (distance) C4'-P energy: -16.607
bonds (distance) P-C4' energy: -21.328
flat angles C4'-P-C4' energy: -18.792
flat angles P-C4'-P energy: -13.208
tors. eta vs tors. theta energy: -17.490
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: 4
=====================================
Write number: 447
Temperature: 1.157143
Total energy: -325.257254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.257254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.349587 (E_RNA)
where:
Base-Base interactions energy: -231.440
where: short stacking energy: -97.420
Base-Backbone interact. energy: 1.120
local terms energy: -95.029990
where:
bonds (distance) C4'-P energy: -16.147
bonds (distance) P-C4' energy: -15.640
flat angles C4'-P-C4' energy: -19.165
flat angles P-C4'-P energy: -15.002
tors. eta vs tors. theta energy: -29.076
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: 7
=====================================
Write number: 447
Temperature: 1.221429
Total energy: -269.776931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.776931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.850458 (E_RNA)
where:
Base-Base interactions energy: -189.363
where: short stacking energy: -71.472
Base-Backbone interact. energy: 0.112
local terms energy: -80.598731
where:
bonds (distance) C4'-P energy: -17.782
bonds (distance) P-C4' energy: -17.788
flat angles C4'-P-C4' energy: -16.533
flat angles P-C4'-P energy: -13.038
tors. eta vs tors. theta energy: -15.457
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: 447
Temperature: 1.285714
Total energy: -291.639943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.639943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.817949 (E_RNA)
where:
Base-Base interactions energy: -205.214
where: short stacking energy: -74.968
Base-Backbone interact. energy: -0.561
local terms energy: -86.042165
where:
bonds (distance) C4'-P energy: -14.135
bonds (distance) P-C4' energy: -21.221
flat angles C4'-P-C4' energy: -17.165
flat angles P-C4'-P energy: -14.363
tors. eta vs tors. theta energy: -19.158
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: 8, replica: 1
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -256.155036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.155036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.288364 (E_RNA)
where:
Base-Base interactions energy: -192.572
where: short stacking energy: -75.819
Base-Backbone interact. energy: -1.342
local terms energy: -70.373966
where:
bonds (distance) C4'-P energy: -15.385
bonds (distance) P-C4' energy: -15.371
flat angles C4'-P-C4' energy: -8.799
flat angles P-C4'-P energy: -7.880
tors. eta vs tors. theta energy: -22.939
Dist. restrs. and SS energy: 8.133 (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: 6
=====================================
Write number: 448
Temperature: 0.900000
Total energy: -340.874359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.874359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.956515 (E_RNA)
where:
Base-Base interactions energy: -242.328
where: short stacking energy: -96.195
Base-Backbone interact. energy: 0.133
local terms energy: -98.761739
where:
bonds (distance) C4'-P energy: -20.262
bonds (distance) P-C4' energy: -20.802
flat angles C4'-P-C4' energy: -18.895
flat angles P-C4'-P energy: -13.457
tors. eta vs tors. theta energy: -25.345
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: 448
Temperature: 0.964286
Total energy: -327.317354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.317354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.476509 (E_RNA)
where:
Base-Base interactions energy: -227.435
where: short stacking energy: -92.112
Base-Backbone interact. energy: -1.129
local terms energy: -98.912560
where:
bonds (distance) C4'-P energy: -21.371
bonds (distance) P-C4' energy: -17.984
flat angles C4'-P-C4' energy: -17.340
flat angles P-C4'-P energy: -17.267
tors. eta vs tors. theta energy: -24.950
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: 448
Temperature: 1.028571
Total energy: -332.871811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.871811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.964895 (E_RNA)
where:
Base-Base interactions energy: -240.973
where: short stacking energy: -98.329
Base-Backbone interact. energy: -0.403
local terms energy: -91.588682
where:
bonds (distance) C4'-P energy: -20.734
bonds (distance) P-C4' energy: -16.195
flat angles C4'-P-C4' energy: -21.556
flat angles P-C4'-P energy: -9.596
tors. eta vs tors. theta energy: -23.507
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: 448
Temperature: 1.092857
Total energy: -289.780011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.780011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.137585 (E_RNA)
where:
Base-Base interactions energy: -217.156
where: short stacking energy: -75.925
Base-Backbone interact. energy: -0.524
local terms energy: -72.458502
where:
bonds (distance) C4'-P energy: -18.185
bonds (distance) P-C4' energy: -16.293
flat angles C4'-P-C4' energy: -11.219
flat angles P-C4'-P energy: -8.829
tors. eta vs tors. theta energy: -17.932
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 448
Temperature: 1.157143
Total energy: -321.976096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.976096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.172308 (E_RNA)
where:
Base-Base interactions energy: -226.788
where: short stacking energy: -88.722
Base-Backbone interact. energy: 0.176
local terms energy: -95.560352
where:
bonds (distance) C4'-P energy: -18.673
bonds (distance) P-C4' energy: -20.671
flat angles C4'-P-C4' energy: -21.183
flat angles P-C4'-P energy: -16.302
tors. eta vs tors. theta energy: -18.731
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: 7
=====================================
Write number: 448
Temperature: 1.221429
Total energy: -280.328253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.328253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.570461 (E_RNA)
where:
Base-Base interactions energy: -198.227
where: short stacking energy: -69.705
Base-Backbone interact. energy: 0.020
local terms energy: -82.364136
where:
bonds (distance) C4'-P energy: -17.178
bonds (distance) P-C4' energy: -20.038
flat angles C4'-P-C4' energy: -18.015
flat angles P-C4'-P energy: -11.966
tors. eta vs tors. theta energy: -15.166
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: 1
=====================================
Write number: 448
Temperature: 1.285714
Total energy: -291.477976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.477976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.638506 (E_RNA)
where:
Base-Base interactions energy: -213.686
where: short stacking energy: -85.055
Base-Backbone interact. energy: -0.246
local terms energy: -77.706647
where:
bonds (distance) C4'-P energy: -20.954
bonds (distance) P-C4' energy: -5.187
flat angles C4'-P-C4' energy: -20.738
flat angles P-C4'-P energy: -10.082
tors. eta vs tors. theta energy: -20.745
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: 8, replica: 3
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -265.815425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.815425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.096255 (E_RNA)
where:
Base-Base interactions energy: -189.131
where: short stacking energy: -78.780
Base-Backbone interact. energy: -0.293
local terms energy: -76.671950
where:
bonds (distance) C4'-P energy: -17.630
bonds (distance) P-C4' energy: -13.511
flat angles C4'-P-C4' energy: -17.774
flat angles P-C4'-P energy: -6.299
tors. eta vs tors. theta energy: -21.458
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: 1, replica: 6
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -342.248838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.248838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.350885 (E_RNA)
where:
Base-Base interactions energy: -243.789
where: short stacking energy: -100.226
Base-Backbone interact. energy: -0.621
local terms energy: -97.941119
where:
bonds (distance) C4'-P energy: -15.990
bonds (distance) P-C4' energy: -23.171
flat angles C4'-P-C4' energy: -19.990
flat angles P-C4'-P energy: -12.234
tors. eta vs tors. theta energy: -26.556
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: 8
=====================================
Write number: 449
Temperature: 0.964286
Total energy: -330.391597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.391597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.460913 (E_RNA)
where:
Base-Base interactions energy: -239.033
where: short stacking energy: -93.636
Base-Backbone interact. energy: -1.123
local terms energy: -90.305404
where:
bonds (distance) C4'-P energy: -15.981
bonds (distance) P-C4' energy: -21.341
flat angles C4'-P-C4' energy: -16.397
flat angles P-C4'-P energy: -14.986
tors. eta vs tors. theta energy: -21.600
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 449
Temperature: 1.028571
Total energy: -327.480636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.480636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.499983 (E_RNA)
where:
Base-Base interactions energy: -228.576
where: short stacking energy: -93.978
Base-Backbone interact. energy: -0.472
local terms energy: -98.452448
where:
bonds (distance) C4'-P energy: -18.120
bonds (distance) P-C4' energy: -20.182
flat angles C4'-P-C4' energy: -22.513
flat angles P-C4'-P energy: -12.989
tors. eta vs tors. theta energy: -24.649
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: 4, replica: 4
=====================================
Write number: 449
Temperature: 1.092857
Total energy: -314.530511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.530511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.766845 (E_RNA)
where:
Base-Base interactions energy: -221.565
where: short stacking energy: -97.933
Base-Backbone interact. energy: 1.922
local terms energy: -95.123558
where:
bonds (distance) C4'-P energy: -16.729
bonds (distance) P-C4' energy: -17.815
flat angles C4'-P-C4' energy: -22.661
flat angles P-C4'-P energy: -16.048
tors. eta vs tors. theta energy: -21.871
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 449
Temperature: 1.157143
Total energy: -290.174026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.174026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.438093 (E_RNA)
where:
Base-Base interactions energy: -205.831
where: short stacking energy: -77.189
Base-Backbone interact. energy: 1.578
local terms energy: -86.185197
where:
bonds (distance) C4'-P energy: -19.001
bonds (distance) P-C4' energy: -17.840
flat angles C4'-P-C4' energy: -16.423
flat angles P-C4'-P energy: -10.290
tors. eta vs tors. theta energy: -22.631
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 449
Temperature: 1.221429
Total energy: -299.578757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.578757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.767403 (E_RNA)
where:
Base-Base interactions energy: -223.092
where: short stacking energy: -89.826
Base-Backbone interact. energy: -0.234
local terms energy: -76.441551
where:
bonds (distance) C4'-P energy: -11.960
bonds (distance) P-C4' energy: -17.097
flat angles C4'-P-C4' energy: -15.350
flat angles P-C4'-P energy: -12.766
tors. eta vs tors. theta energy: -19.268
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: 7, replica: 7
=====================================
Write number: 449
Temperature: 1.285714
Total energy: -279.407776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.407776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.551202 (E_RNA)
where:
Base-Base interactions energy: -195.423
where: short stacking energy: -76.106
Base-Backbone interact. energy: 0.010
local terms energy: -84.138167
where:
bonds (distance) C4'-P energy: -15.120
bonds (distance) P-C4' energy: -18.359
flat angles C4'-P-C4' energy: -20.481
flat angles P-C4'-P energy: -13.544
tors. eta vs tors. theta energy: -16.635
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: 449
Temperature: 1.350000
Total energy: -280.286906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.286906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.608751 (E_RNA)
where:
Base-Base interactions energy: -206.608
where: short stacking energy: -77.471
Base-Backbone interact. energy: -1.042
local terms energy: -72.959344
where:
bonds (distance) C4'-P energy: -11.875
bonds (distance) P-C4' energy: -11.838
flat angles C4'-P-C4' energy: -17.197
flat angles P-C4'-P energy: -11.291
tors. eta vs tors. theta energy: -20.758
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: 1, replica: 6
=====================================
Write number: 450
Temperature: 0.900000
Total energy: -337.336527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.336527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.336930 (E_RNA)
where:
Base-Base interactions energy: -244.090
where: short stacking energy: -93.289
Base-Backbone interact. energy: -0.665
local terms energy: -92.582784
where:
bonds (distance) C4'-P energy: -18.441
bonds (distance) P-C4' energy: -15.639
flat angles C4'-P-C4' energy: -22.625
flat angles P-C4'-P energy: -13.449
tors. eta vs tors. theta energy: -22.429
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: 450
Temperature: 0.964286
Total energy: -328.419189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.419189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.558024 (E_RNA)
where:
Base-Base interactions energy: -240.367
where: short stacking energy: -93.959
Base-Backbone interact. energy: 1.895
local terms energy: -90.085570
where:
bonds (distance) C4'-P energy: -18.838
bonds (distance) P-C4' energy: -19.756
flat angles C4'-P-C4' energy: -16.550
flat angles P-C4'-P energy: -14.831
tors. eta vs tors. theta energy: -20.111
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: 450
Temperature: 1.028571
Total energy: -329.737875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.737875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.857572 (E_RNA)
where:
Base-Base interactions energy: -240.571
where: short stacking energy: -97.872
Base-Backbone interact. energy: 1.128
local terms energy: -90.414746
where:
bonds (distance) C4'-P energy: -19.712
bonds (distance) P-C4' energy: -20.345
flat angles C4'-P-C4' energy: -20.243
flat angles P-C4'-P energy: -8.739
tors. eta vs tors. theta energy: -21.376
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: 5
=====================================
Write number: 450
Temperature: 1.092857
Total energy: -316.803292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.803292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.069328 (E_RNA)
where:
Base-Base interactions energy: -222.026
where: short stacking energy: -90.788
Base-Backbone interact. energy: 0.924
local terms energy: -95.966775
where:
bonds (distance) C4'-P energy: -15.684
bonds (distance) P-C4' energy: -19.816
flat angles C4'-P-C4' energy: -19.431
flat angles P-C4'-P energy: -16.230
tors. eta vs tors. theta energy: -24.806
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: 2
=====================================
Write number: 450
Temperature: 1.157143
Total energy: -303.331461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.331461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.709192 (E_RNA)
where:
Base-Base interactions energy: -217.444
where: short stacking energy: -92.286
Base-Backbone interact. energy: 0.322
local terms energy: -86.587225
where:
bonds (distance) C4'-P energy: -18.520
bonds (distance) P-C4' energy: -14.779
flat angles C4'-P-C4' energy: -21.725
flat angles P-C4'-P energy: -8.187
tors. eta vs tors. theta energy: -23.376
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 450
Temperature: 1.221429
Total energy: -262.166130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.166130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.329756 (E_RNA)
where:
Base-Base interactions energy: -192.262
where: short stacking energy: -69.625
Base-Backbone interact. energy: -0.473
local terms energy: -69.595653
where:
bonds (distance) C4'-P energy: -13.527
bonds (distance) P-C4' energy: -20.669
flat angles C4'-P-C4' energy: -13.323
flat angles P-C4'-P energy: -8.701
tors. eta vs tors. theta energy: -13.375
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: 7, replica: 3
=====================================
Write number: 450
Temperature: 1.285714
Total energy: -286.204526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.204526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.337868 (E_RNA)
where:
Base-Base interactions energy: -210.151
where: short stacking energy: -74.277
Base-Backbone interact. energy: -0.594
local terms energy: -75.592840
where:
bonds (distance) C4'-P energy: -12.722
bonds (distance) P-C4' energy: -17.482
flat angles C4'-P-C4' energy: -13.450
flat angles P-C4'-P energy: -11.145
tors. eta vs tors. theta energy: -20.793
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: 8, replica: 7
=====================================
Write number: 450
Temperature: 1.350000
Total energy: -281.334512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.334512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.664095 (E_RNA)
where:
Base-Base interactions energy: -204.974
where: short stacking energy: -79.364
Base-Backbone interact. energy: -0.481
local terms energy: -76.209438
where:
bonds (distance) C4'-P energy: -14.837
bonds (distance) P-C4' energy: -15.374
flat angles C4'-P-C4' energy: -16.081
flat angles P-C4'-P energy: -12.231
tors. eta vs tors. theta energy: -17.685
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: 1, replica: 6
=====================================
Write number: 451
Temperature: 0.900000
Total energy: -335.857693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.857693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.977485 (E_RNA)
where:
Base-Base interactions energy: -243.024
where: short stacking energy: -98.962
Base-Backbone interact. energy: -0.748
local terms energy: -92.205565
where:
bonds (distance) C4'-P energy: -18.846
bonds (distance) P-C4' energy: -18.761
flat angles C4'-P-C4' energy: -16.190
flat angles P-C4'-P energy: -15.522
tors. eta vs tors. theta energy: -22.886
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: 4
=====================================
Write number: 451
Temperature: 0.964286
Total energy: -330.717901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.717901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.894649 (E_RNA)
where:
Base-Base interactions energy: -229.519
where: short stacking energy: -88.435
Base-Backbone interact. energy: 0.486
local terms energy: -101.861685
where:
bonds (distance) C4'-P energy: -20.420
bonds (distance) P-C4' energy: -20.200
flat angles C4'-P-C4' energy: -22.876
flat angles P-C4'-P energy: -15.426
tors. eta vs tors. theta energy: -22.940
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: 8
=====================================
Write number: 451
Temperature: 1.028571
Total energy: -320.757701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.757701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.955989 (E_RNA)
where:
Base-Base interactions energy: -231.684
where: short stacking energy: -90.593
Base-Backbone interact. energy: -0.715
local terms energy: -88.556574
where:
bonds (distance) C4'-P energy: -15.986
bonds (distance) P-C4' energy: -17.674
flat angles C4'-P-C4' energy: -19.022
flat angles P-C4'-P energy: -14.093
tors. eta vs tors. theta energy: -21.782
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: 2
=====================================
Write number: 451
Temperature: 1.092857
Total energy: -308.636736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.636736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.692224 (E_RNA)
where:
Base-Base interactions energy: -221.275
where: short stacking energy: -90.603
Base-Backbone interact. energy: -0.700
local terms energy: -86.716996
where:
bonds (distance) C4'-P energy: -15.328
bonds (distance) P-C4' energy: -14.838
flat angles C4'-P-C4' energy: -17.218
flat angles P-C4'-P energy: -15.912
tors. eta vs tors. theta energy: -23.421
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: 5
=====================================
Write number: 451
Temperature: 1.157143
Total energy: -292.518606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.518606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.689116 (E_RNA)
where:
Base-Base interactions energy: -205.437
where: short stacking energy: -74.342
Base-Backbone interact. energy: 0.108
local terms energy: -87.360739
where:
bonds (distance) C4'-P energy: -17.665
bonds (distance) P-C4' energy: -17.973
flat angles C4'-P-C4' energy: -17.871
flat angles P-C4'-P energy: -15.536
tors. eta vs tors. theta energy: -18.316
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 451
Temperature: 1.221429
Total energy: -295.187500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.187500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.292184 (E_RNA)
where:
Base-Base interactions energy: -214.444
where: short stacking energy: -81.219
Base-Backbone interact. energy: -1.054
local terms energy: -79.794354
where:
bonds (distance) C4'-P energy: -15.666
bonds (distance) P-C4' energy: -14.861
flat angles C4'-P-C4' energy: -14.565
flat angles P-C4'-P energy: -12.905
tors. eta vs tors. theta energy: -21.797
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: 7, replica: 1
=====================================
Write number: 451
Temperature: 1.285714
Total energy: -256.363346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.363346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.452723 (E_RNA)
where:
Base-Base interactions energy: -188.357
where: short stacking energy: -70.625
Base-Backbone interact. energy: -0.537
local terms energy: -67.558554
where:
bonds (distance) C4'-P energy: -9.663
bonds (distance) P-C4' energy: -19.480
flat angles C4'-P-C4' energy: -17.826
flat angles P-C4'-P energy: -11.659
tors. eta vs tors. theta energy: -8.931
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: 8, replica: 7
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -268.680224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.680224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.048369 (E_RNA)
where:
Base-Base interactions energy: -195.459
where: short stacking energy: -78.731
Base-Backbone interact. energy: -0.398
local terms energy: -73.191383
where:
bonds (distance) C4'-P energy: -13.030
bonds (distance) P-C4' energy: -14.029
flat angles C4'-P-C4' energy: -18.566
flat angles P-C4'-P energy: -7.772
tors. eta vs tors. theta energy: -19.794
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: 1, replica: 6
=====================================
Write number: 452
Temperature: 0.900000
Total energy: -340.177460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.177460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.225183 (E_RNA)
where:
Base-Base interactions energy: -241.765
where: short stacking energy: -91.655
Base-Backbone interact. energy: -0.720
local terms energy: -97.740588
where:
bonds (distance) C4'-P energy: -19.203
bonds (distance) P-C4' energy: -21.710
flat angles C4'-P-C4' energy: -17.329
flat angles P-C4'-P energy: -13.001
tors. eta vs tors. theta energy: -26.497
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: 4
=====================================
Write number: 452
Temperature: 0.964286
Total energy: -330.906535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.906535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.053009 (E_RNA)
where:
Base-Base interactions energy: -240.090
where: short stacking energy: -93.162
Base-Backbone interact. energy: 1.245
local terms energy: -92.207405
where:
bonds (distance) C4'-P energy: -17.646
bonds (distance) P-C4' energy: -21.610
flat angles C4'-P-C4' energy: -21.862
flat angles P-C4'-P energy: -10.418
tors. eta vs tors. theta energy: -20.671
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: 8
=====================================
Write number: 452
Temperature: 1.028571
Total energy: -309.021147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.021147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.142303 (E_RNA)
where:
Base-Base interactions energy: -224.901
where: short stacking energy: -82.281
Base-Backbone interact. energy: 2.428
local terms energy: -86.668671
where:
bonds (distance) C4'-P energy: -17.854
bonds (distance) P-C4' energy: -17.948
flat angles C4'-P-C4' energy: -17.334
flat angles P-C4'-P energy: -11.993
tors. eta vs tors. theta energy: -21.540
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: 2
=====================================
Write number: 452
Temperature: 1.092857
Total energy: -305.972417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.972417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.218209 (E_RNA)
where:
Base-Base interactions energy: -214.649
where: short stacking energy: -88.444
Base-Backbone interact. energy: -0.432
local terms energy: -91.136848
where:
bonds (distance) C4'-P energy: -16.056
bonds (distance) P-C4' energy: -20.029
flat angles C4'-P-C4' energy: -22.789
flat angles P-C4'-P energy: -11.880
tors. eta vs tors. theta energy: -20.383
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 452
Temperature: 1.157143
Total energy: -286.218252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.218252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.267292 (E_RNA)
where:
Base-Base interactions energy: -206.526
where: short stacking energy: -74.942
Base-Backbone interact. energy: -0.528
local terms energy: -79.212905
where:
bonds (distance) C4'-P energy: -11.303
bonds (distance) P-C4' energy: -16.178
flat angles C4'-P-C4' energy: -18.619
flat angles P-C4'-P energy: -14.229
tors. eta vs tors. theta energy: -18.883
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 452
Temperature: 1.221429
Total energy: -305.846251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.846251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.893813 (E_RNA)
where:
Base-Base interactions energy: -213.803
where: short stacking energy: -82.595
Base-Backbone interact. energy: -0.529
local terms energy: -91.561678
where:
bonds (distance) C4'-P energy: -17.287
bonds (distance) P-C4' energy: -21.790
flat angles C4'-P-C4' energy: -15.829
flat angles P-C4'-P energy: -14.608
tors. eta vs tors. theta energy: -22.048
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: 7, replica: 7
=====================================
Write number: 452
Temperature: 1.285714
Total energy: -265.754532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.754532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.811181 (E_RNA)
where:
Base-Base interactions energy: -198.024
where: short stacking energy: -68.441
Base-Backbone interact. energy: -1.897
local terms energy: -65.890750
where:
bonds (distance) C4'-P energy: -14.635
bonds (distance) P-C4' energy: -10.706
flat angles C4'-P-C4' energy: -18.921
flat angles P-C4'-P energy: -5.518
tors. eta vs tors. theta energy: -16.111
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: 1
=====================================
Write number: 452
Temperature: 1.350000
Total energy: -259.082156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.082156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.321830 (E_RNA)
where:
Base-Base interactions energy: -178.901
where: short stacking energy: -72.926
Base-Backbone interact. energy: -0.966
local terms energy: -79.454408
where:
bonds (distance) C4'-P energy: -19.081
bonds (distance) P-C4' energy: -15.097
flat angles C4'-P-C4' energy: -19.604
flat angles P-C4'-P energy: -9.548
tors. eta vs tors. theta energy: -16.125
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: 1, replica: 6
=====================================
Write number: 453
Temperature: 0.900000
Total energy: -342.199828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.199828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.221709 (E_RNA)
where:
Base-Base interactions energy: -245.178
where: short stacking energy: -90.926
Base-Backbone interact. energy: -0.933
local terms energy: -96.110811
where:
bonds (distance) C4'-P energy: -16.585
bonds (distance) P-C4' energy: -20.649
flat angles C4'-P-C4' energy: -21.372
flat angles P-C4'-P energy: -15.014
tors. eta vs tors. theta energy: -22.491
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: 4
=====================================
Write number: 453
Temperature: 0.964286
Total energy: -332.904412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.904412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.011706 (E_RNA)
where:
Base-Base interactions energy: -238.826
where: short stacking energy: -99.564
Base-Backbone interact. energy: -0.301
local terms energy: -93.884488
where:
bonds (distance) C4'-P energy: -20.031
bonds (distance) P-C4' energy: -11.167
flat angles C4'-P-C4' energy: -21.297
flat angles P-C4'-P energy: -16.565
tors. eta vs tors. theta energy: -24.825
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: 453
Temperature: 1.028571
Total energy: -306.445798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.445798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.744482 (E_RNA)
where:
Base-Base interactions energy: -219.096
where: short stacking energy: -85.927
Base-Backbone interact. energy: -0.432
local terms energy: -87.216046
where:
bonds (distance) C4'-P energy: -16.279
bonds (distance) P-C4' energy: -18.939
flat angles C4'-P-C4' energy: -20.245
flat angles P-C4'-P energy: -14.199
tors. eta vs tors. theta energy: -17.554
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: 3
=====================================
Write number: 453
Temperature: 1.092857
Total energy: -305.656042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.656042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.688236 (E_RNA)
where:
Base-Base interactions energy: -216.521
where: short stacking energy: -74.390
Base-Backbone interact. energy: -0.998
local terms energy: -88.169077
where:
bonds (distance) C4'-P energy: -18.921
bonds (distance) P-C4' energy: -21.476
flat angles C4'-P-C4' energy: -14.277
flat angles P-C4'-P energy: -14.894
tors. eta vs tors. theta energy: -18.600
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: 2
=====================================
Write number: 453
Temperature: 1.157143
Total energy: -297.501863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.501863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.610026 (E_RNA)
where:
Base-Base interactions energy: -213.310
where: short stacking energy: -79.808
Base-Backbone interact. energy: -0.721
local terms energy: -83.579858
where:
bonds (distance) C4'-P energy: -17.658
bonds (distance) P-C4' energy: -16.579
flat angles C4'-P-C4' energy: -18.688
flat angles P-C4'-P energy: -15.354
tors. eta vs tors. theta energy: -15.301
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: 7
=====================================
Write number: 453
Temperature: 1.221429
Total energy: -277.882434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.882434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.133480 (E_RNA)
where:
Base-Base interactions energy: -188.279
where: short stacking energy: -64.213
Base-Backbone interact. energy: -1.477
local terms energy: -88.378018
where:
bonds (distance) C4'-P energy: -18.672
bonds (distance) P-C4' energy: -19.485
flat angles C4'-P-C4' energy: -19.976
flat angles P-C4'-P energy: -14.536
tors. eta vs tors. theta energy: -15.708
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 453
Temperature: 1.285714
Total energy: -288.328506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.328506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.328506 (E_RNA)
where:
Base-Base interactions energy: -207.447
where: short stacking energy: -81.077
Base-Backbone interact. energy: -0.453
local terms energy: -80.427930
where:
bonds (distance) C4'-P energy: -11.123
bonds (distance) P-C4' energy: -15.913
flat angles C4'-P-C4' energy: -20.941
flat angles P-C4'-P energy: -12.219
tors. eta vs tors. theta energy: -20.231
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: 8, replica: 1
=====================================
Write number: 453
Temperature: 1.350000
Total energy: -266.511429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.511429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.534415 (E_RNA)
where:
Base-Base interactions energy: -196.175
where: short stacking energy: -72.547
Base-Backbone interact. energy: -0.520
local terms energy: -69.839702
where:
bonds (distance) C4'-P energy: -19.380
bonds (distance) P-C4' energy: -15.551
flat angles C4'-P-C4' energy: -13.567
flat angles P-C4'-P energy: -6.407
tors. eta vs tors. theta energy: -14.935
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: 1, replica: 4
=====================================
Write number: 454
Temperature: 0.900000
Total energy: -331.147615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.147615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.281720 (E_RNA)
where:
Base-Base interactions energy: -239.798
where: short stacking energy: -93.716
Base-Backbone interact. energy: 0.068
local terms energy: -91.552119
where:
bonds (distance) C4'-P energy: -18.288
bonds (distance) P-C4' energy: -18.479
flat angles C4'-P-C4' energy: -19.814
flat angles P-C4'-P energy: -10.831
tors. eta vs tors. theta energy: -24.140
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: 6
=====================================
Write number: 454
Temperature: 0.964286
Total energy: -332.566654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.566654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.692984 (E_RNA)
where:
Base-Base interactions energy: -236.867
where: short stacking energy: -87.500
Base-Backbone interact. energy: -0.565
local terms energy: -95.260580
where:
bonds (distance) C4'-P energy: -19.931
bonds (distance) P-C4' energy: -20.158
flat angles C4'-P-C4' energy: -21.683
flat angles P-C4'-P energy: -10.650
tors. eta vs tors. theta energy: -22.837
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: 3
=====================================
Write number: 454
Temperature: 1.028571
Total energy: -308.003418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.003418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.430307 (E_RNA)
where:
Base-Base interactions energy: -222.058
where: short stacking energy: -83.121
Base-Backbone interact. energy: -0.611
local terms energy: -85.761899
where:
bonds (distance) C4'-P energy: -18.833
bonds (distance) P-C4' energy: -18.271
flat angles C4'-P-C4' energy: -18.297
flat angles P-C4'-P energy: -9.603
tors. eta vs tors. theta energy: -20.758
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 454
Temperature: 1.092857
Total energy: -317.942830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.942830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.099455 (E_RNA)
where:
Base-Base interactions energy: -236.490
where: short stacking energy: -89.062
Base-Backbone interact. energy: -0.777
local terms energy: -80.831706
where:
bonds (distance) C4'-P energy: -18.260
bonds (distance) P-C4' energy: -14.963
flat angles C4'-P-C4' energy: -19.267
flat angles P-C4'-P energy: -12.241
tors. eta vs tors. theta energy: -16.102
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 454
Temperature: 1.157143
Total energy: -280.666248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.666248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.006201 (E_RNA)
where:
Base-Base interactions energy: -192.387
where: short stacking energy: -76.842
Base-Backbone interact. energy: -0.588
local terms energy: -88.031724
where:
bonds (distance) C4'-P energy: -18.842
bonds (distance) P-C4' energy: -21.722
flat angles C4'-P-C4' energy: -18.117
flat angles P-C4'-P energy: -14.166
tors. eta vs tors. theta energy: -15.185
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: 2
=====================================
Write number: 454
Temperature: 1.221429
Total energy: -282.573750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.573750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.129142 (E_RNA)
where:
Base-Base interactions energy: -195.409
where: short stacking energy: -81.376
Base-Backbone interact. energy: -0.528
local terms energy: -87.192536
where:
bonds (distance) C4'-P energy: -14.569
bonds (distance) P-C4' energy: -21.600
flat angles C4'-P-C4' energy: -20.885
flat angles P-C4'-P energy: -12.207
tors. eta vs tors. theta energy: -17.931
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 454
Temperature: 1.285714
Total energy: -268.560720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.560720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.842169 (E_RNA)
where:
Base-Base interactions energy: -203.738
where: short stacking energy: -79.656
Base-Backbone interact. energy: -0.620
local terms energy: -64.484418
where:
bonds (distance) C4'-P energy: -11.278
bonds (distance) P-C4' energy: -19.601
flat angles C4'-P-C4' energy: -12.754
flat angles P-C4'-P energy: -1.745
tors. eta vs tors. theta energy: -19.107
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: 8, replica: 5
=====================================
Write number: 454
Temperature: 1.350000
Total energy: -283.490338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.490338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.844945 (E_RNA)
where:
Base-Base interactions energy: -201.007
where: short stacking energy: -75.016
Base-Backbone interact. energy: -0.338
local terms energy: -82.499383
where:
bonds (distance) C4'-P energy: -10.133
bonds (distance) P-C4' energy: -18.730
flat angles C4'-P-C4' energy: -20.348
flat angles P-C4'-P energy: -10.799
tors. eta vs tors. theta energy: -22.489
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 455
Temperature: 0.900000
Total energy: -335.343523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.343523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.358904 (E_RNA)
where:
Base-Base interactions energy: -243.656
where: short stacking energy: -92.773
Base-Backbone interact. energy: 1.260
local terms energy: -92.963094
where:
bonds (distance) C4'-P energy: -19.179
bonds (distance) P-C4' energy: -15.601
flat angles C4'-P-C4' energy: -19.219
flat angles P-C4'-P energy: -14.273
tors. eta vs tors. theta energy: -24.692
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: 2, replica: 3
=====================================
Write number: 455
Temperature: 0.964286
Total energy: -317.112218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.112218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.220992 (E_RNA)
where:
Base-Base interactions energy: -221.526
where: short stacking energy: -81.597
Base-Backbone interact. energy: -0.333
local terms energy: -95.362230
where:
bonds (distance) C4'-P energy: -18.854
bonds (distance) P-C4' energy: -19.430
flat angles C4'-P-C4' energy: -20.837
flat angles P-C4'-P energy: -14.269
tors. eta vs tors. theta energy: -21.971
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 455
Temperature: 1.028571
Total energy: -314.061108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.061108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.247798 (E_RNA)
where:
Base-Base interactions energy: -221.061
where: short stacking energy: -81.350
Base-Backbone interact. energy: -1.229
local terms energy: -91.957189
where:
bonds (distance) C4'-P energy: -15.874
bonds (distance) P-C4' energy: -20.539
flat angles C4'-P-C4' energy: -21.408
flat angles P-C4'-P energy: -10.893
tors. eta vs tors. theta energy: -23.244
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: 7
=====================================
Write number: 455
Temperature: 1.092857
Total energy: -284.747194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.747194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.002419 (E_RNA)
where:
Base-Base interactions energy: -194.494
where: short stacking energy: -72.907
Base-Backbone interact. energy: 0.221
local terms energy: -90.729164
where:
bonds (distance) C4'-P energy: -17.554
bonds (distance) P-C4' energy: -20.957
flat angles C4'-P-C4' energy: -21.278
flat angles P-C4'-P energy: -15.767
tors. eta vs tors. theta energy: -15.173
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: 8
=====================================
Write number: 455
Temperature: 1.157143
Total energy: -313.322744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.322744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.576663 (E_RNA)
where:
Base-Base interactions energy: -222.715
where: short stacking energy: -90.013
Base-Backbone interact. energy: 0.046
local terms energy: -90.907910
where:
bonds (distance) C4'-P energy: -21.264
bonds (distance) P-C4' energy: -18.406
flat angles C4'-P-C4' energy: -16.613
flat angles P-C4'-P energy: -14.351
tors. eta vs tors. theta energy: -20.275
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: 2
=====================================
Write number: 455
Temperature: 1.221429
Total energy: -286.638668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.638668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.815541 (E_RNA)
where:
Base-Base interactions energy: -203.256
where: short stacking energy: -79.368
Base-Backbone interact. energy: -0.611
local terms energy: -82.948280
where:
bonds (distance) C4'-P energy: -17.389
bonds (distance) P-C4' energy: -17.304
flat angles C4'-P-C4' energy: -19.043
flat angles P-C4'-P energy: -11.092
tors. eta vs tors. theta energy: -18.121
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: 7, replica: 1
=====================================
Write number: 455
Temperature: 1.285714
Total energy: -268.609980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.609980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.696374 (E_RNA)
where:
Base-Base interactions energy: -189.282
where: short stacking energy: -72.253
Base-Backbone interact. energy: -0.607
local terms energy: -78.807647
where:
bonds (distance) C4'-P energy: -13.344
bonds (distance) P-C4' energy: -19.226
flat angles C4'-P-C4' energy: -18.603
flat angles P-C4'-P energy: -13.756
tors. eta vs tors. theta energy: -13.879
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: 8, replica: 5
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -276.310788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.310788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.531305 (E_RNA)
where:
Base-Base interactions energy: -199.365
where: short stacking energy: -75.603
Base-Backbone interact. energy: -0.537
local terms energy: -76.628464
where:
bonds (distance) C4'-P energy: -15.643
bonds (distance) P-C4' energy: -15.776
flat angles C4'-P-C4' energy: -20.876
flat angles P-C4'-P energy: -5.829
tors. eta vs tors. theta energy: -18.504
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: 1, replica: 3
=====================================
Write number: 456
Temperature: 0.900000
Total energy: -326.193220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.193220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.193220 (E_RNA)
where:
Base-Base interactions energy: -224.567
where: short stacking energy: -81.667
Base-Backbone interact. energy: -1.081
local terms energy: -100.544913
where:
bonds (distance) C4'-P energy: -21.251
bonds (distance) P-C4' energy: -18.785
flat angles C4'-P-C4' energy: -22.757
flat angles P-C4'-P energy: -18.701
tors. eta vs tors. theta energy: -19.051
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: 456
Temperature: 0.964286
Total energy: -315.699864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.699864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.755358 (E_RNA)
where:
Base-Base interactions energy: -226.794
where: short stacking energy: -87.932
Base-Backbone interact. energy: 2.220
local terms energy: -91.180835
where:
bonds (distance) C4'-P energy: -16.691
bonds (distance) P-C4' energy: -21.550
flat angles C4'-P-C4' energy: -15.445
flat angles P-C4'-P energy: -15.311
tors. eta vs tors. theta energy: -22.184
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: 6
=====================================
Write number: 456
Temperature: 1.028571
Total energy: -315.910447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.910447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.005565 (E_RNA)
where:
Base-Base interactions energy: -223.787
where: short stacking energy: -84.162
Base-Backbone interact. energy: -1.146
local terms energy: -91.072647
where:
bonds (distance) C4'-P energy: -17.763
bonds (distance) P-C4' energy: -17.748
flat angles C4'-P-C4' energy: -21.936
flat angles P-C4'-P energy: -11.529
tors. eta vs tors. theta energy: -22.098
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 456
Temperature: 1.092857
Total energy: -299.067946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.067946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.163427 (E_RNA)
where:
Base-Base interactions energy: -213.937
where: short stacking energy: -80.855
Base-Backbone interact. energy: 0.422
local terms energy: -85.648610
where:
bonds (distance) C4'-P energy: -15.761
bonds (distance) P-C4' energy: -20.192
flat angles C4'-P-C4' energy: -15.773
flat angles P-C4'-P energy: -14.681
tors. eta vs tors. theta energy: -19.242
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: 8
=====================================
Write number: 456
Temperature: 1.157143
Total energy: -303.421066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.421066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.512106 (E_RNA)
where:
Base-Base interactions energy: -222.978
where: short stacking energy: -85.189
Base-Backbone interact. energy: 1.460
local terms energy: -81.993487
where:
bonds (distance) C4'-P energy: -16.142
bonds (distance) P-C4' energy: -21.877
flat angles C4'-P-C4' energy: -14.872
flat angles P-C4'-P energy: -8.404
tors. eta vs tors. theta energy: -20.698
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: 2
=====================================
Write number: 456
Temperature: 1.221429
Total energy: -287.522312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.522312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.250166 (E_RNA)
where:
Base-Base interactions energy: -206.875
where: short stacking energy: -81.716
Base-Backbone interact. energy: -0.304
local terms energy: -81.071318
where:
bonds (distance) C4'-P energy: -16.748
bonds (distance) P-C4' energy: -18.746
flat angles C4'-P-C4' energy: -15.871
flat angles P-C4'-P energy: -14.998
tors. eta vs tors. theta energy: -14.708
Dist. restrs. and SS energy: 0.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 456
Temperature: 1.285714
Total energy: -290.111675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.111675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.281655 (E_RNA)
where:
Base-Base interactions energy: -214.414
where: short stacking energy: -84.518
Base-Backbone interact. energy: 0.202
local terms energy: -76.068998
where:
bonds (distance) C4'-P energy: -10.468
bonds (distance) P-C4' energy: -16.841
flat angles C4'-P-C4' energy: -19.374
flat angles P-C4'-P energy: -9.549
tors. eta vs tors. theta energy: -19.838
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: 8, replica: 1
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -264.014506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.014506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.320652 (E_RNA)
where:
Base-Base interactions energy: -181.245
where: short stacking energy: -66.975
Base-Backbone interact. energy: -0.429
local terms energy: -82.646557
where:
bonds (distance) C4'-P energy: -11.768
bonds (distance) P-C4' energy: -18.270
flat angles C4'-P-C4' energy: -21.350
flat angles P-C4'-P energy: -17.228
tors. eta vs tors. theta energy: -14.031
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: 1, replica: 3
=====================================
Write number: 457
Temperature: 0.900000
Total energy: -335.523370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.523370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.601897 (E_RNA)
where:
Base-Base interactions energy: -241.088
where: short stacking energy: -97.148
Base-Backbone interact. energy: 0.053
local terms energy: -94.567427
where:
bonds (distance) C4'-P energy: -20.709
bonds (distance) P-C4' energy: -17.331
flat angles C4'-P-C4' energy: -16.439
flat angles P-C4'-P energy: -14.186
tors. eta vs tors. theta energy: -25.902
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: 4
=====================================
Write number: 457
Temperature: 0.964286
Total energy: -332.798615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.798615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.963780 (E_RNA)
where:
Base-Base interactions energy: -238.635
where: short stacking energy: -89.531
Base-Backbone interact. energy: 0.269
local terms energy: -94.598264
where:
bonds (distance) C4'-P energy: -17.579
bonds (distance) P-C4' energy: -19.322
flat angles C4'-P-C4' energy: -19.542
flat angles P-C4'-P energy: -14.526
tors. eta vs tors. theta energy: -23.628
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: 6
=====================================
Write number: 457
Temperature: 1.028571
Total energy: -309.517972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.517972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.582168 (E_RNA)
where:
Base-Base interactions energy: -220.281
where: short stacking energy: -87.805
Base-Backbone interact. energy: -0.719
local terms energy: -88.582555
where:
bonds (distance) C4'-P energy: -13.393
bonds (distance) P-C4' energy: -20.701
flat angles C4'-P-C4' energy: -18.042
flat angles P-C4'-P energy: -15.411
tors. eta vs tors. theta energy: -21.036
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: 8
=====================================
Write number: 457
Temperature: 1.092857
Total energy: -320.862441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.862441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.868963 (E_RNA)
where:
Base-Base interactions energy: -245.078
where: short stacking energy: -98.179
Base-Backbone interact. energy: 0.380
local terms energy: -76.171010
where:
bonds (distance) C4'-P energy: -15.372
bonds (distance) P-C4' energy: -17.972
flat angles C4'-P-C4' energy: -10.961
flat angles P-C4'-P energy: -13.069
tors. eta vs tors. theta energy: -18.797
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: 7
=====================================
Write number: 457
Temperature: 1.157143
Total energy: -287.916561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.916561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.064402 (E_RNA)
where:
Base-Base interactions energy: -203.918
where: short stacking energy: -77.734
Base-Backbone interact. energy: 0.390
local terms energy: -84.536372
where:
bonds (distance) C4'-P energy: -16.834
bonds (distance) P-C4' energy: -17.194
flat angles C4'-P-C4' energy: -20.477
flat angles P-C4'-P energy: -13.636
tors. eta vs tors. theta energy: -16.397
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: 6, replica: 5
=====================================
Write number: 457
Temperature: 1.221429
Total energy: -291.635052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.635052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.967349 (E_RNA)
where:
Base-Base interactions energy: -213.046
where: short stacking energy: -81.871
Base-Backbone interact. energy: -0.940
local terms energy: -77.980654
where:
bonds (distance) C4'-P energy: -11.693
bonds (distance) P-C4' energy: -17.910
flat angles C4'-P-C4' energy: -20.750
flat angles P-C4'-P energy: -9.978
tors. eta vs tors. theta energy: -17.650
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 457
Temperature: 1.285714
Total energy: -265.683039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.683039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.707342 (E_RNA)
where:
Base-Base interactions energy: -196.478
where: short stacking energy: -75.065
Base-Backbone interact. energy: 2.393
local terms energy: -71.622663
where:
bonds (distance) C4'-P energy: -19.417
bonds (distance) P-C4' energy: -14.898
flat angles C4'-P-C4' energy: -10.214
flat angles P-C4'-P energy: -11.318
tors. eta vs tors. theta energy: -15.775
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: 1
=====================================
Write number: 457
Temperature: 1.350000
Total energy: -268.374831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.374831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.671158 (E_RNA)
where:
Base-Base interactions energy: -183.403
where: short stacking energy: -73.809
Base-Backbone interact. energy: -0.895
local terms energy: -84.373091
where:
bonds (distance) C4'-P energy: -17.791
bonds (distance) P-C4' energy: -15.107
flat angles C4'-P-C4' energy: -19.392
flat angles P-C4'-P energy: -13.228
tors. eta vs tors. theta energy: -18.856
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: 1, replica: 3
=====================================
Write number: 458
Temperature: 0.900000
Total energy: -338.524992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.524992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.610664 (E_RNA)
where:
Base-Base interactions energy: -244.574
where: short stacking energy: -102.637
Base-Backbone interact. energy: -0.311
local terms energy: -93.725799
where:
bonds (distance) C4'-P energy: -19.471
bonds (distance) P-C4' energy: -20.143
flat angles C4'-P-C4' energy: -17.537
flat angles P-C4'-P energy: -10.710
tors. eta vs tors. theta energy: -25.864
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 458
Temperature: 0.964286
Total energy: -338.254454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.254454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.366966 (E_RNA)
where:
Base-Base interactions energy: -238.771
where: short stacking energy: -91.898
Base-Backbone interact. energy: 0.507
local terms energy: -100.102886
where:
bonds (distance) C4'-P energy: -21.442
bonds (distance) P-C4' energy: -16.412
flat angles C4'-P-C4' energy: -22.428
flat angles P-C4'-P energy: -15.781
tors. eta vs tors. theta energy: -24.041
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: 458
Temperature: 1.028571
Total energy: -315.098773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.098773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.121392 (E_RNA)
where:
Base-Base interactions energy: -238.196
where: short stacking energy: -93.636
Base-Backbone interact. energy: 0.339
local terms energy: -77.264143
where:
bonds (distance) C4'-P energy: -20.163
bonds (distance) P-C4' energy: -13.618
flat angles C4'-P-C4' energy: -11.077
flat angles P-C4'-P energy: -12.054
tors. eta vs tors. theta energy: -20.352
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: 4, replica: 6
=====================================
Write number: 458
Temperature: 1.092857
Total energy: -311.303885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.303885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.569420 (E_RNA)
where:
Base-Base interactions energy: -226.633
where: short stacking energy: -82.528
Base-Backbone interact. energy: 0.330
local terms energy: -85.266156
where:
bonds (distance) C4'-P energy: -19.083
bonds (distance) P-C4' energy: -13.683
flat angles C4'-P-C4' energy: -17.151
flat angles P-C4'-P energy: -13.644
tors. eta vs tors. theta energy: -21.705
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: 5
=====================================
Write number: 458
Temperature: 1.157143
Total energy: -300.839302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.839302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.042686 (E_RNA)
where:
Base-Base interactions energy: -216.096
where: short stacking energy: -78.962
Base-Backbone interact. energy: -1.985
local terms energy: -82.961967
where:
bonds (distance) C4'-P energy: -11.713
bonds (distance) P-C4' energy: -19.208
flat angles C4'-P-C4' energy: -20.563
flat angles P-C4'-P energy: -12.327
tors. eta vs tors. theta energy: -19.152
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: 7
=====================================
Write number: 458
Temperature: 1.221429
Total energy: -280.047470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.047470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.201608 (E_RNA)
where:
Base-Base interactions energy: -198.171
where: short stacking energy: -65.864
Base-Backbone interact. energy: -0.332
local terms energy: -81.698431
where:
bonds (distance) C4'-P energy: -20.654
bonds (distance) P-C4' energy: -20.066
flat angles C4'-P-C4' energy: -15.966
flat angles P-C4'-P energy: -7.868
tors. eta vs tors. theta energy: -17.144
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: 1
=====================================
Write number: 458
Temperature: 1.285714
Total energy: -290.262571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.262571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.286367 (E_RNA)
where:
Base-Base interactions energy: -205.291
where: short stacking energy: -72.421
Base-Backbone interact. energy: -0.536
local terms energy: -84.459162
where:
bonds (distance) C4'-P energy: -14.392
bonds (distance) P-C4' energy: -21.715
flat angles C4'-P-C4' energy: -18.287
flat angles P-C4'-P energy: -13.226
tors. eta vs tors. theta energy: -16.839
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: 2
=====================================
Write number: 458
Temperature: 1.350000
Total energy: -273.591012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.591012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.674595 (E_RNA)
where:
Base-Base interactions energy: -187.134
where: short stacking energy: -74.280
Base-Backbone interact. energy: -1.162
local terms energy: -85.378091
where:
bonds (distance) C4'-P energy: -14.243
bonds (distance) P-C4' energy: -20.604
flat angles C4'-P-C4' energy: -21.849
flat angles P-C4'-P energy: -10.423
tors. eta vs tors. theta energy: -18.258
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: 1, replica: 3
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -342.374028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.374028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.401240 (E_RNA)
where:
Base-Base interactions energy: -246.382
where: short stacking energy: -99.794
Base-Backbone interact. energy: -0.493
local terms energy: -95.526332
where:
bonds (distance) C4'-P energy: -19.110
bonds (distance) P-C4' energy: -19.082
flat angles C4'-P-C4' energy: -16.931
flat angles P-C4'-P energy: -16.500
tors. eta vs tors. theta energy: -23.903
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: 8
=====================================
Write number: 459
Temperature: 0.964286
Total energy: -314.545189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.545189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.641178 (E_RNA)
where:
Base-Base interactions energy: -231.478
where: short stacking energy: -85.354
Base-Backbone interact. energy: -0.491
local terms energy: -82.672072
where:
bonds (distance) C4'-P energy: -18.469
bonds (distance) P-C4' energy: -17.002
flat angles C4'-P-C4' energy: -18.564
flat angles P-C4'-P energy: -8.230
tors. eta vs tors. theta energy: -20.407
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: 459
Temperature: 1.028571
Total energy: -313.958438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.958438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.036585 (E_RNA)
where:
Base-Base interactions energy: -221.134
where: short stacking energy: -81.146
Base-Backbone interact. energy: -1.169
local terms energy: -91.733306
where:
bonds (distance) C4'-P energy: -15.636
bonds (distance) P-C4' energy: -19.662
flat angles C4'-P-C4' energy: -23.443
flat angles P-C4'-P energy: -14.068
tors. eta vs tors. theta energy: -18.925
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: 6
=====================================
Write number: 459
Temperature: 1.092857
Total energy: -314.886713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.886713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.111787 (E_RNA)
where:
Base-Base interactions energy: -215.202
where: short stacking energy: -85.135
Base-Backbone interact. energy: -0.872
local terms energy: -99.038403
where:
bonds (distance) C4'-P energy: -20.321
bonds (distance) P-C4' energy: -17.446
flat angles C4'-P-C4' energy: -22.387
flat angles P-C4'-P energy: -13.617
tors. eta vs tors. theta energy: -25.268
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: 5, replica: 5
=====================================
Write number: 459
Temperature: 1.157143
Total energy: -304.527946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.527946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.585642 (E_RNA)
where:
Base-Base interactions energy: -213.734
where: short stacking energy: -84.302
Base-Backbone interact. energy: -0.866
local terms energy: -89.985762
where:
bonds (distance) C4'-P energy: -16.585
bonds (distance) P-C4' energy: -18.247
flat angles C4'-P-C4' energy: -21.418
flat angles P-C4'-P energy: -16.092
tors. eta vs tors. theta energy: -17.644
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: 459
Temperature: 1.221429
Total energy: -282.423824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.423824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.493797 (E_RNA)
where:
Base-Base interactions energy: -200.922
where: short stacking energy: -76.474
Base-Backbone interact. energy: -0.279
local terms energy: -81.293323
where:
bonds (distance) C4'-P energy: -13.667
bonds (distance) P-C4' energy: -15.853
flat angles C4'-P-C4' energy: -18.433
flat angles P-C4'-P energy: -16.849
tors. eta vs tors. theta energy: -16.491
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: 1
=====================================
Write number: 459
Temperature: 1.285714
Total energy: -282.677366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.677366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.740962 (E_RNA)
where:
Base-Base interactions energy: -206.065
where: short stacking energy: -79.209
Base-Backbone interact. energy: -0.567
local terms energy: -76.109055
where:
bonds (distance) C4'-P energy: -18.089
bonds (distance) P-C4' energy: -18.351
flat angles C4'-P-C4' energy: -13.985
flat angles P-C4'-P energy: -6.421
tors. eta vs tors. theta energy: -19.263
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: 2
=====================================
Write number: 459
Temperature: 1.350000
Total energy: -288.157848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.157848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.317593 (E_RNA)
where:
Base-Base interactions energy: -210.772
where: short stacking energy: -74.679
Base-Backbone interact. energy: -0.966
local terms energy: -76.580059
where:
bonds (distance) C4'-P energy: -12.591
bonds (distance) P-C4' energy: -15.574
flat angles C4'-P-C4' energy: -18.774
flat angles P-C4'-P energy: -12.681
tors. eta vs tors. theta energy: -16.960
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: 1, replica: 8
=====================================
Write number: 460
Temperature: 0.900000
Total energy: -333.542426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.542426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.020598 (E_RNA)
where:
Base-Base interactions energy: -239.489
where: short stacking energy: -89.486
Base-Backbone interact. energy: 0.576
local terms energy: -95.107909
where:
bonds (distance) C4'-P energy: -15.295
bonds (distance) P-C4' energy: -18.689
flat angles C4'-P-C4' energy: -22.899
flat angles P-C4'-P energy: -18.153
tors. eta vs tors. theta energy: -20.073
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 460
Temperature: 0.964286
Total energy: -326.475536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.475536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.608220 (E_RNA)
where:
Base-Base interactions energy: -230.572
where: short stacking energy: -95.664
Base-Backbone interact. energy: 0.627
local terms energy: -96.663870
where:
bonds (distance) C4'-P energy: -16.197
bonds (distance) P-C4' energy: -22.162
flat angles C4'-P-C4' energy: -19.822
flat angles P-C4'-P energy: -12.279
tors. eta vs tors. theta energy: -26.204
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: 6
=====================================
Write number: 460
Temperature: 1.028571
Total energy: -314.646027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.646027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.829144 (E_RNA)
where:
Base-Base interactions energy: -227.635
where: short stacking energy: -84.563
Base-Backbone interact. energy: -0.767
local terms energy: -86.427376
where:
bonds (distance) C4'-P energy: -12.080
bonds (distance) P-C4' energy: -20.527
flat angles C4'-P-C4' energy: -15.550
flat angles P-C4'-P energy: -13.665
tors. eta vs tors. theta energy: -24.605
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: 4
=====================================
Write number: 460
Temperature: 1.092857
Total energy: -311.921567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.921567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.237746 (E_RNA)
where:
Base-Base interactions energy: -221.592
where: short stacking energy: -84.706
Base-Backbone interact. energy: 1.383
local terms energy: -92.028524
where:
bonds (distance) C4'-P energy: -19.404
bonds (distance) P-C4' energy: -18.775
flat angles C4'-P-C4' energy: -18.724
flat angles P-C4'-P energy: -13.743
tors. eta vs tors. theta energy: -21.382
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: 7
=====================================
Write number: 460
Temperature: 1.157143
Total energy: -284.354665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.354665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.489978 (E_RNA)
where:
Base-Base interactions energy: -204.013
where: short stacking energy: -72.467
Base-Backbone interact. energy: -0.359
local terms energy: -80.117898
where:
bonds (distance) C4'-P energy: -17.205
bonds (distance) P-C4' energy: -18.893
flat angles C4'-P-C4' energy: -14.247
flat angles P-C4'-P energy: -10.122
tors. eta vs tors. theta energy: -19.651
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: 5
=====================================
Write number: 460
Temperature: 1.221429
Total energy: -301.812839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.812839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.154207 (E_RNA)
where:
Base-Base interactions energy: -213.628
where: short stacking energy: -85.814
Base-Backbone interact. energy: 0.807
local terms energy: -89.332772
where:
bonds (distance) C4'-P energy: -19.591
bonds (distance) P-C4' energy: -20.501
flat angles C4'-P-C4' energy: -14.871
flat angles P-C4'-P energy: -15.041
tors. eta vs tors. theta energy: -19.329
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: 7, replica: 2
=====================================
Write number: 460
Temperature: 1.285714
Total energy: -297.579933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.579933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.764419 (E_RNA)
where:
Base-Base interactions energy: -214.261
where: short stacking energy: -84.614
Base-Backbone interact. energy: 1.264
local terms energy: -84.767943
where:
bonds (distance) C4'-P energy: -14.673
bonds (distance) P-C4' energy: -12.659
flat angles C4'-P-C4' energy: -20.594
flat angles P-C4'-P energy: -14.939
tors. eta vs tors. theta energy: -21.903
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: 8, replica: 1
=====================================
Write number: 460
Temperature: 1.350000
Total energy: -277.627078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.627078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.830231 (E_RNA)
where:
Base-Base interactions energy: -198.941
where: short stacking energy: -75.357
Base-Backbone interact. energy: 2.709
local terms energy: -81.598724
where:
bonds (distance) C4'-P energy: -16.134
bonds (distance) P-C4' energy: -17.578
flat angles C4'-P-C4' energy: -18.170
flat angles P-C4'-P energy: -10.779
tors. eta vs tors. theta energy: -18.938
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: 1, replica: 8
=====================================
Write number: 461
Temperature: 0.900000
Total energy: -323.029638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.029638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.062445 (E_RNA)
where:
Base-Base interactions energy: -238.375
where: short stacking energy: -90.835
Base-Backbone interact. energy: 0.953
local terms energy: -85.640745
where:
bonds (distance) C4'-P energy: -12.960
bonds (distance) P-C4' energy: -18.278
flat angles C4'-P-C4' energy: -17.616
flat angles P-C4'-P energy: -12.647
tors. eta vs tors. theta energy: -24.140
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: 6
=====================================
Write number: 461
Temperature: 0.964286
Total energy: -328.355011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.355011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.427159 (E_RNA)
where:
Base-Base interactions energy: -234.975
where: short stacking energy: -89.604
Base-Backbone interact. energy: -0.535
local terms energy: -92.917108
where:
bonds (distance) C4'-P energy: -14.707
bonds (distance) P-C4' energy: -16.441
flat angles C4'-P-C4' energy: -21.023
flat angles P-C4'-P energy: -15.283
tors. eta vs tors. theta energy: -25.463
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 461
Temperature: 1.028571
Total energy: -323.948432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.948432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.052769 (E_RNA)
where:
Base-Base interactions energy: -224.021
where: short stacking energy: -82.365
Base-Backbone interact. energy: -0.588
local terms energy: -99.443525
where:
bonds (distance) C4'-P energy: -14.393
bonds (distance) P-C4' energy: -20.304
flat angles C4'-P-C4' energy: -19.376
flat angles P-C4'-P energy: -20.205
tors. eta vs tors. theta energy: -25.165
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 461
Temperature: 1.092857
Total energy: -312.432046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.432046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.497902 (E_RNA)
where:
Base-Base interactions energy: -225.068
where: short stacking energy: -80.601
Base-Backbone interact. energy: -0.914
local terms energy: -86.515434
where:
bonds (distance) C4'-P energy: -12.706
bonds (distance) P-C4' energy: -14.475
flat angles C4'-P-C4' energy: -20.926
flat angles P-C4'-P energy: -17.218
tors. eta vs tors. theta energy: -21.191
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 461
Temperature: 1.157143
Total energy: -308.391159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.391159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.768884 (E_RNA)
where:
Base-Base interactions energy: -222.674
where: short stacking energy: -84.863
Base-Backbone interact. energy: 0.080
local terms energy: -86.174961
where:
bonds (distance) C4'-P energy: -16.315
bonds (distance) P-C4' energy: -17.239
flat angles C4'-P-C4' energy: -17.011
flat angles P-C4'-P energy: -14.959
tors. eta vs tors. theta energy: -20.651
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 461
Temperature: 1.221429
Total energy: -304.582477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.582477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.837800 (E_RNA)
where:
Base-Base interactions energy: -213.309
where: short stacking energy: -82.836
Base-Backbone interact. energy: -0.255
local terms energy: -91.273837
where:
bonds (distance) C4'-P energy: -15.891
bonds (distance) P-C4' energy: -19.324
flat angles C4'-P-C4' energy: -19.609
flat angles P-C4'-P energy: -12.532
tors. eta vs tors. theta energy: -23.919
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: 5
=====================================
Write number: 461
Temperature: 1.285714
Total energy: -280.124005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.124005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.156447 (E_RNA)
where:
Base-Base interactions energy: -206.184
where: short stacking energy: -79.826
Base-Backbone interact. energy: -0.545
local terms energy: -73.426754
where:
bonds (distance) C4'-P energy: -13.333
bonds (distance) P-C4' energy: -12.177
flat angles C4'-P-C4' energy: -21.713
flat angles P-C4'-P energy: -5.766
tors. eta vs tors. theta energy: -20.437
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: 1
=====================================
Write number: 461
Temperature: 1.350000
Total energy: -264.222508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.222508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.596174 (E_RNA)
where:
Base-Base interactions energy: -184.946
where: short stacking energy: -68.597
Base-Backbone interact. energy: -0.511
local terms energy: -79.138940
where:
bonds (distance) C4'-P energy: -12.152
bonds (distance) P-C4' energy: -20.993
flat angles C4'-P-C4' energy: -17.485
flat angles P-C4'-P energy: -12.075
tors. eta vs tors. theta energy: -16.434
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: 1, replica: 6
=====================================
Write number: 462
Temperature: 0.900000
Total energy: -337.513317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.513317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.556020 (E_RNA)
where:
Base-Base interactions energy: -236.350
where: short stacking energy: -88.104
Base-Backbone interact. energy: -0.414
local terms energy: -100.792383
where:
bonds (distance) C4'-P energy: -19.950
bonds (distance) P-C4' energy: -19.615
flat angles C4'-P-C4' energy: -20.602
flat angles P-C4'-P energy: -14.970
tors. eta vs tors. theta energy: -25.656
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: 8
=====================================
Write number: 462
Temperature: 0.964286
Total energy: -323.748878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.748878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.102825 (E_RNA)
where:
Base-Base interactions energy: -231.869
where: short stacking energy: -93.513
Base-Backbone interact. energy: -0.297
local terms energy: -91.936179
where:
bonds (distance) C4'-P energy: -17.438
bonds (distance) P-C4' energy: -20.954
flat angles C4'-P-C4' energy: -14.977
flat angles P-C4'-P energy: -16.999
tors. eta vs tors. theta energy: -21.569
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 462
Temperature: 1.028571
Total energy: -329.352664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.352664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.406049 (E_RNA)
where:
Base-Base interactions energy: -232.284
where: short stacking energy: -90.588
Base-Backbone interact. energy: -0.546
local terms energy: -96.576789
where:
bonds (distance) C4'-P energy: -15.538
bonds (distance) P-C4' energy: -22.666
flat angles C4'-P-C4' energy: -20.958
flat angles P-C4'-P energy: -11.781
tors. eta vs tors. theta energy: -25.634
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: 7
=====================================
Write number: 462
Temperature: 1.092857
Total energy: -318.566307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.566307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.922139 (E_RNA)
where:
Base-Base interactions energy: -228.701
where: short stacking energy: -89.137
Base-Backbone interact. energy: -0.523
local terms energy: -89.697811
where:
bonds (distance) C4'-P energy: -18.547
bonds (distance) P-C4' energy: -19.360
flat angles C4'-P-C4' energy: -18.110
flat angles P-C4'-P energy: -13.880
tors. eta vs tors. theta energy: -19.801
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 462
Temperature: 1.157143
Total energy: -310.627960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.627960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.759113 (E_RNA)
where:
Base-Base interactions energy: -221.432
where: short stacking energy: -83.794
Base-Backbone interact. energy: -1.293
local terms energy: -88.033326
where:
bonds (distance) C4'-P energy: -17.916
bonds (distance) P-C4' energy: -20.453
flat angles C4'-P-C4' energy: -19.659
flat angles P-C4'-P energy: -10.552
tors. eta vs tors. theta energy: -19.455
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: 462
Temperature: 1.221429
Total energy: -289.689552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.689552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.712293 (E_RNA)
where:
Base-Base interactions energy: -202.999
where: short stacking energy: -76.482
Base-Backbone interact. energy: 0.499
local terms energy: -87.211918
where:
bonds (distance) C4'-P energy: -20.805
bonds (distance) P-C4' energy: -16.457
flat angles C4'-P-C4' energy: -16.700
flat angles P-C4'-P energy: -10.956
tors. eta vs tors. theta energy: -22.293
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: 7, replica: 5
=====================================
Write number: 462
Temperature: 1.285714
Total energy: -279.127587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.127587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.206569 (E_RNA)
where:
Base-Base interactions energy: -192.825
where: short stacking energy: -73.483
Base-Backbone interact. energy: -0.460
local terms energy: -85.921407
where:
bonds (distance) C4'-P energy: -11.995
bonds (distance) P-C4' energy: -20.787
flat angles C4'-P-C4' energy: -20.702
flat angles P-C4'-P energy: -13.344
tors. eta vs tors. theta energy: -19.094
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: 8, replica: 1
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -263.065754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.065754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.171866 (E_RNA)
where:
Base-Base interactions energy: -201.994
where: short stacking energy: -72.790
Base-Backbone interact. energy: -0.504
local terms energy: -60.674033
where:
bonds (distance) C4'-P energy: -9.257
bonds (distance) P-C4' energy: -15.864
flat angles C4'-P-C4' energy: -8.809
flat angles P-C4'-P energy: -6.405
tors. eta vs tors. theta energy: -20.340
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: 1, replica: 6
=====================================
Write number: 463
Temperature: 0.900000
Total energy: -340.891499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.891499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.950330 (E_RNA)
where:
Base-Base interactions energy: -244.123
where: short stacking energy: -98.056
Base-Backbone interact. energy: -0.222
local terms energy: -96.605386
where:
bonds (distance) C4'-P energy: -15.150
bonds (distance) P-C4' energy: -21.482
flat angles C4'-P-C4' energy: -19.340
flat angles P-C4'-P energy: -14.579
tors. eta vs tors. theta energy: -26.055
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: 3
=====================================
Write number: 463
Temperature: 0.964286
Total energy: -322.458198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.458198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.478874 (E_RNA)
where:
Base-Base interactions energy: -226.149
where: short stacking energy: -92.693
Base-Backbone interact. energy: -0.768
local terms energy: -95.561348
where:
bonds (distance) C4'-P energy: -17.924
bonds (distance) P-C4' energy: -15.773
flat angles C4'-P-C4' energy: -22.847
flat angles P-C4'-P energy: -14.607
tors. eta vs tors. theta energy: -24.410
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: 463
Temperature: 1.028571
Total energy: -315.524880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.524880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.804573 (E_RNA)
where:
Base-Base interactions energy: -222.405
where: short stacking energy: -96.991
Base-Backbone interact. energy: -0.179
local terms energy: -93.220541
where:
bonds (distance) C4'-P energy: -16.645
bonds (distance) P-C4' energy: -20.812
flat angles C4'-P-C4' energy: -15.183
flat angles P-C4'-P energy: -18.462
tors. eta vs tors. theta energy: -22.119
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 463
Temperature: 1.092857
Total energy: -307.276884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.276884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.324496 (E_RNA)
where:
Base-Base interactions energy: -223.128
where: short stacking energy: -77.074
Base-Backbone interact. energy: -0.451
local terms energy: -83.745727
where:
bonds (distance) C4'-P energy: -13.941
bonds (distance) P-C4' energy: -18.103
flat angles C4'-P-C4' energy: -19.092
flat angles P-C4'-P energy: -13.714
tors. eta vs tors. theta energy: -18.896
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: 7
=====================================
Write number: 463
Temperature: 1.157143
Total energy: -296.650176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.650176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.813740 (E_RNA)
where:
Base-Base interactions energy: -217.063
where: short stacking energy: -71.229
Base-Backbone interact. energy: -0.566
local terms energy: -79.184115
where:
bonds (distance) C4'-P energy: -17.137
bonds (distance) P-C4' energy: -13.711
flat angles C4'-P-C4' energy: -13.210
flat angles P-C4'-P energy: -13.442
tors. eta vs tors. theta energy: -21.684
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: 6, replica: 5
=====================================
Write number: 463
Temperature: 1.221429
Total energy: -294.344967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.344967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.354353 (E_RNA)
where:
Base-Base interactions energy: -210.293
where: short stacking energy: -72.030
Base-Backbone interact. energy: -0.388
local terms energy: -83.673396
where:
bonds (distance) C4'-P energy: -13.984
bonds (distance) P-C4' energy: -16.821
flat angles C4'-P-C4' energy: -22.224
flat angles P-C4'-P energy: -10.814
tors. eta vs tors. theta energy: -19.830
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: 4
=====================================
Write number: 463
Temperature: 1.285714
Total energy: -308.823749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.823749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.977166 (E_RNA)
where:
Base-Base interactions energy: -222.992
where: short stacking energy: -84.595
Base-Backbone interact. energy: 3.462
local terms energy: -89.447631
where:
bonds (distance) C4'-P energy: -19.910
bonds (distance) P-C4' energy: -17.999
flat angles C4'-P-C4' energy: -19.165
flat angles P-C4'-P energy: -9.675
tors. eta vs tors. theta energy: -22.697
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: 8, replica: 1
=====================================
Write number: 463
Temperature: 1.350000
Total energy: -271.940972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.940972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.083764 (E_RNA)
where:
Base-Base interactions energy: -196.616
where: short stacking energy: -75.336
Base-Backbone interact. energy: -2.343
local terms energy: -73.125185
where:
bonds (distance) C4'-P energy: -17.373
bonds (distance) P-C4' energy: -17.344
flat angles C4'-P-C4' energy: -13.065
flat angles P-C4'-P energy: -8.610
tors. eta vs tors. theta energy: -16.734
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: 1, replica: 3
=====================================
Write number: 464
Temperature: 0.900000
Total energy: -337.226574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.226574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.290983 (E_RNA)
where:
Base-Base interactions energy: -238.766
where: short stacking energy: -94.888
Base-Backbone interact. energy: -2.387
local terms energy: -96.137228
where:
bonds (distance) C4'-P energy: -20.276
bonds (distance) P-C4' energy: -20.707
flat angles C4'-P-C4' energy: -21.175
flat angles P-C4'-P energy: -9.835
tors. eta vs tors. theta energy: -24.144
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: 6
=====================================
Write number: 464
Temperature: 0.964286
Total energy: -336.325502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.325502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.472193 (E_RNA)
where:
Base-Base interactions energy: -249.096
where: short stacking energy: -102.726
Base-Backbone interact. energy: -0.203
local terms energy: -87.173135
where:
bonds (distance) C4'-P energy: -7.581
bonds (distance) P-C4' energy: -16.453
flat angles C4'-P-C4' energy: -21.072
flat angles P-C4'-P energy: -15.063
tors. eta vs tors. theta energy: -27.004
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: 2
=====================================
Write number: 464
Temperature: 1.028571
Total energy: -308.887837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.887837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.983787 (E_RNA)
where:
Base-Base interactions energy: -222.554
where: short stacking energy: -78.050
Base-Backbone interact. energy: -0.854
local terms energy: -85.575517
where:
bonds (distance) C4'-P energy: -19.911
bonds (distance) P-C4' energy: -15.305
flat angles C4'-P-C4' energy: -18.004
flat angles P-C4'-P energy: -14.213
tors. eta vs tors. theta energy: -18.143
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: 4, replica: 8
=====================================
Write number: 464
Temperature: 1.092857
Total energy: -309.974265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.974265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.021222 (E_RNA)
where:
Base-Base interactions energy: -223.884
where: short stacking energy: -89.663
Base-Backbone interact. energy: -0.496
local terms energy: -85.641531
where:
bonds (distance) C4'-P energy: -18.176
bonds (distance) P-C4' energy: -17.455
flat angles C4'-P-C4' energy: -16.964
flat angles P-C4'-P energy: -12.940
tors. eta vs tors. theta energy: -20.106
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: 7
=====================================
Write number: 464
Temperature: 1.157143
Total energy: -299.221881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.221881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.680057 (E_RNA)
where:
Base-Base interactions energy: -200.022
where: short stacking energy: -71.690
Base-Backbone interact. energy: -0.564
local terms energy: -99.093893
where:
bonds (distance) C4'-P energy: -19.620
bonds (distance) P-C4' energy: -22.436
flat angles C4'-P-C4' energy: -21.394
flat angles P-C4'-P energy: -14.116
tors. eta vs tors. theta energy: -21.529
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: 6, replica: 5
=====================================
Write number: 464
Temperature: 1.221429
Total energy: -281.780554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.780554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.894529 (E_RNA)
where:
Base-Base interactions energy: -199.209
where: short stacking energy: -75.999
Base-Backbone interact. energy: -0.705
local terms energy: -81.980106
where:
bonds (distance) C4'-P energy: -9.344
bonds (distance) P-C4' energy: -22.137
flat angles C4'-P-C4' energy: -19.237
flat angles P-C4'-P energy: -15.687
tors. eta vs tors. theta energy: -15.574
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: 4
=====================================
Write number: 464
Temperature: 1.285714
Total energy: -301.278478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.278478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.338877 (E_RNA)
where:
Base-Base interactions energy: -217.381
where: short stacking energy: -76.600
Base-Backbone interact. energy: 1.734
local terms energy: -85.691862
where:
bonds (distance) C4'-P energy: -21.049
bonds (distance) P-C4' energy: -13.913
flat angles C4'-P-C4' energy: -19.407
flat angles P-C4'-P energy: -13.117
tors. eta vs tors. theta energy: -18.206
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: 8, replica: 1
=====================================
Write number: 464
Temperature: 1.350000
Total energy: -262.182682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.182682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.289893 (E_RNA)
where:
Base-Base interactions energy: -179.452
where: short stacking energy: -68.939
Base-Backbone interact. energy: -0.261
local terms energy: -82.577049
where:
bonds (distance) C4'-P energy: -17.752
bonds (distance) P-C4' energy: -18.722
flat angles C4'-P-C4' energy: -21.459
flat angles P-C4'-P energy: -9.176
tors. eta vs tors. theta energy: -15.467
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: 1, replica: 3
=====================================
Write number: 465
Temperature: 0.900000
Total energy: -335.115805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.115805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.281117 (E_RNA)
where:
Base-Base interactions energy: -238.965
where: short stacking energy: -97.778
Base-Backbone interact. energy: -1.855
local terms energy: -94.461612
where:
bonds (distance) C4'-P energy: -19.074
bonds (distance) P-C4' energy: -18.538
flat angles C4'-P-C4' energy: -21.775
flat angles P-C4'-P energy: -13.132
tors. eta vs tors. theta energy: -21.942
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: 2
=====================================
Write number: 465
Temperature: 0.964286
Total energy: -329.474379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.474379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.551295 (E_RNA)
where:
Base-Base interactions energy: -224.657
where: short stacking energy: -91.502
Base-Backbone interact. energy: -0.977
local terms energy: -103.917226
where:
bonds (distance) C4'-P energy: -20.076
bonds (distance) P-C4' energy: -21.658
flat angles C4'-P-C4' energy: -22.830
flat angles P-C4'-P energy: -15.671
tors. eta vs tors. theta energy: -23.682
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: 6
=====================================
Write number: 465
Temperature: 1.028571
Total energy: -324.068862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.068862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.096430 (E_RNA)
where:
Base-Base interactions energy: -223.956
where: short stacking energy: -92.935
Base-Backbone interact. energy: -0.629
local terms energy: -99.510957
where:
bonds (distance) C4'-P energy: -17.004
bonds (distance) P-C4' energy: -21.001
flat angles C4'-P-C4' energy: -20.280
flat angles P-C4'-P energy: -17.920
tors. eta vs tors. theta energy: -23.306
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: 465
Temperature: 1.092857
Total energy: -300.929100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.929100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.929100 (E_RNA)
where:
Base-Base interactions energy: -208.742
where: short stacking energy: -79.357
Base-Backbone interact. energy: -0.726
local terms energy: -91.461135
where:
bonds (distance) C4'-P energy: -17.947
bonds (distance) P-C4' energy: -18.699
flat angles C4'-P-C4' energy: -22.155
flat angles P-C4'-P energy: -12.899
tors. eta vs tors. theta energy: -19.761
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 465
Temperature: 1.157143
Total energy: -304.071249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.071249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.182645 (E_RNA)
where:
Base-Base interactions energy: -219.161
where: short stacking energy: -86.782
Base-Backbone interact. energy: 0.458
local terms energy: -85.478917
where:
bonds (distance) C4'-P energy: -18.005
bonds (distance) P-C4' energy: -13.638
flat angles C4'-P-C4' energy: -18.444
flat angles P-C4'-P energy: -15.056
tors. eta vs tors. theta energy: -20.337
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: 4
=====================================
Write number: 465
Temperature: 1.221429
Total energy: -289.472581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.472581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.515075 (E_RNA)
where:
Base-Base interactions energy: -211.017
where: short stacking energy: -83.438
Base-Backbone interact. energy: 0.079
local terms energy: -78.576698
where:
bonds (distance) C4'-P energy: -11.179
bonds (distance) P-C4' energy: -9.986
flat angles C4'-P-C4' energy: -19.998
flat angles P-C4'-P energy: -17.083
tors. eta vs tors. theta energy: -20.330
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: 7, replica: 5
=====================================
Write number: 465
Temperature: 1.285714
Total energy: -275.674580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.674580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.803873 (E_RNA)
where:
Base-Base interactions energy: -200.476
where: short stacking energy: -64.806
Base-Backbone interact. energy: -0.177
local terms energy: -75.150835
where:
bonds (distance) C4'-P energy: -14.521
bonds (distance) P-C4' energy: -20.847
flat angles C4'-P-C4' energy: -15.533
flat angles P-C4'-P energy: -8.888
tors. eta vs tors. theta energy: -15.361
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: 8, replica: 1
=====================================
Write number: 465
Temperature: 1.350000
Total energy: -276.320424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.320424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.350190 (E_RNA)
where:
Base-Base interactions energy: -206.996
where: short stacking energy: -85.973
Base-Backbone interact. energy: -0.339
local terms energy: -69.015041
where:
bonds (distance) C4'-P energy: -16.292
bonds (distance) P-C4' energy: -12.974
flat angles C4'-P-C4' energy: -17.448
flat angles P-C4'-P energy: -7.352
tors. eta vs tors. theta energy: -14.949
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: 1, replica: 2
=====================================
Write number: 466
Temperature: 0.900000
Total energy: -329.198355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.198355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.217809 (E_RNA)
where:
Base-Base interactions energy: -234.463
where: short stacking energy: -91.547
Base-Backbone interact. energy: 0.217
local terms energy: -94.971736
where:
bonds (distance) C4'-P energy: -17.675
bonds (distance) P-C4' energy: -18.096
flat angles C4'-P-C4' energy: -21.968
flat angles P-C4'-P energy: -15.395
tors. eta vs tors. theta energy: -21.838
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: 3
=====================================
Write number: 466
Temperature: 0.964286
Total energy: -327.833764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.833764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.894621 (E_RNA)
where:
Base-Base interactions energy: -236.670
where: short stacking energy: -95.259
Base-Backbone interact. energy: -0.833
local terms energy: -90.391246
where:
bonds (distance) C4'-P energy: -13.009
bonds (distance) P-C4' energy: -17.880
flat angles C4'-P-C4' energy: -19.635
flat angles P-C4'-P energy: -15.012
tors. eta vs tors. theta energy: -24.855
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: 7
=====================================
Write number: 466
Temperature: 1.028571
Total energy: -301.026966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.026966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.281324 (E_RNA)
where:
Base-Base interactions energy: -211.427
where: short stacking energy: -96.357
Base-Backbone interact. energy: 0.624
local terms energy: -90.477963
where:
bonds (distance) C4'-P energy: -19.207
bonds (distance) P-C4' energy: -17.897
flat angles C4'-P-C4' energy: -20.217
flat angles P-C4'-P energy: -13.986
tors. eta vs tors. theta energy: -19.171
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: 4, replica: 6
=====================================
Write number: 466
Temperature: 1.092857
Total energy: -310.335701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.335701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.367054 (E_RNA)
where:
Base-Base interactions energy: -230.490
where: short stacking energy: -94.310
Base-Backbone interact. energy: 0.953
local terms energy: -80.829662
where:
bonds (distance) C4'-P energy: -14.032
bonds (distance) P-C4' energy: -17.581
flat angles C4'-P-C4' energy: -18.843
flat angles P-C4'-P energy: -7.823
tors. eta vs tors. theta energy: -22.550
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: 5, replica: 4
=====================================
Write number: 466
Temperature: 1.157143
Total energy: -311.327459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.327459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.331685 (E_RNA)
where:
Base-Base interactions energy: -219.038
where: short stacking energy: -80.748
Base-Backbone interact. energy: -0.775
local terms energy: -91.518726
where:
bonds (distance) C4'-P energy: -17.069
bonds (distance) P-C4' energy: -19.039
flat angles C4'-P-C4' energy: -16.381
flat angles P-C4'-P energy: -17.505
tors. eta vs tors. theta energy: -21.525
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: 8
=====================================
Write number: 466
Temperature: 1.221429
Total energy: -294.004462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.004462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.063565 (E_RNA)
where:
Base-Base interactions energy: -221.018
where: short stacking energy: -85.532
Base-Backbone interact. energy: -0.436
local terms energy: -72.609660
where:
bonds (distance) C4'-P energy: -0.032
bonds (distance) P-C4' energy: -17.787
flat angles C4'-P-C4' energy: -18.145
flat angles P-C4'-P energy: -15.123
tors. eta vs tors. theta energy: -21.523
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: 5
=====================================
Write number: 466
Temperature: 1.285714
Total energy: -284.689842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.689842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.743872 (E_RNA)
where:
Base-Base interactions energy: -202.021
where: short stacking energy: -73.664
Base-Backbone interact. energy: 0.050
local terms energy: -82.772788
where:
bonds (distance) C4'-P energy: -15.436
bonds (distance) P-C4' energy: -19.227
flat angles C4'-P-C4' energy: -14.455
flat angles P-C4'-P energy: -14.403
tors. eta vs tors. theta energy: -19.253
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: 1
=====================================
Write number: 466
Temperature: 1.350000
Total energy: -275.233222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.233222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.502962 (E_RNA)
where:
Base-Base interactions energy: -199.281
where: short stacking energy: -82.197
Base-Backbone interact. energy: 0.897
local terms energy: -77.118634
where:
bonds (distance) C4'-P energy: -19.509
bonds (distance) P-C4' energy: -16.154
flat angles C4'-P-C4' energy: -12.093
flat angles P-C4'-P energy: -8.241
tors. eta vs tors. theta energy: -21.122
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: 2
=====================================
Write number: 467
Temperature: 0.900000
Total energy: -326.721337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.721337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.117197 (E_RNA)
where:
Base-Base interactions energy: -225.948
where: short stacking energy: -97.889
Base-Backbone interact. energy: -0.877
local terms energy: -100.292523
where:
bonds (distance) C4'-P energy: -18.366
bonds (distance) P-C4' energy: -21.489
flat angles C4'-P-C4' energy: -21.576
flat angles P-C4'-P energy: -17.252
tors. eta vs tors. theta energy: -21.610
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 467
Temperature: 0.964286
Total energy: -299.674827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.674827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.850949 (E_RNA)
where:
Base-Base interactions energy: -215.855
where: short stacking energy: -83.359
Base-Backbone interact. energy: -1.462
local terms energy: -82.533654
where:
bonds (distance) C4'-P energy: -15.725
bonds (distance) P-C4' energy: -19.069
flat angles C4'-P-C4' energy: -18.777
flat angles P-C4'-P energy: -11.864
tors. eta vs tors. theta energy: -17.099
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: 3
=====================================
Write number: 467
Temperature: 1.028571
Total energy: -328.043981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.043981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.124356 (E_RNA)
where:
Base-Base interactions energy: -237.060
where: short stacking energy: -101.305
Base-Backbone interact. energy: -2.151
local terms energy: -88.913233
where:
bonds (distance) C4'-P energy: -15.415
bonds (distance) P-C4' energy: -17.294
flat angles C4'-P-C4' energy: -17.317
flat angles P-C4'-P energy: -16.313
tors. eta vs tors. theta energy: -22.575
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: 6
=====================================
Write number: 467
Temperature: 1.092857
Total energy: -313.603253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.603253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.058261 (E_RNA)
where:
Base-Base interactions energy: -220.235
where: short stacking energy: -94.287
Base-Backbone interact. energy: -0.369
local terms energy: -93.454426
where:
bonds (distance) C4'-P energy: -14.027
bonds (distance) P-C4' energy: -20.763
flat angles C4'-P-C4' energy: -18.420
flat angles P-C4'-P energy: -13.522
tors. eta vs tors. theta energy: -26.723
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 467
Temperature: 1.157143
Total energy: -313.938830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.938830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.118201 (E_RNA)
where:
Base-Base interactions energy: -233.831
where: short stacking energy: -92.897
Base-Backbone interact. energy: -0.398
local terms energy: -79.888996
where:
bonds (distance) C4'-P energy: -13.349
bonds (distance) P-C4' energy: -12.317
flat angles C4'-P-C4' energy: -17.751
flat angles P-C4'-P energy: -13.021
tors. eta vs tors. theta energy: -23.452
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: 5
=====================================
Write number: 467
Temperature: 1.221429
Total energy: -293.334935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.334935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.487887 (E_RNA)
where:
Base-Base interactions energy: -207.624
where: short stacking energy: -77.168
Base-Backbone interact. energy: 3.256
local terms energy: -89.119596
where:
bonds (distance) C4'-P energy: -17.198
bonds (distance) P-C4' energy: -14.733
flat angles C4'-P-C4' energy: -20.837
flat angles P-C4'-P energy: -14.642
tors. eta vs tors. theta energy: -21.709
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: 8
=====================================
Write number: 467
Temperature: 1.285714
Total energy: -274.342168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.342168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.610904 (E_RNA)
where:
Base-Base interactions energy: -204.158
where: short stacking energy: -80.510
Base-Backbone interact. energy: 1.323
local terms energy: -71.776110
where:
bonds (distance) C4'-P energy: -14.474
bonds (distance) P-C4' energy: -17.122
flat angles C4'-P-C4' energy: -16.514
flat angles P-C4'-P energy: -6.625
tors. eta vs tors. theta energy: -17.040
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: 1
=====================================
Write number: 467
Temperature: 1.350000
Total energy: -256.790733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.790733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.995328 (E_RNA)
where:
Base-Base interactions energy: -193.132
where: short stacking energy: -63.113
Base-Backbone interact. energy: -1.073
local terms energy: -62.789719
where:
bonds (distance) C4'-P energy: -10.322
bonds (distance) P-C4' energy: -16.439
flat angles C4'-P-C4' energy: -17.102
flat angles P-C4'-P energy: -4.315
tors. eta vs tors. theta energy: -14.612
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: 2
=====================================
Write number: 468
Temperature: 0.900000
Total energy: -335.816186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.816186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.965709 (E_RNA)
where:
Base-Base interactions energy: -236.549
where: short stacking energy: -103.281
Base-Backbone interact. energy: -0.877
local terms energy: -98.540544
where:
bonds (distance) C4'-P energy: -15.167
bonds (distance) P-C4' energy: -20.920
flat angles C4'-P-C4' energy: -20.291
flat angles P-C4'-P energy: -15.540
tors. eta vs tors. theta energy: -26.623
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: 7
=====================================
Write number: 468
Temperature: 0.964286
Total energy: -307.118094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.118094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.192340 (E_RNA)
where:
Base-Base interactions energy: -218.991
where: short stacking energy: -83.596
Base-Backbone interact. energy: -0.470
local terms energy: -87.730815
where:
bonds (distance) C4'-P energy: -17.165
bonds (distance) P-C4' energy: -18.715
flat angles C4'-P-C4' energy: -14.871
flat angles P-C4'-P energy: -16.492
tors. eta vs tors. theta energy: -20.488
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: 3
=====================================
Write number: 468
Temperature: 1.028571
Total energy: -308.238935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.238935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.425558 (E_RNA)
where:
Base-Base interactions energy: -212.114
where: short stacking energy: -79.645
Base-Backbone interact. energy: 0.523
local terms energy: -96.834148
where:
bonds (distance) C4'-P energy: -20.179
bonds (distance) P-C4' energy: -20.962
flat angles C4'-P-C4' energy: -19.011
flat angles P-C4'-P energy: -12.279
tors. eta vs tors. theta energy: -24.403
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: 6
=====================================
Write number: 468
Temperature: 1.092857
Total energy: -307.306105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.306105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.412454 (E_RNA)
where:
Base-Base interactions energy: -222.774
where: short stacking energy: -90.768
Base-Backbone interact. energy: 0.126
local terms energy: -84.763759
where:
bonds (distance) C4'-P energy: -19.157
bonds (distance) P-C4' energy: -18.270
flat angles C4'-P-C4' energy: -19.419
flat angles P-C4'-P energy: -5.262
tors. eta vs tors. theta energy: -22.655
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: 4
=====================================
Write number: 468
Temperature: 1.157143
Total energy: -306.207887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.207887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.390051 (E_RNA)
where:
Base-Base interactions energy: -224.741
where: short stacking energy: -88.752
Base-Backbone interact. energy: 1.446
local terms energy: -83.095267
where:
bonds (distance) C4'-P energy: -14.536
bonds (distance) P-C4' energy: -19.482
flat angles C4'-P-C4' energy: -18.578
flat angles P-C4'-P energy: -8.504
tors. eta vs tors. theta energy: -21.995
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: 5
=====================================
Write number: 468
Temperature: 1.221429
Total energy: -298.464247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.464247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.534734 (E_RNA)
where:
Base-Base interactions energy: -215.707
where: short stacking energy: -86.729
Base-Backbone interact. energy: -0.134
local terms energy: -82.693898
where:
bonds (distance) C4'-P energy: -13.327
bonds (distance) P-C4' energy: -16.519
flat angles C4'-P-C4' energy: -20.763
flat angles P-C4'-P energy: -13.114
tors. eta vs tors. theta energy: -18.972
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 468
Temperature: 1.285714
Total energy: -276.825241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.825241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.152451 (E_RNA)
where:
Base-Base interactions energy: -198.798
where: short stacking energy: -81.766
Base-Backbone interact. energy: -1.111
local terms energy: -77.242806
where:
bonds (distance) C4'-P energy: -8.522
bonds (distance) P-C4' energy: -16.675
flat angles C4'-P-C4' energy: -20.348
flat angles P-C4'-P energy: -16.278
tors. eta vs tors. theta energy: -15.420
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 468
Temperature: 1.350000
Total energy: -271.101865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.101865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.273876 (E_RNA)
where:
Base-Base interactions energy: -198.515
where: short stacking energy: -74.597
Base-Backbone interact. energy: -0.540
local terms energy: -72.219002
where:
bonds (distance) C4'-P energy: -4.309
bonds (distance) P-C4' energy: -19.029
flat angles C4'-P-C4' energy: -18.170
flat angles P-C4'-P energy: -16.945
tors. eta vs tors. theta energy: -13.765
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: 1, replica: 2
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -332.926166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.926166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.981191 (E_RNA)
where:
Base-Base interactions energy: -233.054
where: short stacking energy: -98.585
Base-Backbone interact. energy: -0.453
local terms energy: -99.474868
where:
bonds (distance) C4'-P energy: -19.227
bonds (distance) P-C4' energy: -21.107
flat angles C4'-P-C4' energy: -18.807
flat angles P-C4'-P energy: -16.372
tors. eta vs tors. theta energy: -23.961
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: 3
=====================================
Write number: 469
Temperature: 0.964286
Total energy: -309.093404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.093404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.099437 (E_RNA)
where:
Base-Base interactions energy: -220.676
where: short stacking energy: -82.547
Base-Backbone interact. energy: -0.429
local terms energy: -87.994160
where:
bonds (distance) C4'-P energy: -13.585
bonds (distance) P-C4' energy: -18.659
flat angles C4'-P-C4' energy: -20.737
flat angles P-C4'-P energy: -13.059
tors. eta vs tors. theta energy: -21.954
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: 469
Temperature: 1.028571
Total energy: -302.007822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.007822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.159244 (E_RNA)
where:
Base-Base interactions energy: -212.170
where: short stacking energy: -87.965
Base-Backbone interact. energy: -0.314
local terms energy: -89.674660
where:
bonds (distance) C4'-P energy: -18.400
bonds (distance) P-C4' energy: -18.245
flat angles C4'-P-C4' energy: -20.639
flat angles P-C4'-P energy: -15.565
tors. eta vs tors. theta energy: -16.826
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: 6
=====================================
Write number: 469
Temperature: 1.092857
Total energy: -304.260727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.260727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.444244 (E_RNA)
where:
Base-Base interactions energy: -217.203
where: short stacking energy: -80.602
Base-Backbone interact. energy: -0.732
local terms energy: -86.508887
where:
bonds (distance) C4'-P energy: -17.196
bonds (distance) P-C4' energy: -18.787
flat angles C4'-P-C4' energy: -14.634
flat angles P-C4'-P energy: -14.133
tors. eta vs tors. theta energy: -21.759
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: 469
Temperature: 1.157143
Total energy: -305.812287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.812287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.103965 (E_RNA)
where:
Base-Base interactions energy: -217.205
where: short stacking energy: -86.704
Base-Backbone interact. energy: 0.201
local terms energy: -89.099641
where:
bonds (distance) C4'-P energy: -17.369
bonds (distance) P-C4' energy: -18.726
flat angles C4'-P-C4' energy: -18.507
flat angles P-C4'-P energy: -11.379
tors. eta vs tors. theta energy: -23.120
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 469
Temperature: 1.221429
Total energy: -294.134992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.134992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.281298 (E_RNA)
where:
Base-Base interactions energy: -206.488
where: short stacking energy: -76.307
Base-Backbone interact. energy: -0.407
local terms energy: -87.385499
where:
bonds (distance) C4'-P energy: -11.358
bonds (distance) P-C4' energy: -20.527
flat angles C4'-P-C4' energy: -22.423
flat angles P-C4'-P energy: -13.694
tors. eta vs tors. theta energy: -19.383
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: 1
=====================================
Write number: 469
Temperature: 1.285714
Total energy: -290.398435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.398435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.434036 (E_RNA)
where:
Base-Base interactions energy: -210.776
where: short stacking energy: -74.469
Base-Backbone interact. energy: -0.305
local terms energy: -79.352150
where:
bonds (distance) C4'-P energy: -18.205
bonds (distance) P-C4' energy: -19.050
flat angles C4'-P-C4' energy: -14.427
flat angles P-C4'-P energy: -11.487
tors. eta vs tors. theta energy: -16.183
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: 8, replica: 8
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -275.096780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.096780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.507537 (E_RNA)
where:
Base-Base interactions energy: -202.921
where: short stacking energy: -77.089
Base-Backbone interact. energy: -0.585
local terms energy: -72.001505
where:
bonds (distance) C4'-P energy: -17.595
bonds (distance) P-C4' energy: -9.109
flat angles C4'-P-C4' energy: -18.945
flat angles P-C4'-P energy: -11.943
tors. eta vs tors. theta energy: -14.410
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: 1, replica: 2
=====================================
Write number: 470
Temperature: 0.900000
Total energy: -335.295013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.295013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.371276 (E_RNA)
where:
Base-Base interactions energy: -236.817
where: short stacking energy: -90.603
Base-Backbone interact. energy: -0.252
local terms energy: -98.301819
where:
bonds (distance) C4'-P energy: -21.282
bonds (distance) P-C4' energy: -17.504
flat angles C4'-P-C4' energy: -20.766
flat angles P-C4'-P energy: -14.158
tors. eta vs tors. theta energy: -24.592
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: 3
=====================================
Write number: 470
Temperature: 0.964286
Total energy: -326.121145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.121145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.284243 (E_RNA)
where:
Base-Base interactions energy: -228.019
where: short stacking energy: -84.306
Base-Backbone interact. energy: -0.455
local terms energy: -97.809662
where:
bonds (distance) C4'-P energy: -17.873
bonds (distance) P-C4' energy: -21.329
flat angles C4'-P-C4' energy: -21.047
flat angles P-C4'-P energy: -16.297
tors. eta vs tors. theta energy: -21.264
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 470
Temperature: 1.028571
Total energy: -311.953272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.953272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.069561 (E_RNA)
where:
Base-Base interactions energy: -217.925
where: short stacking energy: -86.009
Base-Backbone interact. energy: 1.251
local terms energy: -95.395348
where:
bonds (distance) C4'-P energy: -21.907
bonds (distance) P-C4' energy: -19.768
flat angles C4'-P-C4' energy: -21.381
flat angles P-C4'-P energy: -13.374
tors. eta vs tors. theta energy: -18.966
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: 470
Temperature: 1.092857
Total energy: -293.582618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.582618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.172161 (E_RNA)
where:
Base-Base interactions energy: -212.658
where: short stacking energy: -84.456
Base-Backbone interact. energy: -0.286
local terms energy: -81.228151
where:
bonds (distance) C4'-P energy: -12.878
bonds (distance) P-C4' energy: -18.128
flat angles C4'-P-C4' energy: -18.423
flat angles P-C4'-P energy: -11.982
tors. eta vs tors. theta energy: -19.818
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 470
Temperature: 1.157143
Total energy: -305.348948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.348948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.462039 (E_RNA)
where:
Base-Base interactions energy: -212.176
where: short stacking energy: -83.697
Base-Backbone interact. energy: 0.558
local terms energy: -93.843900
where:
bonds (distance) C4'-P energy: -21.376
bonds (distance) P-C4' energy: -20.834
flat angles C4'-P-C4' energy: -17.778
flat angles P-C4'-P energy: -14.506
tors. eta vs tors. theta energy: -19.351
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: 5
=====================================
Write number: 470
Temperature: 1.221429
Total energy: -303.114427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.114427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.465181 (E_RNA)
where:
Base-Base interactions energy: -223.518
where: short stacking energy: -81.885
Base-Backbone interact. energy: -0.443
local terms energy: -79.503739
where:
bonds (distance) C4'-P energy: -10.674
bonds (distance) P-C4' energy: -15.664
flat angles C4'-P-C4' energy: -17.006
flat angles P-C4'-P energy: -13.828
tors. eta vs tors. theta energy: -22.332
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: 470
Temperature: 1.285714
Total energy: -301.808705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.808705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.100954 (E_RNA)
where:
Base-Base interactions energy: -223.227
where: short stacking energy: -84.351
Base-Backbone interact. energy: -0.469
local terms energy: -78.405069
where:
bonds (distance) C4'-P energy: -17.803
bonds (distance) P-C4' energy: -13.423
flat angles C4'-P-C4' energy: -14.326
flat angles P-C4'-P energy: -15.234
tors. eta vs tors. theta energy: -17.619
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: 8
=====================================
Write number: 470
Temperature: 1.350000
Total energy: -271.447538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.447538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.606341 (E_RNA)
where:
Base-Base interactions energy: -197.633
where: short stacking energy: -73.750
Base-Backbone interact. energy: -0.266
local terms energy: -73.707368
where:
bonds (distance) C4'-P energy: -16.071
bonds (distance) P-C4' energy: -4.790
flat angles C4'-P-C4' energy: -17.751
flat angles P-C4'-P energy: -14.838
tors. eta vs tors. theta energy: -20.257
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: 1, replica: 2
=====================================
Write number: 471
Temperature: 0.900000
Total energy: -342.783345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.783345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.870856 (E_RNA)
where:
Base-Base interactions energy: -240.863
where: short stacking energy: -95.957
Base-Backbone interact. energy: -0.533
local terms energy: -101.474772
where:
bonds (distance) C4'-P energy: -19.855
bonds (distance) P-C4' energy: -19.547
flat angles C4'-P-C4' energy: -20.348
flat angles P-C4'-P energy: -17.377
tors. eta vs tors. theta energy: -24.348
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: 3
=====================================
Write number: 471
Temperature: 0.964286
Total energy: -313.716155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.716155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.773624 (E_RNA)
where:
Base-Base interactions energy: -225.590
where: short stacking energy: -86.335
Base-Backbone interact. energy: -0.285
local terms energy: -87.898334
where:
bonds (distance) C4'-P energy: -14.880
bonds (distance) P-C4' energy: -19.163
flat angles C4'-P-C4' energy: -20.479
flat angles P-C4'-P energy: -13.084
tors. eta vs tors. theta energy: -20.292
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: 6
=====================================
Write number: 471
Temperature: 1.028571
Total energy: -304.571010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.571010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.741996 (E_RNA)
where:
Base-Base interactions energy: -222.495
where: short stacking energy: -85.443
Base-Backbone interact. energy: 0.461
local terms energy: -82.708263
where:
bonds (distance) C4'-P energy: -12.459
bonds (distance) P-C4' energy: -15.813
flat angles C4'-P-C4' energy: -16.236
flat angles P-C4'-P energy: -17.499
tors. eta vs tors. theta energy: -20.701
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: 4
=====================================
Write number: 471
Temperature: 1.092857
Total energy: -310.030088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.030088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.225470 (E_RNA)
where:
Base-Base interactions energy: -222.367
where: short stacking energy: -83.654
Base-Backbone interact. energy: 0.331
local terms energy: -88.190066
where:
bonds (distance) C4'-P energy: -14.180
bonds (distance) P-C4' energy: -20.861
flat angles C4'-P-C4' energy: -21.341
flat angles P-C4'-P energy: -12.999
tors. eta vs tors. theta energy: -18.809
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: 471
Temperature: 1.157143
Total energy: -291.127613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.127613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.146253 (E_RNA)
where:
Base-Base interactions energy: -203.254
where: short stacking energy: -81.357
Base-Backbone interact. energy: -0.369
local terms energy: -87.523422
where:
bonds (distance) C4'-P energy: -12.003
bonds (distance) P-C4' energy: -22.142
flat angles C4'-P-C4' energy: -19.252
flat angles P-C4'-P energy: -15.434
tors. eta vs tors. theta energy: -18.693
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 471
Temperature: 1.221429
Total energy: -299.488933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.488933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.597322 (E_RNA)
where:
Base-Base interactions energy: -221.524
where: short stacking energy: -85.835
Base-Backbone interact. energy: -0.243
local terms energy: -77.830971
where:
bonds (distance) C4'-P energy: -11.410
bonds (distance) P-C4' energy: -13.286
flat angles C4'-P-C4' energy: -18.788
flat angles P-C4'-P energy: -13.250
tors. eta vs tors. theta energy: -21.097
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: 471
Temperature: 1.285714
Total energy: -284.291545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.291545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.537152 (E_RNA)
where:
Base-Base interactions energy: -207.344
where: short stacking energy: -78.956
Base-Backbone interact. energy: -0.591
local terms energy: -76.601646
where:
bonds (distance) C4'-P energy: -14.247
bonds (distance) P-C4' energy: -14.138
flat angles C4'-P-C4' energy: -16.286
flat angles P-C4'-P energy: -13.039
tors. eta vs tors. theta energy: -18.891
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: 8, replica: 8
=====================================
Write number: 471
Temperature: 1.350000
Total energy: -271.005755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.005755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.176328 (E_RNA)
where:
Base-Base interactions energy: -190.743
where: short stacking energy: -60.854
Base-Backbone interact. energy: -0.114
local terms energy: -80.319777
where:
bonds (distance) C4'-P energy: -16.064
bonds (distance) P-C4' energy: -16.928
flat angles C4'-P-C4' energy: -17.046
flat angles P-C4'-P energy: -11.668
tors. eta vs tors. theta energy: -18.614
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: 2
=====================================
Write number: 472
Temperature: 0.900000
Total energy: -333.578993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.578993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.703156 (E_RNA)
where:
Base-Base interactions energy: -233.014
where: short stacking energy: -95.630
Base-Backbone interact. energy: -0.470
local terms energy: -100.218566
where:
bonds (distance) C4'-P energy: -19.798
bonds (distance) P-C4' energy: -20.059
flat angles C4'-P-C4' energy: -20.958
flat angles P-C4'-P energy: -17.915
tors. eta vs tors. theta energy: -21.489
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: 3
=====================================
Write number: 472
Temperature: 0.964286
Total energy: -322.213983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.213983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.367790 (E_RNA)
where:
Base-Base interactions energy: -238.112
where: short stacking energy: -95.104
Base-Backbone interact. energy: -0.898
local terms energy: -83.357575
where:
bonds (distance) C4'-P energy: -10.287
bonds (distance) P-C4' energy: -13.459
flat angles C4'-P-C4' energy: -20.111
flat angles P-C4'-P energy: -17.162
tors. eta vs tors. theta energy: -22.338
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: 4
=====================================
Write number: 472
Temperature: 1.028571
Total energy: -322.000703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.000703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.109084 (E_RNA)
where:
Base-Base interactions energy: -225.981
where: short stacking energy: -78.427
Base-Backbone interact. energy: -0.725
local terms energy: -95.402917
where:
bonds (distance) C4'-P energy: -19.078
bonds (distance) P-C4' energy: -17.132
flat angles C4'-P-C4' energy: -21.750
flat angles P-C4'-P energy: -16.299
tors. eta vs tors. theta energy: -21.144
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: 6
=====================================
Write number: 472
Temperature: 1.092857
Total energy: -314.452198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.452198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.483894 (E_RNA)
where:
Base-Base interactions energy: -229.199
where: short stacking energy: -92.587
Base-Backbone interact. energy: -0.814
local terms energy: -84.470669
where:
bonds (distance) C4'-P energy: -14.119
bonds (distance) P-C4' energy: -12.607
flat angles C4'-P-C4' energy: -18.349
flat angles P-C4'-P energy: -15.379
tors. eta vs tors. theta energy: -24.016
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: 472
Temperature: 1.157143
Total energy: -296.929075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.929075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.990440 (E_RNA)
where:
Base-Base interactions energy: -217.210
where: short stacking energy: -89.147
Base-Backbone interact. energy: -0.679
local terms energy: -79.101712
where:
bonds (distance) C4'-P energy: -11.376
bonds (distance) P-C4' energy: -14.710
flat angles C4'-P-C4' energy: -17.385
flat angles P-C4'-P energy: -10.352
tors. eta vs tors. theta energy: -25.279
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: 5
=====================================
Write number: 472
Temperature: 1.221429
Total energy: -296.136407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.136407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.218578 (E_RNA)
where:
Base-Base interactions energy: -218.117
where: short stacking energy: -79.195
Base-Backbone interact. energy: -0.621
local terms energy: -77.480467
where:
bonds (distance) C4'-P energy: -19.007
bonds (distance) P-C4' energy: -13.595
flat angles C4'-P-C4' energy: -18.532
flat angles P-C4'-P energy: -4.995
tors. eta vs tors. theta energy: -21.352
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: 7, replica: 1
=====================================
Write number: 472
Temperature: 1.285714
Total energy: -307.994012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.994012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.129427 (E_RNA)
where:
Base-Base interactions energy: -229.382
where: short stacking energy: -89.184
Base-Backbone interact. energy: -0.147
local terms energy: -78.600593
where:
bonds (distance) C4'-P energy: -7.105
bonds (distance) P-C4' energy: -13.810
flat angles C4'-P-C4' energy: -18.648
flat angles P-C4'-P energy: -14.868
tors. eta vs tors. theta energy: -24.170
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: 8, replica: 8
=====================================
Write number: 472
Temperature: 1.350000
Total energy: -277.646031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.646031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.723190 (E_RNA)
where:
Base-Base interactions energy: -205.237
where: short stacking energy: -80.441
Base-Backbone interact. energy: -1.113
local terms energy: -71.372988
where:
bonds (distance) C4'-P energy: -15.629
bonds (distance) P-C4' energy: -11.584
flat angles C4'-P-C4' energy: -16.739
flat angles P-C4'-P energy: -9.892
tors. eta vs tors. theta energy: -17.528
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: 1, replica: 2
=====================================
Write number: 473
Temperature: 0.900000
Total energy: -316.920887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.920887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.945028 (E_RNA)
where:
Base-Base interactions energy: -227.395
where: short stacking energy: -89.040
Base-Backbone interact. energy: 0.065
local terms energy: -89.615709
where:
bonds (distance) C4'-P energy: -17.364
bonds (distance) P-C4' energy: -16.142
flat angles C4'-P-C4' energy: -20.542
flat angles P-C4'-P energy: -16.252
tors. eta vs tors. theta energy: -19.315
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: 3
=====================================
Write number: 473
Temperature: 0.964286
Total energy: -326.837546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.837546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.083339 (E_RNA)
where:
Base-Base interactions energy: -233.478
where: short stacking energy: -91.445
Base-Backbone interact. energy: -0.911
local terms energy: -92.694122
where:
bonds (distance) C4'-P energy: -16.925
bonds (distance) P-C4' energy: -19.645
flat angles C4'-P-C4' energy: -22.276
flat angles P-C4'-P energy: -10.195
tors. eta vs tors. theta energy: -23.653
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 473
Temperature: 1.028571
Total energy: -324.743464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.743464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.850847 (E_RNA)
where:
Base-Base interactions energy: -228.223
where: short stacking energy: -90.454
Base-Backbone interact. energy: -0.119
local terms energy: -96.508798
where:
bonds (distance) C4'-P energy: -14.813
bonds (distance) P-C4' energy: -21.077
flat angles C4'-P-C4' energy: -22.403
flat angles P-C4'-P energy: -16.463
tors. eta vs tors. theta energy: -21.753
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 473
Temperature: 1.092857
Total energy: -311.115675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.115675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.123585 (E_RNA)
where:
Base-Base interactions energy: -220.207
where: short stacking energy: -90.570
Base-Backbone interact. energy: -0.283
local terms energy: -90.634241
where:
bonds (distance) C4'-P energy: -21.419
bonds (distance) P-C4' energy: -15.745
flat angles C4'-P-C4' energy: -20.010
flat angles P-C4'-P energy: -10.387
tors. eta vs tors. theta energy: -23.074
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: 7
=====================================
Write number: 473
Temperature: 1.157143
Total energy: -295.939735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.939735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.203716 (E_RNA)
where:
Base-Base interactions energy: -200.749
where: short stacking energy: -84.478
Base-Backbone interact. energy: -0.270
local terms energy: -95.184680
where:
bonds (distance) C4'-P energy: -16.867
bonds (distance) P-C4' energy: -19.277
flat angles C4'-P-C4' energy: -18.830
flat angles P-C4'-P energy: -13.427
tors. eta vs tors. theta energy: -26.784
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 473
Temperature: 1.221429
Total energy: -284.798955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.798955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.151132 (E_RNA)
where:
Base-Base interactions energy: -200.270
where: short stacking energy: -73.723
Base-Backbone interact. energy: 0.302
local terms energy: -85.183531
where:
bonds (distance) C4'-P energy: -15.125
bonds (distance) P-C4' energy: -17.889
flat angles C4'-P-C4' energy: -19.644
flat angles P-C4'-P energy: -13.992
tors. eta vs tors. theta energy: -18.533
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: 7, replica: 1
=====================================
Write number: 473
Temperature: 1.285714
Total energy: -294.202816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.202816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.393778 (E_RNA)
where:
Base-Base interactions energy: -213.777
where: short stacking energy: -86.714
Base-Backbone interact. energy: -0.424
local terms energy: -80.192739
where:
bonds (distance) C4'-P energy: -8.182
bonds (distance) P-C4' energy: -20.061
flat angles C4'-P-C4' energy: -16.899
flat angles P-C4'-P energy: -13.712
tors. eta vs tors. theta energy: -21.339
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: 8, replica: 8
=====================================
Write number: 473
Temperature: 1.350000
Total energy: -273.809529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.809529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.905174 (E_RNA)
where:
Base-Base interactions energy: -200.668
where: short stacking energy: -70.010
Base-Backbone interact. energy: -0.459
local terms energy: -72.777715
where:
bonds (distance) C4'-P energy: -13.857
bonds (distance) P-C4' energy: -14.029
flat angles C4'-P-C4' energy: -15.948
flat angles P-C4'-P energy: -10.125
tors. eta vs tors. theta energy: -18.818
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: 1, replica: 3
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -329.297607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.297607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.343879 (E_RNA)
where:
Base-Base interactions energy: -232.317
where: short stacking energy: -91.173
Base-Backbone interact. energy: 1.153
local terms energy: -98.179794
where:
bonds (distance) C4'-P energy: -16.022
bonds (distance) P-C4' energy: -20.596
flat angles C4'-P-C4' energy: -22.431
flat angles P-C4'-P energy: -16.136
tors. eta vs tors. theta energy: -22.994
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: 474
Temperature: 0.964286
Total energy: -313.281155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.281155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.416864 (E_RNA)
where:
Base-Base interactions energy: -215.044
where: short stacking energy: -82.179
Base-Backbone interact. energy: 0.043
local terms energy: -98.415167
where:
bonds (distance) C4'-P energy: -18.987
bonds (distance) P-C4' energy: -20.980
flat angles C4'-P-C4' energy: -18.338
flat angles P-C4'-P energy: -16.712
tors. eta vs tors. theta energy: -23.399
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: 6
=====================================
Write number: 474
Temperature: 1.028571
Total energy: -322.095947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.095947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.140577 (E_RNA)
where:
Base-Base interactions energy: -234.035
where: short stacking energy: -102.079
Base-Backbone interact. energy: -0.317
local terms energy: -87.788496
where:
bonds (distance) C4'-P energy: -15.270
bonds (distance) P-C4' energy: -20.191
flat angles C4'-P-C4' energy: -17.300
flat angles P-C4'-P energy: -12.464
tors. eta vs tors. theta energy: -22.562
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: 4, replica: 4
=====================================
Write number: 474
Temperature: 1.092857
Total energy: -309.999804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.999804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.641540 (E_RNA)
where:
Base-Base interactions energy: -221.268
where: short stacking energy: -80.897
Base-Backbone interact. energy: 0.891
local terms energy: -90.264423
where:
bonds (distance) C4'-P energy: -16.647
bonds (distance) P-C4' energy: -17.585
flat angles C4'-P-C4' energy: -21.886
flat angles P-C4'-P energy: -16.094
tors. eta vs tors. theta energy: -18.052
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 474
Temperature: 1.157143
Total energy: -298.820113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.820113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.938614 (E_RNA)
where:
Base-Base interactions energy: -225.077
where: short stacking energy: -83.444
Base-Backbone interact. energy: -0.370
local terms energy: -73.491403
where:
bonds (distance) C4'-P energy: -12.864
bonds (distance) P-C4' energy: -12.933
flat angles C4'-P-C4' energy: -15.683
flat angles P-C4'-P energy: -14.870
tors. eta vs tors. theta energy: -17.142
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: 7
=====================================
Write number: 474
Temperature: 1.221429
Total energy: -287.745692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.745692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.227879 (E_RNA)
where:
Base-Base interactions energy: -208.436
where: short stacking energy: -93.436
Base-Backbone interact. energy: -0.613
local terms energy: -79.178496
where:
bonds (distance) C4'-P energy: -14.367
bonds (distance) P-C4' energy: -12.115
flat angles C4'-P-C4' energy: -14.998
flat angles P-C4'-P energy: -10.289
tors. eta vs tors. theta energy: -27.410
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 474
Temperature: 1.285714
Total energy: -280.552698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.552698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.872755 (E_RNA)
where:
Base-Base interactions energy: -192.259
where: short stacking energy: -73.566
Base-Backbone interact. energy: -1.233
local terms energy: -87.380982
where:
bonds (distance) C4'-P energy: -15.206
bonds (distance) P-C4' energy: -22.676
flat angles C4'-P-C4' energy: -20.513
flat angles P-C4'-P energy: -8.630
tors. eta vs tors. theta energy: -20.356
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: 8, replica: 1
=====================================
Write number: 474
Temperature: 1.350000
Total energy: -271.453708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.453708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.511905 (E_RNA)
where:
Base-Base interactions energy: -191.979
where: short stacking energy: -74.270
Base-Backbone interact. energy: 0.752
local terms energy: -80.285279
where:
bonds (distance) C4'-P energy: -18.756
bonds (distance) P-C4' energy: -19.257
flat angles C4'-P-C4' energy: -14.182
flat angles P-C4'-P energy: -11.759
tors. eta vs tors. theta energy: -16.331
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: 3
=====================================
Write number: 475
Temperature: 0.900000
Total energy: -335.347999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.347999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.438536 (E_RNA)
where:
Base-Base interactions energy: -240.413
where: short stacking energy: -102.082
Base-Backbone interact. energy: -0.378
local terms energy: -94.647582
where:
bonds (distance) C4'-P energy: -19.451
bonds (distance) P-C4' energy: -15.433
flat angles C4'-P-C4' energy: -19.462
flat angles P-C4'-P energy: -13.118
tors. eta vs tors. theta energy: -27.185
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: 2
=====================================
Write number: 475
Temperature: 0.964286
Total energy: -324.186484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.186484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.249167 (E_RNA)
where:
Base-Base interactions energy: -232.241
where: short stacking energy: -94.920
Base-Backbone interact. energy: -1.476
local terms energy: -90.531256
where:
bonds (distance) C4'-P energy: -21.505
bonds (distance) P-C4' energy: -18.008
flat angles C4'-P-C4' energy: -15.335
flat angles P-C4'-P energy: -17.278
tors. eta vs tors. theta energy: -18.405
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: 6
=====================================
Write number: 475
Temperature: 1.028571
Total energy: -322.823470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.823470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.916119 (E_RNA)
where:
Base-Base interactions energy: -233.537
where: short stacking energy: -88.086
Base-Backbone interact. energy: -1.127
local terms energy: -88.251989
where:
bonds (distance) C4'-P energy: -16.495
bonds (distance) P-C4' energy: -19.590
flat angles C4'-P-C4' energy: -17.022
flat angles P-C4'-P energy: -11.931
tors. eta vs tors. theta energy: -23.215
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: 4
=====================================
Write number: 475
Temperature: 1.092857
Total energy: -320.756913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.756913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.848271 (E_RNA)
where:
Base-Base interactions energy: -230.608
where: short stacking energy: -88.160
Base-Backbone interact. energy: 0.344
local terms energy: -90.584020
where:
bonds (distance) C4'-P energy: -9.266
bonds (distance) P-C4' energy: -20.148
flat angles C4'-P-C4' energy: -20.554
flat angles P-C4'-P energy: -13.214
tors. eta vs tors. theta energy: -27.401
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: 5
=====================================
Write number: 475
Temperature: 1.157143
Total energy: -287.529984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.529984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.579983 (E_RNA)
where:
Base-Base interactions energy: -208.553
where: short stacking energy: -77.623
Base-Backbone interact. energy: 1.450
local terms energy: -80.477253
where:
bonds (distance) C4'-P energy: -13.853
bonds (distance) P-C4' energy: -14.815
flat angles C4'-P-C4' energy: -22.076
flat angles P-C4'-P energy: -11.598
tors. eta vs tors. theta energy: -18.136
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: 6, replica: 7
=====================================
Write number: 475
Temperature: 1.221429
Total energy: -297.329064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.329064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.577827 (E_RNA)
where:
Base-Base interactions energy: -206.746
where: short stacking energy: -84.552
Base-Backbone interact. energy: 1.153
local terms energy: -91.984702
where:
bonds (distance) C4'-P energy: -17.388
bonds (distance) P-C4' energy: -20.760
flat angles C4'-P-C4' energy: -13.482
flat angles P-C4'-P energy: -15.934
tors. eta vs tors. theta energy: -24.420
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: 8
=====================================
Write number: 475
Temperature: 1.285714
Total energy: -297.400464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.400464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.467717 (E_RNA)
where:
Base-Base interactions energy: -205.579
where: short stacking energy: -79.180
Base-Backbone interact. energy: -0.764
local terms energy: -91.125001
where:
bonds (distance) C4'-P energy: -18.327
bonds (distance) P-C4' energy: -18.560
flat angles C4'-P-C4' energy: -14.417
flat angles P-C4'-P energy: -16.091
tors. eta vs tors. theta energy: -23.729
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: 8, replica: 1
=====================================
Write number: 475
Temperature: 1.350000
Total energy: -272.613240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.613240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.781115 (E_RNA)
where:
Base-Base interactions energy: -199.626
where: short stacking energy: -72.963
Base-Backbone interact. energy: 0.952
local terms energy: -74.107120
where:
bonds (distance) C4'-P energy: -12.046
bonds (distance) P-C4' energy: -19.759
flat angles C4'-P-C4' energy: -17.487
flat angles P-C4'-P energy: -8.703
tors. eta vs tors. theta energy: -16.112
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: 1, replica: 3
=====================================
Write number: 476
Temperature: 0.900000
Total energy: -342.724886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.724886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.791321 (E_RNA)
where:
Base-Base interactions energy: -246.258
where: short stacking energy: -97.019
Base-Backbone interact. energy: -0.819
local terms energy: -95.715018
where:
bonds (distance) C4'-P energy: -17.097
bonds (distance) P-C4' energy: -20.121
flat angles C4'-P-C4' energy: -20.640
flat angles P-C4'-P energy: -14.208
tors. eta vs tors. theta energy: -23.650
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 476
Temperature: 0.964286
Total energy: -328.338388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.338388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.517719 (E_RNA)
where:
Base-Base interactions energy: -237.849
where: short stacking energy: -90.985
Base-Backbone interact. energy: -0.332
local terms energy: -90.336917
where:
bonds (distance) C4'-P energy: -15.326
bonds (distance) P-C4' energy: -16.384
flat angles C4'-P-C4' energy: -23.423
flat angles P-C4'-P energy: -11.894
tors. eta vs tors. theta energy: -23.310
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: 4
=====================================
Write number: 476
Temperature: 1.028571
Total energy: -328.539461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.539461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.558757 (E_RNA)
where:
Base-Base interactions energy: -236.916
where: short stacking energy: -91.916
Base-Backbone interact. energy: 1.368
local terms energy: -93.010970
where:
bonds (distance) C4'-P energy: -13.957
bonds (distance) P-C4' energy: -21.575
flat angles C4'-P-C4' energy: -19.448
flat angles P-C4'-P energy: -13.985
tors. eta vs tors. theta energy: -24.047
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: 4, replica: 6
=====================================
Write number: 476
Temperature: 1.092857
Total energy: -313.451156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.451156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.602830 (E_RNA)
where:
Base-Base interactions energy: -220.161
where: short stacking energy: -91.656
Base-Backbone interact. energy: -0.659
local terms energy: -92.782767
where:
bonds (distance) C4'-P energy: -19.081
bonds (distance) P-C4' energy: -22.134
flat angles C4'-P-C4' energy: -16.338
flat angles P-C4'-P energy: -8.911
tors. eta vs tors. theta energy: -26.319
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: 476
Temperature: 1.157143
Total energy: -302.313223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.313223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.351681 (E_RNA)
where:
Base-Base interactions energy: -209.271
where: short stacking energy: -80.115
Base-Backbone interact. energy: -0.428
local terms energy: -92.652293
where:
bonds (distance) C4'-P energy: -16.905
bonds (distance) P-C4' energy: -16.169
flat angles C4'-P-C4' energy: -22.886
flat angles P-C4'-P energy: -13.783
tors. eta vs tors. theta energy: -22.909
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: 5
=====================================
Write number: 476
Temperature: 1.221429
Total energy: -272.307492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.307492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.610993 (E_RNA)
where:
Base-Base interactions energy: -192.604
where: short stacking energy: -71.947
Base-Backbone interact. energy: -0.560
local terms energy: -79.447211
where:
bonds (distance) C4'-P energy: -16.454
bonds (distance) P-C4' energy: -14.495
flat angles C4'-P-C4' energy: -17.561
flat angles P-C4'-P energy: -14.373
tors. eta vs tors. theta energy: -16.564
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: 7, replica: 8
=====================================
Write number: 476
Temperature: 1.285714
Total energy: -286.879120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.879120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.941765 (E_RNA)
where:
Base-Base interactions energy: -196.692
where: short stacking energy: -71.662
Base-Backbone interact. energy: -0.335
local terms energy: -89.914768
where:
bonds (distance) C4'-P energy: -16.773
bonds (distance) P-C4' energy: -20.919
flat angles C4'-P-C4' energy: -20.215
flat angles P-C4'-P energy: -12.443
tors. eta vs tors. theta energy: -19.565
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: 8, replica: 1
=====================================
Write number: 476
Temperature: 1.350000
Total energy: -271.327825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.327825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.759121 (E_RNA)
where:
Base-Base interactions energy: -197.765
where: short stacking energy: -67.642
Base-Backbone interact. energy: 2.625
local terms energy: -76.618745
where:
bonds (distance) C4'-P energy: -9.655
bonds (distance) P-C4' energy: -14.761
flat angles C4'-P-C4' energy: -23.504
flat angles P-C4'-P energy: -7.995
tors. eta vs tors. theta energy: -20.705
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 477
Temperature: 0.900000
Total energy: -335.082372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.082372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.365300 (E_RNA)
where:
Base-Base interactions energy: -245.340
where: short stacking energy: -85.272
Base-Backbone interact. energy: 0.086
local terms energy: -90.111222
where:
bonds (distance) C4'-P energy: -17.700
bonds (distance) P-C4' energy: -13.656
flat angles C4'-P-C4' energy: -20.370
flat angles P-C4'-P energy: -12.759
tors. eta vs tors. theta energy: -25.625
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 477
Temperature: 0.964286
Total energy: -329.556040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.556040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.677851 (E_RNA)
where:
Base-Base interactions energy: -231.654
where: short stacking energy: -94.884
Base-Backbone interact. energy: 0.471
local terms energy: -98.494974
where:
bonds (distance) C4'-P energy: -16.722
bonds (distance) P-C4' energy: -18.984
flat angles C4'-P-C4' energy: -20.320
flat angles P-C4'-P energy: -16.963
tors. eta vs tors. theta energy: -25.505
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: 4
=====================================
Write number: 477
Temperature: 1.028571
Total energy: -322.683840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.683840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.874692 (E_RNA)
where:
Base-Base interactions energy: -240.353
where: short stacking energy: -88.784
Base-Backbone interact. energy: -0.516
local terms energy: -82.005962
where:
bonds (distance) C4'-P energy: -13.138
bonds (distance) P-C4' energy: -14.939
flat angles C4'-P-C4' energy: -19.904
flat angles P-C4'-P energy: -11.370
tors. eta vs tors. theta energy: -22.654
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 477
Temperature: 1.092857
Total energy: -315.055227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.055227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.578972 (E_RNA)
where:
Base-Base interactions energy: -217.711
where: short stacking energy: -89.120
Base-Backbone interact. energy: -0.446
local terms energy: -97.422483
where:
bonds (distance) C4'-P energy: -19.400
bonds (distance) P-C4' energy: -17.215
flat angles C4'-P-C4' energy: -19.268
flat angles P-C4'-P energy: -15.703
tors. eta vs tors. theta energy: -25.836
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 477
Temperature: 1.157143
Total energy: -296.275498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.275498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.548158 (E_RNA)
where:
Base-Base interactions energy: -206.389
where: short stacking energy: -84.701
Base-Backbone interact. energy: -0.240
local terms energy: -89.918643
where:
bonds (distance) C4'-P energy: -18.158
bonds (distance) P-C4' energy: -16.301
flat angles C4'-P-C4' energy: -20.689
flat angles P-C4'-P energy: -13.274
tors. eta vs tors. theta energy: -21.497
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: 8
=====================================
Write number: 477
Temperature: 1.221429
Total energy: -288.922220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.922220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.990909 (E_RNA)
where:
Base-Base interactions energy: -210.728
where: short stacking energy: -77.444
Base-Backbone interact. energy: -1.734
local terms energy: -76.529231
where:
bonds (distance) C4'-P energy: -15.240
bonds (distance) P-C4' energy: -14.161
flat angles C4'-P-C4' energy: -19.468
flat angles P-C4'-P energy: -11.250
tors. eta vs tors. theta energy: -16.410
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: 5
=====================================
Write number: 477
Temperature: 1.285714
Total energy: -277.259648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.259648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.317094 (E_RNA)
where:
Base-Base interactions energy: -200.175
where: short stacking energy: -73.470
Base-Backbone interact. energy: -0.337
local terms energy: -76.805012
where:
bonds (distance) C4'-P energy: -15.405
bonds (distance) P-C4' energy: -9.685
flat angles C4'-P-C4' energy: -21.222
flat angles P-C4'-P energy: -15.046
tors. eta vs tors. theta energy: -15.447
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: 1
=====================================
Write number: 477
Temperature: 1.350000
Total energy: -279.355418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.355418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.073343 (E_RNA)
where:
Base-Base interactions energy: -190.961
where: short stacking energy: -74.211
Base-Backbone interact. energy: -0.572
local terms energy: -88.540072
where:
bonds (distance) C4'-P energy: -19.373
bonds (distance) P-C4' energy: -18.710
flat angles C4'-P-C4' energy: -15.912
flat angles P-C4'-P energy: -16.712
tors. eta vs tors. theta energy: -17.832
Dist. restrs. and SS energy: 0.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 478
Temperature: 0.900000
Total energy: -330.203383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.203383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.926342 (E_RNA)
where:
Base-Base interactions energy: -233.986
where: short stacking energy: -91.359
Base-Backbone interact. energy: -0.323
local terms energy: -96.617118
where:
bonds (distance) C4'-P energy: -17.800
bonds (distance) P-C4' energy: -17.956
flat angles C4'-P-C4' energy: -20.622
flat angles P-C4'-P energy: -15.135
tors. eta vs tors. theta energy: -25.104
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: 2, replica: 3
=====================================
Write number: 478
Temperature: 0.964286
Total energy: -321.752507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.752507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.777820 (E_RNA)
where:
Base-Base interactions energy: -219.083
where: short stacking energy: -82.648
Base-Backbone interact. energy: -1.094
local terms energy: -101.600525
where:
bonds (distance) C4'-P energy: -19.623
bonds (distance) P-C4' energy: -21.672
flat angles C4'-P-C4' energy: -22.800
flat angles P-C4'-P energy: -17.858
tors. eta vs tors. theta energy: -19.648
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: 6
=====================================
Write number: 478
Temperature: 1.028571
Total energy: -329.451413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.451413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.880134 (E_RNA)
where:
Base-Base interactions energy: -229.654
where: short stacking energy: -90.054
Base-Backbone interact. energy: -0.726
local terms energy: -99.500293
where:
bonds (distance) C4'-P energy: -20.469
bonds (distance) P-C4' energy: -18.844
flat angles C4'-P-C4' energy: -21.428
flat angles P-C4'-P energy: -16.637
tors. eta vs tors. theta energy: -22.122
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 478
Temperature: 1.092857
Total energy: -320.296547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.296547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.429304 (E_RNA)
where:
Base-Base interactions energy: -233.336
where: short stacking energy: -90.977
Base-Backbone interact. energy: 2.950
local terms energy: -90.043530
where:
bonds (distance) C4'-P energy: -18.796
bonds (distance) P-C4' energy: -15.430
flat angles C4'-P-C4' energy: -21.254
flat angles P-C4'-P energy: -12.067
tors. eta vs tors. theta energy: -22.496
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: 8
=====================================
Write number: 478
Temperature: 1.157143
Total energy: -298.083364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.083364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.085490 (E_RNA)
where:
Base-Base interactions energy: -198.717
where: short stacking energy: -72.991
Base-Backbone interact. energy: -1.390
local terms energy: -97.978680
where:
bonds (distance) C4'-P energy: -19.732
bonds (distance) P-C4' energy: -22.271
flat angles C4'-P-C4' energy: -19.957
flat angles P-C4'-P energy: -13.539
tors. eta vs tors. theta energy: -22.480
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: 7
=====================================
Write number: 478
Temperature: 1.221429
Total energy: -276.924308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.924308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.346478 (E_RNA)
where:
Base-Base interactions energy: -204.603
where: short stacking energy: -77.164
Base-Backbone interact. energy: -0.125
local terms energy: -72.618955
where:
bonds (distance) C4'-P energy: -16.912
bonds (distance) P-C4' energy: -15.493
flat angles C4'-P-C4' energy: -9.310
flat angles P-C4'-P energy: -7.805
tors. eta vs tors. theta energy: -23.098
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 478
Temperature: 1.285714
Total energy: -303.659044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.659044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.929060 (E_RNA)
where:
Base-Base interactions energy: -211.028
where: short stacking energy: -77.443
Base-Backbone interact. energy: -0.654
local terms energy: -92.247054
where:
bonds (distance) C4'-P energy: -15.154
bonds (distance) P-C4' energy: -21.146
flat angles C4'-P-C4' energy: -19.577
flat angles P-C4'-P energy: -12.350
tors. eta vs tors. theta energy: -24.021
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: 5
=====================================
Write number: 478
Temperature: 1.350000
Total energy: -258.646750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.646750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.761300 (E_RNA)
where:
Base-Base interactions energy: -172.326
where: short stacking energy: -57.284
Base-Backbone interact. energy: -0.975
local terms energy: -85.460645
where:
bonds (distance) C4'-P energy: -21.187
bonds (distance) P-C4' energy: -17.692
flat angles C4'-P-C4' energy: -20.480
flat angles P-C4'-P energy: -10.787
tors. eta vs tors. theta energy: -15.314
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: 1, replica: 2
=====================================
Write number: 479
Temperature: 0.900000
Total energy: -334.309910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.309910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.325016 (E_RNA)
where:
Base-Base interactions energy: -242.411
where: short stacking energy: -97.007
Base-Backbone interact. energy: -0.738
local terms energy: -91.175357
where:
bonds (distance) C4'-P energy: -16.896
bonds (distance) P-C4' energy: -20.765
flat angles C4'-P-C4' energy: -17.453
flat angles P-C4'-P energy: -12.999
tors. eta vs tors. theta energy: -23.063
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: 2, replica: 6
=====================================
Write number: 479
Temperature: 0.964286
Total energy: -323.881546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.881546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.911365 (E_RNA)
where:
Base-Base interactions energy: -228.761
where: short stacking energy: -89.188
Base-Backbone interact. energy: -0.756
local terms energy: -94.394393
where:
bonds (distance) C4'-P energy: -16.056
bonds (distance) P-C4' energy: -15.787
flat angles C4'-P-C4' energy: -19.286
flat angles P-C4'-P energy: -18.246
tors. eta vs tors. theta energy: -25.019
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: 3
=====================================
Write number: 479
Temperature: 1.028571
Total energy: -323.682156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.682156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.926378 (E_RNA)
where:
Base-Base interactions energy: -221.124
where: short stacking energy: -92.856
Base-Backbone interact. energy: -1.175
local terms energy: -101.626553
where:
bonds (distance) C4'-P energy: -20.398
bonds (distance) P-C4' energy: -20.582
flat angles C4'-P-C4' energy: -23.497
flat angles P-C4'-P energy: -13.756
tors. eta vs tors. theta energy: -23.394
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 479
Temperature: 1.092857
Total energy: -292.160829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.160829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.220566 (E_RNA)
where:
Base-Base interactions energy: -216.172
where: short stacking energy: -80.213
Base-Backbone interact. energy: 1.073
local terms energy: -77.121188
where:
bonds (distance) C4'-P energy: -14.283
bonds (distance) P-C4' energy: -14.440
flat angles C4'-P-C4' energy: -17.018
flat angles P-C4'-P energy: -10.910
tors. eta vs tors. theta energy: -20.470
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: 479
Temperature: 1.157143
Total energy: -337.751295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.751295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.751295 (E_RNA)
where:
Base-Base interactions energy: -238.741
where: short stacking energy: -89.718
Base-Backbone interact. energy: -1.013
local terms energy: -97.997159
where:
bonds (distance) C4'-P energy: -18.787
bonds (distance) P-C4' energy: -22.949
flat angles C4'-P-C4' energy: -19.146
flat angles P-C4'-P energy: -13.282
tors. eta vs tors. theta energy: -23.833
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: 1
=====================================
Write number: 479
Temperature: 1.221429
Total energy: -314.320761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.320761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.380038 (E_RNA)
where:
Base-Base interactions energy: -226.833
where: short stacking energy: -82.969
Base-Backbone interact. energy: -0.153
local terms energy: -87.394029
where:
bonds (distance) C4'-P energy: -12.486
bonds (distance) P-C4' energy: -20.918
flat angles C4'-P-C4' energy: -19.057
flat angles P-C4'-P energy: -10.675
tors. eta vs tors. theta energy: -24.259
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: 7
=====================================
Write number: 479
Temperature: 1.285714
Total energy: -291.457177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.457177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.550598 (E_RNA)
where:
Base-Base interactions energy: -213.963
where: short stacking energy: -75.462
Base-Backbone interact. energy: -0.541
local terms energy: -77.046010
where:
bonds (distance) C4'-P energy: -16.636
bonds (distance) P-C4' energy: -18.680
flat angles C4'-P-C4' energy: -14.925
flat angles P-C4'-P energy: -7.009
tors. eta vs tors. theta energy: -19.797
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: 8, replica: 5
=====================================
Write number: 479
Temperature: 1.350000
Total energy: -262.695059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.695059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.778337 (E_RNA)
where:
Base-Base interactions energy: -198.184
where: short stacking energy: -65.136
Base-Backbone interact. energy: 1.945
local terms energy: -66.538716
where:
bonds (distance) C4'-P energy: -11.271
bonds (distance) P-C4' energy: -18.093
flat angles C4'-P-C4' energy: -8.925
flat angles P-C4'-P energy: -11.267
tors. eta vs tors. theta energy: -16.983
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: 1, replica: 2
=====================================
Write number: 480
Temperature: 0.900000
Total energy: -336.519583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.519583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.658385 (E_RNA)
where:
Base-Base interactions energy: -244.482
where: short stacking energy: -100.663
Base-Backbone interact. energy: -0.406
local terms energy: -91.770814
where:
bonds (distance) C4'-P energy: -10.909
bonds (distance) P-C4' energy: -20.556
flat angles C4'-P-C4' energy: -19.890
flat angles P-C4'-P energy: -13.394
tors. eta vs tors. theta energy: -27.022
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: 480
Temperature: 0.964286
Total energy: -321.884087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.884087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.905810 (E_RNA)
where:
Base-Base interactions energy: -221.237
where: short stacking energy: -96.038
Base-Backbone interact. energy: -1.306
local terms energy: -99.362779
where:
bonds (distance) C4'-P energy: -20.272
bonds (distance) P-C4' energy: -17.583
flat angles C4'-P-C4' energy: -20.078
flat angles P-C4'-P energy: -16.511
tors. eta vs tors. theta energy: -24.919
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: 3
=====================================
Write number: 480
Temperature: 1.028571
Total energy: -317.712974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.712974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.875629 (E_RNA)
where:
Base-Base interactions energy: -223.178
where: short stacking energy: -90.895
Base-Backbone interact. energy: -0.556
local terms energy: -94.142202
where:
bonds (distance) C4'-P energy: -18.184
bonds (distance) P-C4' energy: -20.669
flat angles C4'-P-C4' energy: -19.216
flat angles P-C4'-P energy: -12.174
tors. eta vs tors. theta energy: -23.899
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: 8
=====================================
Write number: 480
Temperature: 1.092857
Total energy: -298.768435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.768435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.833122 (E_RNA)
where:
Base-Base interactions energy: -213.584
where: short stacking energy: -75.352
Base-Backbone interact. energy: -1.452
local terms energy: -83.796816
where:
bonds (distance) C4'-P energy: -19.077
bonds (distance) P-C4' energy: -15.120
flat angles C4'-P-C4' energy: -16.555
flat angles P-C4'-P energy: -14.546
tors. eta vs tors. theta energy: -18.498
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 480
Temperature: 1.157143
Total energy: -302.076616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.076616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.080562 (E_RNA)
where:
Base-Base interactions energy: -215.453
where: short stacking energy: -75.627
Base-Backbone interact. energy: -0.383
local terms energy: -86.244484
where:
bonds (distance) C4'-P energy: -19.477
bonds (distance) P-C4' energy: -14.186
flat angles C4'-P-C4' energy: -18.782
flat angles P-C4'-P energy: -9.916
tors. eta vs tors. theta energy: -23.884
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: 4
=====================================
Write number: 480
Temperature: 1.221429
Total energy: -317.006403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.006403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.076147 (E_RNA)
where:
Base-Base interactions energy: -237.605
where: short stacking energy: -87.879
Base-Backbone interact. energy: 1.803
local terms energy: -81.274561
where:
bonds (distance) C4'-P energy: -11.188
bonds (distance) P-C4' energy: -14.109
flat angles C4'-P-C4' energy: -19.030
flat angles P-C4'-P energy: -12.594
tors. eta vs tors. theta energy: -24.353
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: 5
=====================================
Write number: 480
Temperature: 1.285714
Total energy: -262.833175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.833175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.971080 (E_RNA)
where:
Base-Base interactions energy: -195.581
where: short stacking energy: -75.435
Base-Backbone interact. energy: -0.070
local terms energy: -67.320331
where:
bonds (distance) C4'-P energy: -16.283
bonds (distance) P-C4' energy: -12.451
flat angles C4'-P-C4' energy: -12.401
flat angles P-C4'-P energy: -10.878
tors. eta vs tors. theta energy: -15.307
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: 8, replica: 7
=====================================
Write number: 480
Temperature: 1.350000
Total energy: -290.038187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.038187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.284811 (E_RNA)
where:
Base-Base interactions energy: -212.732
where: short stacking energy: -85.237
Base-Backbone interact. energy: -0.400
local terms energy: -77.152359
where:
bonds (distance) C4'-P energy: -9.518
bonds (distance) P-C4' energy: -19.027
flat angles C4'-P-C4' energy: -14.116
flat angles P-C4'-P energy: -9.912
tors. eta vs tors. theta energy: -24.580
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: 1, replica: 2
=====================================
Write number: 481
Temperature: 0.900000
Total energy: -324.811744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.811744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.855400 (E_RNA)
where:
Base-Base interactions energy: -229.120
where: short stacking energy: -95.967
Base-Backbone interact. energy: -0.487
local terms energy: -95.248324
where:
bonds (distance) C4'-P energy: -17.861
bonds (distance) P-C4' energy: -19.800
flat angles C4'-P-C4' energy: -18.350
flat angles P-C4'-P energy: -12.583
tors. eta vs tors. theta energy: -26.653
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: 3
=====================================
Write number: 481
Temperature: 0.964286
Total energy: -325.621212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.621212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.621212 (E_RNA)
where:
Base-Base interactions energy: -231.263
where: short stacking energy: -90.683
Base-Backbone interact. energy: -0.248
local terms energy: -94.109584
where:
bonds (distance) C4'-P energy: -16.734
bonds (distance) P-C4' energy: -20.932
flat angles C4'-P-C4' energy: -20.723
flat angles P-C4'-P energy: -14.491
tors. eta vs tors. theta energy: -21.230
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: 481
Temperature: 1.028571
Total energy: -314.303686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.303686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.547278 (E_RNA)
where:
Base-Base interactions energy: -227.060
where: short stacking energy: -82.526
Base-Backbone interact. energy: 0.198
local terms energy: -87.684902
where:
bonds (distance) C4'-P energy: -17.459
bonds (distance) P-C4' energy: -17.567
flat angles C4'-P-C4' energy: -20.246
flat angles P-C4'-P energy: -11.417
tors. eta vs tors. theta energy: -20.997
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 481
Temperature: 1.092857
Total energy: -304.570316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.570316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.966412 (E_RNA)
where:
Base-Base interactions energy: -213.021
where: short stacking energy: -78.005
Base-Backbone interact. energy: -0.403
local terms energy: -91.542011
where:
bonds (distance) C4'-P energy: -18.449
bonds (distance) P-C4' energy: -17.210
flat angles C4'-P-C4' energy: -18.288
flat angles P-C4'-P energy: -15.367
tors. eta vs tors. theta energy: -22.228
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 481
Temperature: 1.157143
Total energy: -308.365771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.365771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.434952 (E_RNA)
where:
Base-Base interactions energy: -229.263
where: short stacking energy: -86.875
Base-Backbone interact. energy: -1.414
local terms energy: -77.757359
where:
bonds (distance) C4'-P energy: -13.016
bonds (distance) P-C4' energy: -17.542
flat angles C4'-P-C4' energy: -20.183
flat angles P-C4'-P energy: -8.124
tors. eta vs tors. theta energy: -18.893
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: 4
=====================================
Write number: 481
Temperature: 1.221429
Total energy: -317.180820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.180820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.426893 (E_RNA)
where:
Base-Base interactions energy: -230.399
where: short stacking energy: -90.866
Base-Backbone interact. energy: 0.567
local terms energy: -87.594352
where:
bonds (distance) C4'-P energy: -12.992
bonds (distance) P-C4' energy: -16.231
flat angles C4'-P-C4' energy: -18.895
flat angles P-C4'-P energy: -14.819
tors. eta vs tors. theta energy: -24.658
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: 5
=====================================
Write number: 481
Temperature: 1.285714
Total energy: -266.978361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.978361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.458569 (E_RNA)
where:
Base-Base interactions energy: -186.531
where: short stacking energy: -68.883
Base-Backbone interact. energy: -1.672
local terms energy: -79.255739
where:
bonds (distance) C4'-P energy: -13.601
bonds (distance) P-C4' energy: -19.632
flat angles C4'-P-C4' energy: -19.069
flat angles P-C4'-P energy: -10.274
tors. eta vs tors. theta energy: -16.679
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 481
Temperature: 1.350000
Total energy: -274.618715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.618715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.705852 (E_RNA)
where:
Base-Base interactions energy: -193.737
where: short stacking energy: -66.150
Base-Backbone interact. energy: 3.219
local terms energy: -84.187873
where:
bonds (distance) C4'-P energy: -18.081
bonds (distance) P-C4' energy: -18.887
flat angles C4'-P-C4' energy: -15.484
flat angles P-C4'-P energy: -11.994
tors. eta vs tors. theta energy: -19.741
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: 1, replica: 3
=====================================
Write number: 482
Temperature: 0.900000
Total energy: -334.161201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.161201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.197206 (E_RNA)
where:
Base-Base interactions energy: -238.031
where: short stacking energy: -94.650
Base-Backbone interact. energy: -0.626
local terms energy: -95.540719
where:
bonds (distance) C4'-P energy: -17.100
bonds (distance) P-C4' energy: -20.358
flat angles C4'-P-C4' energy: -19.119
flat angles P-C4'-P energy: -15.342
tors. eta vs tors. theta energy: -23.622
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: 2
=====================================
Write number: 482
Temperature: 0.964286
Total energy: -323.906336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.906336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.065924 (E_RNA)
where:
Base-Base interactions energy: -232.999
where: short stacking energy: -88.743
Base-Backbone interact. energy: -0.556
local terms energy: -90.511078
where:
bonds (distance) C4'-P energy: -18.625
bonds (distance) P-C4' energy: -19.560
flat angles C4'-P-C4' energy: -18.636
flat angles P-C4'-P energy: -11.865
tors. eta vs tors. theta energy: -21.825
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: 8
=====================================
Write number: 482
Temperature: 1.028571
Total energy: -305.004230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.004230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.072997 (E_RNA)
where:
Base-Base interactions energy: -220.620
where: short stacking energy: -77.346
Base-Backbone interact. energy: -1.104
local terms energy: -83.348668
where:
bonds (distance) C4'-P energy: -13.902
bonds (distance) P-C4' energy: -18.851
flat angles C4'-P-C4' energy: -18.625
flat angles P-C4'-P energy: -14.446
tors. eta vs tors. theta energy: -17.525
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: 6
=====================================
Write number: 482
Temperature: 1.092857
Total energy: -319.263566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.263566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.472642 (E_RNA)
where:
Base-Base interactions energy: -231.071
where: short stacking energy: -92.556
Base-Backbone interact. energy: 0.359
local terms energy: -88.760353
where:
bonds (distance) C4'-P energy: -15.273
bonds (distance) P-C4' energy: -17.698
flat angles C4'-P-C4' energy: -21.141
flat angles P-C4'-P energy: -10.856
tors. eta vs tors. theta energy: -23.792
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 482
Temperature: 1.157143
Total energy: -310.649484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.649484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.679084 (E_RNA)
where:
Base-Base interactions energy: -227.325
where: short stacking energy: -91.565
Base-Backbone interact. energy: -0.168
local terms energy: -83.186069
where:
bonds (distance) C4'-P energy: -15.775
bonds (distance) P-C4' energy: -11.996
flat angles C4'-P-C4' energy: -20.992
flat angles P-C4'-P energy: -7.771
tors. eta vs tors. theta energy: -26.652
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: 6, replica: 1
=====================================
Write number: 482
Temperature: 1.221429
Total energy: -304.371248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.371248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.628086 (E_RNA)
where:
Base-Base interactions energy: -222.101
where: short stacking energy: -82.768
Base-Backbone interact. energy: -0.882
local terms energy: -81.644811
where:
bonds (distance) C4'-P energy: -13.941
bonds (distance) P-C4' energy: -22.320
flat angles C4'-P-C4' energy: -15.363
flat angles P-C4'-P energy: -14.356
tors. eta vs tors. theta energy: -15.664
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: 7, replica: 7
=====================================
Write number: 482
Temperature: 1.285714
Total energy: -293.814431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.814431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.864409 (E_RNA)
where:
Base-Base interactions energy: -211.924
where: short stacking energy: -79.194
Base-Backbone interact. energy: -1.587
local terms energy: -80.353513
where:
bonds (distance) C4'-P energy: -13.179
bonds (distance) P-C4' energy: -19.083
flat angles C4'-P-C4' energy: -17.557
flat angles P-C4'-P energy: -12.670
tors. eta vs tors. theta energy: -17.864
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: 8, replica: 5
=====================================
Write number: 482
Temperature: 1.350000
Total energy: -253.141705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.141705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.375194 (E_RNA)
where:
Base-Base interactions energy: -178.850
where: short stacking energy: -68.438
Base-Backbone interact. energy: -0.517
local terms energy: -74.008481
where:
bonds (distance) C4'-P energy: -11.440
bonds (distance) P-C4' energy: -18.265
flat angles C4'-P-C4' energy: -15.497
flat angles P-C4'-P energy: -12.783
tors. eta vs tors. theta energy: -16.022
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: 1, replica: 3
=====================================
Write number: 483
Temperature: 0.900000
Total energy: -338.837529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.837529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.078918 (E_RNA)
where:
Base-Base interactions energy: -236.137
where: short stacking energy: -88.092
Base-Backbone interact. energy: -0.679
local terms energy: -102.262812
where:
bonds (distance) C4'-P energy: -18.797
bonds (distance) P-C4' energy: -23.057
flat angles C4'-P-C4' energy: -20.432
flat angles P-C4'-P energy: -15.701
tors. eta vs tors. theta energy: -24.276
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: 2, replica: 8
=====================================
Write number: 483
Temperature: 0.964286
Total energy: -319.515652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.515652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.659235 (E_RNA)
where:
Base-Base interactions energy: -224.106
where: short stacking energy: -91.854
Base-Backbone interact. energy: -0.149
local terms energy: -95.403855
where:
bonds (distance) C4'-P energy: -13.671
bonds (distance) P-C4' energy: -18.175
flat angles C4'-P-C4' energy: -22.317
flat angles P-C4'-P energy: -14.930
tors. eta vs tors. theta energy: -26.311
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 483
Temperature: 1.028571
Total energy: -308.753838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.753838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.878998 (E_RNA)
where:
Base-Base interactions energy: -216.719
where: short stacking energy: -81.701
Base-Backbone interact. energy: -1.486
local terms energy: -90.674382
where:
bonds (distance) C4'-P energy: -18.156
bonds (distance) P-C4' energy: -13.640
flat angles C4'-P-C4' energy: -19.974
flat angles P-C4'-P energy: -15.704
tors. eta vs tors. theta energy: -23.200
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: 4
=====================================
Write number: 483
Temperature: 1.092857
Total energy: -321.910257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.910257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.117502 (E_RNA)
where:
Base-Base interactions energy: -232.363
where: short stacking energy: -90.456
Base-Backbone interact. energy: -0.170
local terms energy: -89.584739
where:
bonds (distance) C4'-P energy: -15.892
bonds (distance) P-C4' energy: -14.567
flat angles C4'-P-C4' energy: -17.953
flat angles P-C4'-P energy: -15.901
tors. eta vs tors. theta energy: -25.272
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: 6
=====================================
Write number: 483
Temperature: 1.157143
Total energy: -312.020722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.020722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.239026 (E_RNA)
where:
Base-Base interactions energy: -220.196
where: short stacking energy: -96.511
Base-Backbone interact. energy: 1.086
local terms energy: -93.129477
where:
bonds (distance) C4'-P energy: -19.161
bonds (distance) P-C4' energy: -21.693
flat angles C4'-P-C4' energy: -15.531
flat angles P-C4'-P energy: -11.657
tors. eta vs tors. theta energy: -25.087
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: 7
=====================================
Write number: 483
Temperature: 1.221429
Total energy: -289.411337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.411337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.460099 (E_RNA)
where:
Base-Base interactions energy: -206.019
where: short stacking energy: -75.110
Base-Backbone interact. energy: -0.675
local terms energy: -82.766369
where:
bonds (distance) C4'-P energy: -19.716
bonds (distance) P-C4' energy: -20.378
flat angles C4'-P-C4' energy: -17.491
flat angles P-C4'-P energy: -9.900
tors. eta vs tors. theta energy: -15.281
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: 483
Temperature: 1.285714
Total energy: -286.275267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.275267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.327429 (E_RNA)
where:
Base-Base interactions energy: -207.436
where: short stacking energy: -77.069
Base-Backbone interact. energy: -0.691
local terms energy: -78.200718
where:
bonds (distance) C4'-P energy: -13.816
bonds (distance) P-C4' energy: -14.642
flat angles C4'-P-C4' energy: -19.967
flat angles P-C4'-P energy: -14.143
tors. eta vs tors. theta energy: -15.632
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: 8, replica: 5
=====================================
Write number: 483
Temperature: 1.350000
Total energy: -253.556940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.556940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.856365 (E_RNA)
where:
Base-Base interactions energy: -180.843
where: short stacking energy: -71.181
Base-Backbone interact. energy: -0.374
local terms energy: -72.639827
where:
bonds (distance) C4'-P energy: -10.860
bonds (distance) P-C4' energy: -20.904
flat angles C4'-P-C4' energy: -17.131
flat angles P-C4'-P energy: -11.601
tors. eta vs tors. theta energy: -12.145
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: 1, replica: 8
=====================================
Write number: 484
Temperature: 0.900000
Total energy: -330.876046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.876046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.932602 (E_RNA)
where:
Base-Base interactions energy: -227.495
where: short stacking energy: -91.477
Base-Backbone interact. energy: -0.708
local terms energy: -102.729415
where:
bonds (distance) C4'-P energy: -22.261
bonds (distance) P-C4' energy: -20.136
flat angles C4'-P-C4' energy: -20.680
flat angles P-C4'-P energy: -15.193
tors. eta vs tors. theta energy: -24.459
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: 3
=====================================
Write number: 484
Temperature: 0.964286
Total energy: -319.399318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.399318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.423582 (E_RNA)
where:
Base-Base interactions energy: -230.445
where: short stacking energy: -87.354
Base-Backbone interact. energy: -0.486
local terms energy: -88.491921
where:
bonds (distance) C4'-P energy: -15.219
bonds (distance) P-C4' energy: -20.769
flat angles C4'-P-C4' energy: -20.281
flat angles P-C4'-P energy: -12.600
tors. eta vs tors. theta energy: -19.623
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: 4
=====================================
Write number: 484
Temperature: 1.028571
Total energy: -320.668724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.668724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.759786 (E_RNA)
where:
Base-Base interactions energy: -222.508
where: short stacking energy: -86.200
Base-Backbone interact. energy: -0.220
local terms energy: -98.031960
where:
bonds (distance) C4'-P energy: -16.918
bonds (distance) P-C4' energy: -21.407
flat angles C4'-P-C4' energy: -21.886
flat angles P-C4'-P energy: -13.396
tors. eta vs tors. theta energy: -24.425
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: 4, replica: 2
=====================================
Write number: 484
Temperature: 1.092857
Total energy: -306.816374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.816374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.816374 (E_RNA)
where:
Base-Base interactions energy: -230.117
where: short stacking energy: -87.231
Base-Backbone interact. energy: -0.576
local terms energy: -76.123115
where:
bonds (distance) C4'-P energy: -16.914
bonds (distance) P-C4' energy: -14.010
flat angles C4'-P-C4' energy: -17.016
flat angles P-C4'-P energy: -7.182
tors. eta vs tors. theta energy: -21.002
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: 484
Temperature: 1.157143
Total energy: -298.151277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.151277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.355864 (E_RNA)
where:
Base-Base interactions energy: -211.156
where: short stacking energy: -89.532
Base-Backbone interact. energy: -0.602
local terms energy: -86.598096
where:
bonds (distance) C4'-P energy: -15.771
bonds (distance) P-C4' energy: -16.101
flat angles C4'-P-C4' energy: -19.716
flat angles P-C4'-P energy: -11.170
tors. eta vs tors. theta energy: -23.841
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: 7
=====================================
Write number: 484
Temperature: 1.221429
Total energy: -279.946341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.946341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.062378 (E_RNA)
where:
Base-Base interactions energy: -197.612
where: short stacking energy: -73.747
Base-Backbone interact. energy: -0.518
local terms energy: -81.932314
where:
bonds (distance) C4'-P energy: -19.541
bonds (distance) P-C4' energy: -13.404
flat angles C4'-P-C4' energy: -21.031
flat angles P-C4'-P energy: -10.980
tors. eta vs tors. theta energy: -16.977
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: 7, replica: 1
=====================================
Write number: 484
Temperature: 1.285714
Total energy: -302.472137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.472137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.873359 (E_RNA)
where:
Base-Base interactions energy: -214.510
where: short stacking energy: -86.070
Base-Backbone interact. energy: -0.936
local terms energy: -87.426475
where:
bonds (distance) C4'-P energy: -14.584
bonds (distance) P-C4' energy: -18.935
flat angles C4'-P-C4' energy: -18.456
flat angles P-C4'-P energy: -10.600
tors. eta vs tors. theta energy: -24.852
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 484
Temperature: 1.350000
Total energy: -266.577421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.577421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.977233 (E_RNA)
where:
Base-Base interactions energy: -196.119
where: short stacking energy: -76.179
Base-Backbone interact. energy: -0.487
local terms energy: -70.370668
where:
bonds (distance) C4'-P energy: -18.714
bonds (distance) P-C4' energy: -11.344
flat angles C4'-P-C4' energy: -16.871
flat angles P-C4'-P energy: -6.644
tors. eta vs tors. theta energy: -16.798
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: 8
=====================================
Write number: 485
Temperature: 0.900000
Total energy: -337.189859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.189859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.275018 (E_RNA)
where:
Base-Base interactions energy: -243.134
where: short stacking energy: -98.079
Base-Backbone interact. energy: -0.793
local terms energy: -93.348294
where:
bonds (distance) C4'-P energy: -13.612
bonds (distance) P-C4' energy: -20.837
flat angles C4'-P-C4' energy: -19.297
flat angles P-C4'-P energy: -14.725
tors. eta vs tors. theta energy: -24.876
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 485
Temperature: 0.964286
Total energy: -339.869805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.869805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.969616 (E_RNA)
where:
Base-Base interactions energy: -239.929
where: short stacking energy: -94.007
Base-Backbone interact. energy: -0.214
local terms energy: -99.826716
where:
bonds (distance) C4'-P energy: -20.792
bonds (distance) P-C4' energy: -22.412
flat angles C4'-P-C4' energy: -19.742
flat angles P-C4'-P energy: -13.894
tors. eta vs tors. theta energy: -22.987
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: 485
Temperature: 1.028571
Total energy: -329.385788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.385788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.608769 (E_RNA)
where:
Base-Base interactions energy: -237.316
where: short stacking energy: -91.054
Base-Backbone interact. energy: 0.236
local terms energy: -92.528912
where:
bonds (distance) C4'-P energy: -19.080
bonds (distance) P-C4' energy: -19.928
flat angles C4'-P-C4' energy: -20.166
flat angles P-C4'-P energy: -8.595
tors. eta vs tors. theta energy: -24.760
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 485
Temperature: 1.092857
Total energy: -294.198236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.198236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.242548 (E_RNA)
where:
Base-Base interactions energy: -212.073
where: short stacking energy: -82.222
Base-Backbone interact. energy: -0.164
local terms energy: -82.005565
where:
bonds (distance) C4'-P energy: -17.832
bonds (distance) P-C4' energy: -18.529
flat angles C4'-P-C4' energy: -17.942
flat angles P-C4'-P energy: -6.682
tors. eta vs tors. theta energy: -21.020
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: 2
=====================================
Write number: 485
Temperature: 1.157143
Total energy: -302.131302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.131302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.465460 (E_RNA)
where:
Base-Base interactions energy: -207.293
where: short stacking energy: -83.177
Base-Backbone interact. energy: -0.584
local terms energy: -94.588516
where:
bonds (distance) C4'-P energy: -19.553
bonds (distance) P-C4' energy: -17.851
flat angles C4'-P-C4' energy: -17.221
flat angles P-C4'-P energy: -12.671
tors. eta vs tors. theta energy: -27.292
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 485
Temperature: 1.221429
Total energy: -304.417611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.417611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.485511 (E_RNA)
where:
Base-Base interactions energy: -219.435
where: short stacking energy: -94.079
Base-Backbone interact. energy: -0.504
local terms energy: -84.546256
where:
bonds (distance) C4'-P energy: -13.066
bonds (distance) P-C4' energy: -12.751
flat angles C4'-P-C4' energy: -22.715
flat angles P-C4'-P energy: -13.168
tors. eta vs tors. theta energy: -22.847
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: 7, replica: 7
=====================================
Write number: 485
Temperature: 1.285714
Total energy: -271.502022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.502022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.757780 (E_RNA)
where:
Base-Base interactions energy: -180.201
where: short stacking energy: -73.079
Base-Backbone interact. energy: -0.683
local terms energy: -90.874543
where:
bonds (distance) C4'-P energy: -22.410
bonds (distance) P-C4' energy: -18.727
flat angles C4'-P-C4' energy: -20.897
flat angles P-C4'-P energy: -14.956
tors. eta vs tors. theta energy: -13.885
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: 8, replica: 5
=====================================
Write number: 485
Temperature: 1.350000
Total energy: -264.813243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.813243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.009521 (E_RNA)
where:
Base-Base interactions energy: -192.483
where: short stacking energy: -71.281
Base-Backbone interact. energy: 0.099
local terms energy: -72.625824
where:
bonds (distance) C4'-P energy: -18.983
bonds (distance) P-C4' energy: -13.224
flat angles C4'-P-C4' energy: -11.895
flat angles P-C4'-P energy: -9.607
tors. eta vs tors. theta energy: -18.917
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: 1, replica: 8
=====================================
Write number: 486
Temperature: 0.900000
Total energy: -321.955456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.955456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.988946 (E_RNA)
where:
Base-Base interactions energy: -228.608
where: short stacking energy: -94.874
Base-Backbone interact. energy: -1.362
local terms energy: -92.019871
where:
bonds (distance) C4'-P energy: -17.604
bonds (distance) P-C4' energy: -17.636
flat angles C4'-P-C4' energy: -14.925
flat angles P-C4'-P energy: -14.100
tors. eta vs tors. theta energy: -27.755
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: 3
=====================================
Write number: 486
Temperature: 0.964286
Total energy: -336.567923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.567923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.613237 (E_RNA)
where:
Base-Base interactions energy: -239.431
where: short stacking energy: -100.940
Base-Backbone interact. energy: -0.296
local terms energy: -96.886649
where:
bonds (distance) C4'-P energy: -15.195
bonds (distance) P-C4' energy: -21.500
flat angles C4'-P-C4' energy: -21.908
flat angles P-C4'-P energy: -15.084
tors. eta vs tors. theta energy: -23.199
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: 6
=====================================
Write number: 486
Temperature: 1.028571
Total energy: -317.150037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.150037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.335475 (E_RNA)
where:
Base-Base interactions energy: -225.355
where: short stacking energy: -88.877
Base-Backbone interact. energy: -0.289
local terms energy: -91.692362
where:
bonds (distance) C4'-P energy: -20.672
bonds (distance) P-C4' energy: -17.786
flat angles C4'-P-C4' energy: -17.118
flat angles P-C4'-P energy: -13.956
tors. eta vs tors. theta energy: -22.161
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 486
Temperature: 1.092857
Total energy: -322.141826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.141826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.178993 (E_RNA)
where:
Base-Base interactions energy: -227.469
where: short stacking energy: -88.856
Base-Backbone interact. energy: -0.116
local terms energy: -94.594010
where:
bonds (distance) C4'-P energy: -16.676
bonds (distance) P-C4' energy: -19.112
flat angles C4'-P-C4' energy: -23.651
flat angles P-C4'-P energy: -14.328
tors. eta vs tors. theta energy: -20.827
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: 2
=====================================
Write number: 486
Temperature: 1.157143
Total energy: -307.288346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.288346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.469054 (E_RNA)
where:
Base-Base interactions energy: -214.288
where: short stacking energy: -84.741
Base-Backbone interact. energy: -0.970
local terms energy: -92.211016
where:
bonds (distance) C4'-P energy: -18.300
bonds (distance) P-C4' energy: -21.545
flat angles C4'-P-C4' energy: -15.983
flat angles P-C4'-P energy: -10.381
tors. eta vs tors. theta energy: -26.002
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: 1
=====================================
Write number: 486
Temperature: 1.221429
Total energy: -311.087666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.087666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.366089 (E_RNA)
where:
Base-Base interactions energy: -219.402
where: short stacking energy: -82.998
Base-Backbone interact. energy: -1.154
local terms energy: -90.810201
where:
bonds (distance) C4'-P energy: -23.656
bonds (distance) P-C4' energy: -13.698
flat angles C4'-P-C4' energy: -20.504
flat angles P-C4'-P energy: -10.296
tors. eta vs tors. theta energy: -22.656
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 486
Temperature: 1.285714
Total energy: -269.777259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.777259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.184065 (E_RNA)
where:
Base-Base interactions energy: -196.030
where: short stacking energy: -78.287
Base-Backbone interact. energy: -0.367
local terms energy: -73.787564
where:
bonds (distance) C4'-P energy: -16.916
bonds (distance) P-C4' energy: -14.910
flat angles C4'-P-C4' energy: -14.893
flat angles P-C4'-P energy: -7.387
tors. eta vs tors. theta energy: -19.682
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: 8, replica: 7
=====================================
Write number: 486
Temperature: 1.350000
Total energy: -266.227955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.227955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.492228 (E_RNA)
where:
Base-Base interactions energy: -180.684
where: short stacking energy: -63.768
Base-Backbone interact. energy: 0.629
local terms energy: -86.436599
where:
bonds (distance) C4'-P energy: -15.641
bonds (distance) P-C4' energy: -19.367
flat angles C4'-P-C4' energy: -17.503
flat angles P-C4'-P energy: -15.842
tors. eta vs tors. theta energy: -18.083
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: 1, replica: 8
=====================================
Write number: 487
Temperature: 0.900000
Total energy: -329.219866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.219866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.379456 (E_RNA)
where:
Base-Base interactions energy: -232.513
where: short stacking energy: -95.398
Base-Backbone interact. energy: -0.274
local terms energy: -96.592245
where:
bonds (distance) C4'-P energy: -18.407
bonds (distance) P-C4' energy: -21.654
flat angles C4'-P-C4' energy: -17.522
flat angles P-C4'-P energy: -15.508
tors. eta vs tors. theta energy: -23.501
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: 3
=====================================
Write number: 487
Temperature: 0.964286
Total energy: -317.896803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.896803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.906502 (E_RNA)
where:
Base-Base interactions energy: -225.880
where: short stacking energy: -85.030
Base-Backbone interact. energy: -0.950
local terms energy: -91.076302
where:
bonds (distance) C4'-P energy: -17.869
bonds (distance) P-C4' energy: -16.379
flat angles C4'-P-C4' energy: -16.032
flat angles P-C4'-P energy: -15.425
tors. eta vs tors. theta energy: -25.371
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: 6
=====================================
Write number: 487
Temperature: 1.028571
Total energy: -313.240790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.240790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.392963 (E_RNA)
where:
Base-Base interactions energy: -221.242
where: short stacking energy: -86.036
Base-Backbone interact. energy: -0.912
local terms energy: -91.239264
where:
bonds (distance) C4'-P energy: -20.370
bonds (distance) P-C4' energy: -16.597
flat angles C4'-P-C4' energy: -18.317
flat angles P-C4'-P energy: -13.321
tors. eta vs tors. theta energy: -22.634
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: 2
=====================================
Write number: 487
Temperature: 1.092857
Total energy: -311.437758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.437758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.675736 (E_RNA)
where:
Base-Base interactions energy: -223.850
where: short stacking energy: -85.525
Base-Backbone interact. energy: -0.737
local terms energy: -87.088031
where:
bonds (distance) C4'-P energy: -16.606
bonds (distance) P-C4' energy: -11.390
flat angles C4'-P-C4' energy: -23.250
flat angles P-C4'-P energy: -13.315
tors. eta vs tors. theta energy: -22.526
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: 4
=====================================
Write number: 487
Temperature: 1.157143
Total energy: -326.324084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.324084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.637838 (E_RNA)
where:
Base-Base interactions energy: -241.911
where: short stacking energy: -87.664
Base-Backbone interact. energy: 0.524
local terms energy: -85.250507
where:
bonds (distance) C4'-P energy: -9.234
bonds (distance) P-C4' energy: -19.435
flat angles C4'-P-C4' energy: -20.638
flat angles P-C4'-P energy: -15.448
tors. eta vs tors. theta energy: -20.496
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: 6, replica: 5
=====================================
Write number: 487
Temperature: 1.221429
Total energy: -263.586764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.586764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.935308 (E_RNA)
where:
Base-Base interactions energy: -190.534
where: short stacking energy: -77.055
Base-Backbone interact. energy: 0.056
local terms energy: -73.456570
where:
bonds (distance) C4'-P energy: -11.580
bonds (distance) P-C4' energy: -14.542
flat angles C4'-P-C4' energy: -20.744
flat angles P-C4'-P energy: -12.382
tors. eta vs tors. theta energy: -14.208
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: 487
Temperature: 1.285714
Total energy: -305.226713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.226713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.269148 (E_RNA)
where:
Base-Base interactions energy: -225.499
where: short stacking energy: -88.201
Base-Backbone interact. energy: -1.534
local terms energy: -78.235560
where:
bonds (distance) C4'-P energy: -19.641
bonds (distance) P-C4' energy: -14.559
flat angles C4'-P-C4' energy: -16.696
flat angles P-C4'-P energy: -8.099
tors. eta vs tors. theta energy: -19.241
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: 8, replica: 7
=====================================
Write number: 487
Temperature: 1.350000
Total energy: -289.920265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.920265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.084463 (E_RNA)
where:
Base-Base interactions energy: -212.761
where: short stacking energy: -82.084
Base-Backbone interact. energy: -0.577
local terms energy: -76.746611
where:
bonds (distance) C4'-P energy: -12.440
bonds (distance) P-C4' energy: -20.559
flat angles C4'-P-C4' energy: -14.261
flat angles P-C4'-P energy: -6.715
tors. eta vs tors. theta energy: -22.771
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: 1, replica: 8
=====================================
Write number: 488
Temperature: 0.900000
Total energy: -327.933431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.933431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.966238 (E_RNA)
where:
Base-Base interactions energy: -231.330
where: short stacking energy: -95.349
Base-Backbone interact. energy: -0.223
local terms energy: -96.413088
where:
bonds (distance) C4'-P energy: -19.613
bonds (distance) P-C4' energy: -15.882
flat angles C4'-P-C4' energy: -20.289
flat angles P-C4'-P energy: -14.964
tors. eta vs tors. theta energy: -25.665
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: 3
=====================================
Write number: 488
Temperature: 0.964286
Total energy: -320.182564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.182564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.282036 (E_RNA)
where:
Base-Base interactions energy: -228.407
where: short stacking energy: -94.427
Base-Backbone interact. energy: -0.709
local terms energy: -91.166187
where:
bonds (distance) C4'-P energy: -15.742
bonds (distance) P-C4' energy: -16.422
flat angles C4'-P-C4' energy: -22.320
flat angles P-C4'-P energy: -9.635
tors. eta vs tors. theta energy: -27.047
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 488
Temperature: 1.028571
Total energy: -313.755331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.755331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.792246 (E_RNA)
where:
Base-Base interactions energy: -219.211
where: short stacking energy: -82.104
Base-Backbone interact. energy: -0.735
local terms energy: -93.846345
where:
bonds (distance) C4'-P energy: -20.892
bonds (distance) P-C4' energy: -18.557
flat angles C4'-P-C4' energy: -22.311
flat angles P-C4'-P energy: -10.241
tors. eta vs tors. theta energy: -21.845
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: 488
Temperature: 1.092857
Total energy: -303.373037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.373037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.489779 (E_RNA)
where:
Base-Base interactions energy: -218.248
where: short stacking energy: -75.701
Base-Backbone interact. energy: -0.620
local terms energy: -84.621736
where:
bonds (distance) C4'-P energy: -16.383
bonds (distance) P-C4' energy: -17.787
flat angles C4'-P-C4' energy: -18.862
flat angles P-C4'-P energy: -11.639
tors. eta vs tors. theta energy: -19.950
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: 5, replica: 4
=====================================
Write number: 488
Temperature: 1.157143
Total energy: -310.372418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.372418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.468908 (E_RNA)
where:
Base-Base interactions energy: -222.716
where: short stacking energy: -80.133
Base-Backbone interact. energy: 1.157
local terms energy: -88.909964
where:
bonds (distance) C4'-P energy: -9.487
bonds (distance) P-C4' energy: -21.541
flat angles C4'-P-C4' energy: -19.330
flat angles P-C4'-P energy: -15.326
tors. eta vs tors. theta energy: -23.225
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: 6, replica: 5
=====================================
Write number: 488
Temperature: 1.221429
Total energy: -264.340873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.340873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.475952 (E_RNA)
where:
Base-Base interactions energy: -187.012
where: short stacking energy: -68.856
Base-Backbone interact. energy: 0.289
local terms energy: -77.752614
where:
bonds (distance) C4'-P energy: -15.994
bonds (distance) P-C4' energy: -18.617
flat angles C4'-P-C4' energy: -15.742
flat angles P-C4'-P energy: -14.895
tors. eta vs tors. theta energy: -12.505
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: 488
Temperature: 1.285714
Total energy: -302.265280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.265280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.288767 (E_RNA)
where:
Base-Base interactions energy: -224.999
where: short stacking energy: -89.041
Base-Backbone interact. energy: -0.830
local terms energy: -76.459785
where:
bonds (distance) C4'-P energy: -8.493
bonds (distance) P-C4' energy: -14.124
flat angles C4'-P-C4' energy: -14.600
flat angles P-C4'-P energy: -16.966
tors. eta vs tors. theta energy: -22.275
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: 7
=====================================
Write number: 488
Temperature: 1.350000
Total energy: -282.837632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.837632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.028105 (E_RNA)
where:
Base-Base interactions energy: -199.294
where: short stacking energy: -74.173
Base-Backbone interact. energy: -0.607
local terms energy: -83.127211
where:
bonds (distance) C4'-P energy: -14.586
bonds (distance) P-C4' energy: -19.245
flat angles C4'-P-C4' energy: -14.017
flat angles P-C4'-P energy: -15.370
tors. eta vs tors. theta energy: -19.910
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: 1, replica: 8
=====================================
Write number: 489
Temperature: 0.900000
Total energy: -327.902835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.902835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.902835 (E_RNA)
where:
Base-Base interactions energy: -228.245
where: short stacking energy: -94.002
Base-Backbone interact. energy: -0.574
local terms energy: -99.083774
where:
bonds (distance) C4'-P energy: -17.916
bonds (distance) P-C4' energy: -17.117
flat angles C4'-P-C4' energy: -21.235
flat angles P-C4'-P energy: -17.986
tors. eta vs tors. theta energy: -24.829
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: 3
=====================================
Write number: 489
Temperature: 0.964286
Total energy: -320.144422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.144422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.228712 (E_RNA)
where:
Base-Base interactions energy: -231.407
where: short stacking energy: -94.095
Base-Backbone interact. energy: -0.268
local terms energy: -88.553841
where:
bonds (distance) C4'-P energy: -12.177
bonds (distance) P-C4' energy: -18.656
flat angles C4'-P-C4' energy: -23.216
flat angles P-C4'-P energy: -12.013
tors. eta vs tors. theta energy: -22.491
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 489
Temperature: 1.028571
Total energy: -321.765785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.765785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.885384 (E_RNA)
where:
Base-Base interactions energy: -223.413
where: short stacking energy: -94.083
Base-Backbone interact. energy: -0.081
local terms energy: -98.391220
where:
bonds (distance) C4'-P energy: -12.672
bonds (distance) P-C4' energy: -20.749
flat angles C4'-P-C4' energy: -21.853
flat angles P-C4'-P energy: -16.862
tors. eta vs tors. theta energy: -26.256
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: 489
Temperature: 1.092857
Total energy: -325.865735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.865735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.892151 (E_RNA)
where:
Base-Base interactions energy: -237.115
where: short stacking energy: -88.679
Base-Backbone interact. energy: -0.517
local terms energy: -88.259889
where:
bonds (distance) C4'-P energy: -14.027
bonds (distance) P-C4' energy: -16.131
flat angles C4'-P-C4' energy: -22.325
flat angles P-C4'-P energy: -11.648
tors. eta vs tors. theta energy: -24.129
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: 489
Temperature: 1.157143
Total energy: -305.833106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.833106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.848497 (E_RNA)
where:
Base-Base interactions energy: -226.613
where: short stacking energy: -82.197
Base-Backbone interact. energy: -0.612
local terms energy: -78.623277
where:
bonds (distance) C4'-P energy: -15.497
bonds (distance) P-C4' energy: -16.144
flat angles C4'-P-C4' energy: -18.290
flat angles P-C4'-P energy: -11.432
tors. eta vs tors. theta energy: -17.261
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: 489
Temperature: 1.221429
Total energy: -314.904470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.904470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.986955 (E_RNA)
where:
Base-Base interactions energy: -226.713
where: short stacking energy: -91.337
Base-Backbone interact. energy: -0.189
local terms energy: -88.085021
where:
bonds (distance) C4'-P energy: -17.203
bonds (distance) P-C4' energy: -16.333
flat angles C4'-P-C4' energy: -22.018
flat angles P-C4'-P energy: -7.765
tors. eta vs tors. theta energy: -24.766
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: 7, replica: 5
=====================================
Write number: 489
Temperature: 1.285714
Total energy: -248.359872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.359872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.731467 (E_RNA)
where:
Base-Base interactions energy: -178.139
where: short stacking energy: -66.717
Base-Backbone interact. energy: -1.242
local terms energy: -69.350855
where:
bonds (distance) C4'-P energy: -12.577
bonds (distance) P-C4' energy: -17.892
flat angles C4'-P-C4' energy: -18.380
flat angles P-C4'-P energy: -9.761
tors. eta vs tors. theta energy: -10.741
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: 8, replica: 7
=====================================
Write number: 489
Temperature: 1.350000
Total energy: -285.278431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.278431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.520322 (E_RNA)
where:
Base-Base interactions energy: -216.239
where: short stacking energy: -72.475
Base-Backbone interact. energy: -0.664
local terms energy: -68.616805
where:
bonds (distance) C4'-P energy: -8.418
bonds (distance) P-C4' energy: -16.765
flat angles C4'-P-C4' energy: -16.271
flat angles P-C4'-P energy: -7.110
tors. eta vs tors. theta energy: -20.053
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: 1, replica: 3
=====================================
Write number: 490
Temperature: 0.900000
Total energy: -340.295268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.295268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.421911 (E_RNA)
where:
Base-Base interactions energy: -239.472
where: short stacking energy: -95.053
Base-Backbone interact. energy: -0.798
local terms energy: -100.152378
where:
bonds (distance) C4'-P energy: -20.813
bonds (distance) P-C4' energy: -21.179
flat angles C4'-P-C4' energy: -16.954
flat angles P-C4'-P energy: -16.494
tors. eta vs tors. theta energy: -24.713
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: 8
=====================================
Write number: 490
Temperature: 0.964286
Total energy: -312.951165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.951165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.132292 (E_RNA)
where:
Base-Base interactions energy: -219.708
where: short stacking energy: -88.497
Base-Backbone interact. energy: -0.791
local terms energy: -92.633180
where:
bonds (distance) C4'-P energy: -17.120
bonds (distance) P-C4' energy: -19.545
flat angles C4'-P-C4' energy: -21.227
flat angles P-C4'-P energy: -15.356
tors. eta vs tors. theta energy: -19.385
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: 490
Temperature: 1.028571
Total energy: -334.780225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.780225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.812073 (E_RNA)
where:
Base-Base interactions energy: -242.439
where: short stacking energy: -96.851
Base-Backbone interact. energy: 1.850
local terms energy: -94.222733
where:
bonds (distance) C4'-P energy: -13.925
bonds (distance) P-C4' energy: -17.641
flat angles C4'-P-C4' energy: -19.992
flat angles P-C4'-P energy: -17.744
tors. eta vs tors. theta energy: -24.921
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: 4, replica: 2
=====================================
Write number: 490
Temperature: 1.092857
Total energy: -306.553090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.553090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.613730 (E_RNA)
where:
Base-Base interactions energy: -225.307
where: short stacking energy: -87.450
Base-Backbone interact. energy: -0.744
local terms energy: -80.562586
where:
bonds (distance) C4'-P energy: -15.204
bonds (distance) P-C4' energy: -14.004
flat angles C4'-P-C4' energy: -19.699
flat angles P-C4'-P energy: -9.588
tors. eta vs tors. theta energy: -22.068
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: 490
Temperature: 1.157143
Total energy: -307.595465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.595465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.636179 (E_RNA)
where:
Base-Base interactions energy: -223.363
where: short stacking energy: -85.026
Base-Backbone interact. energy: -1.532
local terms energy: -82.741782
where:
bonds (distance) C4'-P energy: -13.236
bonds (distance) P-C4' energy: -16.524
flat angles C4'-P-C4' energy: -19.428
flat angles P-C4'-P energy: -12.879
tors. eta vs tors. theta energy: -20.674
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: 6
=====================================
Write number: 490
Temperature: 1.221429
Total energy: -297.930055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.930055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.940770 (E_RNA)
where:
Base-Base interactions energy: -212.423
where: short stacking energy: -83.050
Base-Backbone interact. energy: -0.253
local terms energy: -85.264812
where:
bonds (distance) C4'-P energy: -19.642
bonds (distance) P-C4' energy: -16.255
flat angles C4'-P-C4' energy: -17.508
flat angles P-C4'-P energy: -11.586
tors. eta vs tors. theta energy: -20.274
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: 7
=====================================
Write number: 490
Temperature: 1.285714
Total energy: -296.240838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.240838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.323525 (E_RNA)
where:
Base-Base interactions energy: -215.189
where: short stacking energy: -89.096
Base-Backbone interact. energy: -0.872
local terms energy: -80.262284
where:
bonds (distance) C4'-P energy: -13.824
bonds (distance) P-C4' energy: -17.985
flat angles C4'-P-C4' energy: -18.552
flat angles P-C4'-P energy: -8.860
tors. eta vs tors. theta energy: -21.041
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: 8, replica: 5
=====================================
Write number: 490
Temperature: 1.350000
Total energy: -240.352151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.352151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.524954 (E_RNA)
where:
Base-Base interactions energy: -163.685
where: short stacking energy: -61.713
Base-Backbone interact. energy: -0.669
local terms energy: -76.171809
where:
bonds (distance) C4'-P energy: -18.878
bonds (distance) P-C4' energy: -17.905
flat angles C4'-P-C4' energy: -17.223
flat angles P-C4'-P energy: -9.744
tors. eta vs tors. theta energy: -12.421
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: 3
=====================================
Write number: 491
Temperature: 0.900000
Total energy: -334.731500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.731500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.027527 (E_RNA)
where:
Base-Base interactions energy: -241.279
where: short stacking energy: -97.771
Base-Backbone interact. energy: -0.971
local terms energy: -92.777209
where:
bonds (distance) C4'-P energy: -17.157
bonds (distance) P-C4' energy: -20.094
flat angles C4'-P-C4' energy: -18.677
flat angles P-C4'-P energy: -11.306
tors. eta vs tors. theta energy: -25.543
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 491
Temperature: 0.964286
Total energy: -334.435275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.435275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.498613 (E_RNA)
where:
Base-Base interactions energy: -233.606
where: short stacking energy: -91.267
Base-Backbone interact. energy: -0.753
local terms energy: -100.139042
where:
bonds (distance) C4'-P energy: -16.051
bonds (distance) P-C4' energy: -22.108
flat angles C4'-P-C4' energy: -21.152
flat angles P-C4'-P energy: -16.129
tors. eta vs tors. theta energy: -24.698
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: 8
=====================================
Write number: 491
Temperature: 1.028571
Total energy: -321.420120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.420120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.487380 (E_RNA)
where:
Base-Base interactions energy: -233.722
where: short stacking energy: -96.212
Base-Backbone interact. energy: -0.713
local terms energy: -87.052594
where:
bonds (distance) C4'-P energy: -13.302
bonds (distance) P-C4' energy: -16.430
flat angles C4'-P-C4' energy: -17.114
flat angles P-C4'-P energy: -16.595
tors. eta vs tors. theta energy: -23.612
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: 491
Temperature: 1.092857
Total energy: -304.544645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.544645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.569945 (E_RNA)
where:
Base-Base interactions energy: -217.795
where: short stacking energy: -89.217
Base-Backbone interact. energy: -0.420
local terms energy: -86.354928
where:
bonds (distance) C4'-P energy: -14.888
bonds (distance) P-C4' energy: -18.815
flat angles C4'-P-C4' energy: -20.249
flat angles P-C4'-P energy: -14.915
tors. eta vs tors. theta energy: -17.487
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: 2
=====================================
Write number: 491
Temperature: 1.157143
Total energy: -298.592311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.592311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.051469 (E_RNA)
where:
Base-Base interactions energy: -209.053
where: short stacking energy: -90.255
Base-Backbone interact. energy: -1.316
local terms energy: -88.682211
where:
bonds (distance) C4'-P energy: -14.467
bonds (distance) P-C4' energy: -20.909
flat angles C4'-P-C4' energy: -17.153
flat angles P-C4'-P energy: -15.332
tors. eta vs tors. theta energy: -20.821
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 491
Temperature: 1.221429
Total energy: -279.521675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.521675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.650490 (E_RNA)
where:
Base-Base interactions energy: -214.794
where: short stacking energy: -76.044
Base-Backbone interact. energy: 5.663
local terms energy: -70.519358
where:
bonds (distance) C4'-P energy: -15.811
bonds (distance) P-C4' energy: -14.874
flat angles C4'-P-C4' energy: -14.338
flat angles P-C4'-P energy: -7.538
tors. eta vs tors. theta energy: -17.958
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: 6
=====================================
Write number: 491
Temperature: 1.285714
Total energy: -294.169123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.169123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.260245 (E_RNA)
where:
Base-Base interactions energy: -213.239
where: short stacking energy: -82.713
Base-Backbone interact. energy: -0.249
local terms energy: -80.772269
where:
bonds (distance) C4'-P energy: -16.682
bonds (distance) P-C4' energy: -15.059
flat angles C4'-P-C4' energy: -15.425
flat angles P-C4'-P energy: -12.915
tors. eta vs tors. theta energy: -20.691
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: 8, replica: 5
=====================================
Write number: 491
Temperature: 1.350000
Total energy: -255.657181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.657181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.257692 (E_RNA)
where:
Base-Base interactions energy: -187.514
where: short stacking energy: -67.640
Base-Backbone interact. energy: 3.220
local terms energy: -71.963539
where:
bonds (distance) C4'-P energy: -17.216
bonds (distance) P-C4' energy: -19.662
flat angles C4'-P-C4' energy: -15.510
flat angles P-C4'-P energy: -8.658
tors. eta vs tors. theta energy: -10.918
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 492
Temperature: 0.900000
Total energy: -337.875966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.875966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.917296 (E_RNA)
where:
Base-Base interactions energy: -238.567
where: short stacking energy: -89.452
Base-Backbone interact. energy: 1.021
local terms energy: -100.370694
where:
bonds (distance) C4'-P energy: -20.813
bonds (distance) P-C4' energy: -23.010
flat angles C4'-P-C4' energy: -19.998
flat angles P-C4'-P energy: -13.031
tors. eta vs tors. theta energy: -23.519
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: 3
=====================================
Write number: 492
Temperature: 0.964286
Total energy: -339.410706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.410706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.557931 (E_RNA)
where:
Base-Base interactions energy: -248.468
where: short stacking energy: -100.863
Base-Backbone interact. energy: 0.220
local terms energy: -91.310324
where:
bonds (distance) C4'-P energy: -16.420
bonds (distance) P-C4' energy: -18.248
flat angles C4'-P-C4' energy: -16.317
flat angles P-C4'-P energy: -13.407
tors. eta vs tors. theta energy: -26.919
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: 492
Temperature: 1.028571
Total energy: -314.974431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.974431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.124159 (E_RNA)
where:
Base-Base interactions energy: -220.722
where: short stacking energy: -91.384
Base-Backbone interact. energy: -1.450
local terms energy: -92.951519
where:
bonds (distance) C4'-P energy: -20.665
bonds (distance) P-C4' energy: -20.352
flat angles C4'-P-C4' energy: -19.164
flat angles P-C4'-P energy: -12.314
tors. eta vs tors. theta energy: -20.456
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: 1
=====================================
Write number: 492
Temperature: 1.092857
Total energy: -280.836783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.836783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.019970 (E_RNA)
where:
Base-Base interactions energy: -204.563
where: short stacking energy: -73.203
Base-Backbone interact. energy: -0.144
local terms energy: -76.313201
where:
bonds (distance) C4'-P energy: -16.755
bonds (distance) P-C4' energy: -15.738
flat angles C4'-P-C4' energy: -15.881
flat angles P-C4'-P energy: -9.619
tors. eta vs tors. theta energy: -18.320
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: 5, replica: 7
=====================================
Write number: 492
Temperature: 1.157143
Total energy: -305.741986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.741986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.951482 (E_RNA)
where:
Base-Base interactions energy: -218.241
where: short stacking energy: -90.038
Base-Backbone interact. energy: -0.651
local terms energy: -87.058984
where:
bonds (distance) C4'-P energy: -14.093
bonds (distance) P-C4' energy: -17.823
flat angles C4'-P-C4' energy: -19.718
flat angles P-C4'-P energy: -12.719
tors. eta vs tors. theta energy: -22.706
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 492
Temperature: 1.221429
Total energy: -291.243748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.243748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.426107 (E_RNA)
where:
Base-Base interactions energy: -216.003
where: short stacking energy: -78.504
Base-Backbone interact. energy: -0.520
local terms energy: -74.902805
where:
bonds (distance) C4'-P energy: -13.362
bonds (distance) P-C4' energy: -20.597
flat angles C4'-P-C4' energy: -16.464
flat angles P-C4'-P energy: -4.035
tors. eta vs tors. theta energy: -20.445
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: 7, replica: 6
=====================================
Write number: 492
Temperature: 1.285714
Total energy: -298.016637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.016637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.136996 (E_RNA)
where:
Base-Base interactions energy: -219.464
where: short stacking energy: -89.216
Base-Backbone interact. energy: -0.253
local terms energy: -78.419887
where:
bonds (distance) C4'-P energy: -10.383
bonds (distance) P-C4' energy: -15.505
flat angles C4'-P-C4' energy: -19.923
flat angles P-C4'-P energy: -10.131
tors. eta vs tors. theta energy: -22.478
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 492
Temperature: 1.350000
Total energy: -240.341970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.341970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.512222 (E_RNA)
where:
Base-Base interactions energy: -176.488
where: short stacking energy: -61.153
Base-Backbone interact. energy: -1.005
local terms energy: -63.019057
where:
bonds (distance) C4'-P energy: -12.723
bonds (distance) P-C4' energy: -15.669
flat angles C4'-P-C4' energy: -12.642
flat angles P-C4'-P energy: -9.721
tors. eta vs tors. theta energy: -12.264
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: 1, replica: 4
=====================================
Write number: 493
Temperature: 0.900000
Total energy: -344.748608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.748608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.765346 (E_RNA)
where:
Base-Base interactions energy: -252.906
where: short stacking energy: -94.371
Base-Backbone interact. energy: 0.302
local terms energy: -92.161150
where:
bonds (distance) C4'-P energy: -19.334
bonds (distance) P-C4' energy: -15.128
flat angles C4'-P-C4' energy: -19.236
flat angles P-C4'-P energy: -17.556
tors. eta vs tors. theta energy: -20.908
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: 3
=====================================
Write number: 493
Temperature: 0.964286
Total energy: -340.848987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.848987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.967126 (E_RNA)
where:
Base-Base interactions energy: -240.627
where: short stacking energy: -93.718
Base-Backbone interact. energy: -0.501
local terms energy: -99.839406
where:
bonds (distance) C4'-P energy: -20.093
bonds (distance) P-C4' energy: -22.299
flat angles C4'-P-C4' energy: -18.264
flat angles P-C4'-P energy: -14.299
tors. eta vs tors. theta energy: -24.885
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: 493
Temperature: 1.028571
Total energy: -310.444143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.444143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.615321 (E_RNA)
where:
Base-Base interactions energy: -214.233
where: short stacking energy: -82.000
Base-Backbone interact. energy: -0.946
local terms energy: -95.436240
where:
bonds (distance) C4'-P energy: -19.274
bonds (distance) P-C4' energy: -17.239
flat angles C4'-P-C4' energy: -23.422
flat angles P-C4'-P energy: -11.689
tors. eta vs tors. theta energy: -23.813
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: 493
Temperature: 1.092857
Total energy: -323.185720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.185720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.428924 (E_RNA)
where:
Base-Base interactions energy: -226.765
where: short stacking energy: -90.067
Base-Backbone interact. energy: -2.055
local terms energy: -94.609307
where:
bonds (distance) C4'-P energy: -19.850
bonds (distance) P-C4' energy: -20.355
flat angles C4'-P-C4' energy: -18.182
flat angles P-C4'-P energy: -12.209
tors. eta vs tors. theta energy: -24.014
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: 5, replica: 1
=====================================
Write number: 493
Temperature: 1.157143
Total energy: -281.371507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.371507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.525609 (E_RNA)
where:
Base-Base interactions energy: -202.898
where: short stacking energy: -74.050
Base-Backbone interact. energy: -0.247
local terms energy: -78.381045
where:
bonds (distance) C4'-P energy: -17.666
bonds (distance) P-C4' energy: -15.727
flat angles C4'-P-C4' energy: -15.421
flat angles P-C4'-P energy: -14.280
tors. eta vs tors. theta energy: -15.288
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: 6
=====================================
Write number: 493
Temperature: 1.221429
Total energy: -276.883254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.883254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.043207 (E_RNA)
where:
Base-Base interactions energy: -204.738
where: short stacking energy: -71.843
Base-Backbone interact. energy: -1.227
local terms energy: -71.078112
where:
bonds (distance) C4'-P energy: -13.132
bonds (distance) P-C4' energy: -16.016
flat angles C4'-P-C4' energy: -14.559
flat angles P-C4'-P energy: -8.804
tors. eta vs tors. theta energy: -18.568
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: 7, replica: 2
=====================================
Write number: 493
Temperature: 1.285714
Total energy: -296.431589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.431589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.862928 (E_RNA)
where:
Base-Base interactions energy: -208.710
where: short stacking energy: -76.841
Base-Backbone interact. energy: 0.550
local terms energy: -88.702806
where:
bonds (distance) C4'-P energy: -21.559
bonds (distance) P-C4' energy: -20.775
flat angles C4'-P-C4' energy: -11.750
flat angles P-C4'-P energy: -14.969
tors. eta vs tors. theta energy: -19.650
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 493
Temperature: 1.350000
Total energy: -260.274476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.274476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.434105 (E_RNA)
where:
Base-Base interactions energy: -192.008
where: short stacking energy: -79.428
Base-Backbone interact. energy: -0.136
local terms energy: -68.289970
where:
bonds (distance) C4'-P energy: -17.883
bonds (distance) P-C4' energy: -9.398
flat angles C4'-P-C4' energy: -14.338
flat angles P-C4'-P energy: -8.033
tors. eta vs tors. theta energy: -18.637
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: 1, replica: 4
=====================================
Write number: 494
Temperature: 0.900000
Total energy: -341.050347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.050347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.381345 (E_RNA)
where:
Base-Base interactions energy: -246.145
where: short stacking energy: -95.829
Base-Backbone interact. energy: 0.427
local terms energy: -95.663024
where:
bonds (distance) C4'-P energy: -18.119
bonds (distance) P-C4' energy: -16.130
flat angles C4'-P-C4' energy: -21.250
flat angles P-C4'-P energy: -15.411
tors. eta vs tors. theta energy: -24.753
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 494
Temperature: 0.964286
Total energy: -333.724691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.724691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.987319 (E_RNA)
where:
Base-Base interactions energy: -242.499
where: short stacking energy: -94.397
Base-Backbone interact. energy: -1.284
local terms energy: -90.204327
where:
bonds (distance) C4'-P energy: -17.975
bonds (distance) P-C4' energy: -18.363
flat angles C4'-P-C4' energy: -16.425
flat angles P-C4'-P energy: -13.366
tors. eta vs tors. theta energy: -24.076
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 494
Temperature: 1.028571
Total energy: -311.935423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.935423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.159739 (E_RNA)
where:
Base-Base interactions energy: -217.161
where: short stacking energy: -86.294
Base-Backbone interact. energy: -0.968
local terms energy: -94.030368
where:
bonds (distance) C4'-P energy: -19.050
bonds (distance) P-C4' energy: -16.388
flat angles C4'-P-C4' energy: -21.892
flat angles P-C4'-P energy: -12.794
tors. eta vs tors. theta energy: -23.906
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 494
Temperature: 1.092857
Total energy: -303.464195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.464195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.565272 (E_RNA)
where:
Base-Base interactions energy: -213.617
where: short stacking energy: -78.753
Base-Backbone interact. energy: -0.618
local terms energy: -89.330008
where:
bonds (distance) C4'-P energy: -16.958
bonds (distance) P-C4' energy: -21.415
flat angles C4'-P-C4' energy: -20.890
flat angles P-C4'-P energy: -8.704
tors. eta vs tors. theta energy: -21.364
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: 6
=====================================
Write number: 494
Temperature: 1.157143
Total energy: -303.663778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.663778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.954062 (E_RNA)
where:
Base-Base interactions energy: -216.588
where: short stacking energy: -81.334
Base-Backbone interact. energy: -1.615
local terms energy: -85.750818
where:
bonds (distance) C4'-P energy: -13.332
bonds (distance) P-C4' energy: -17.639
flat angles C4'-P-C4' energy: -17.767
flat angles P-C4'-P energy: -13.126
tors. eta vs tors. theta energy: -23.887
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: 6, replica: 1
=====================================
Write number: 494
Temperature: 1.221429
Total energy: -282.457308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.457308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.697812 (E_RNA)
where:
Base-Base interactions energy: -201.409
where: short stacking energy: -87.817
Base-Backbone interact. energy: 0.938
local terms energy: -82.227165
where:
bonds (distance) C4'-P energy: -15.528
bonds (distance) P-C4' energy: -17.264
flat angles C4'-P-C4' energy: -17.403
flat angles P-C4'-P energy: -14.692
tors. eta vs tors. theta energy: -17.340
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: 7, replica: 2
=====================================
Write number: 494
Temperature: 1.285714
Total energy: -290.698068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.698068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.747810 (E_RNA)
where:
Base-Base interactions energy: -212.283
where: short stacking energy: -80.252
Base-Backbone interact. energy: -1.268
local terms energy: -77.196890
where:
bonds (distance) C4'-P energy: -13.320
bonds (distance) P-C4' energy: -17.531
flat angles C4'-P-C4' energy: -17.015
flat angles P-C4'-P energy: -11.307
tors. eta vs tors. theta energy: -18.025
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: 8, replica: 5
=====================================
Write number: 494
Temperature: 1.350000
Total energy: -257.420756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.420756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.888220 (E_RNA)
where:
Base-Base interactions energy: -181.054
where: short stacking energy: -67.732
Base-Backbone interact. energy: -1.163
local terms energy: -75.670859
where:
bonds (distance) C4'-P energy: -13.796
bonds (distance) P-C4' energy: -20.268
flat angles C4'-P-C4' energy: -15.831
flat angles P-C4'-P energy: -9.300
tors. eta vs tors. theta energy: -16.476
Dist. restrs. and SS energy: 0.467 (S_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: 495
Temperature: 0.900000
Total energy: -343.895325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.895325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.023976 (E_RNA)
where:
Base-Base interactions energy: -246.169
where: short stacking energy: -97.397
Base-Backbone interact. energy: -0.063
local terms energy: -97.792065
where:
bonds (distance) C4'-P energy: -17.224
bonds (distance) P-C4' energy: -22.884
flat angles C4'-P-C4' energy: -21.548
flat angles P-C4'-P energy: -11.952
tors. eta vs tors. theta energy: -24.183
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 495
Temperature: 0.964286
Total energy: -322.269454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.269454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.468535 (E_RNA)
where:
Base-Base interactions energy: -229.305
where: short stacking energy: -91.866
Base-Backbone interact. energy: -1.383
local terms energy: -91.780479
where:
bonds (distance) C4'-P energy: -21.650
bonds (distance) P-C4' energy: -17.379
flat angles C4'-P-C4' energy: -16.019
flat angles P-C4'-P energy: -15.360
tors. eta vs tors. theta energy: -21.373
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 495
Temperature: 1.028571
Total energy: -305.430199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.430199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.472001 (E_RNA)
where:
Base-Base interactions energy: -211.498
where: short stacking energy: -86.350
Base-Backbone interact. energy: -1.129
local terms energy: -92.844549
where:
bonds (distance) C4'-P energy: -17.810
bonds (distance) P-C4' energy: -21.535
flat angles C4'-P-C4' energy: -20.437
flat angles P-C4'-P energy: -13.142
tors. eta vs tors. theta energy: -19.920
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: 495
Temperature: 1.092857
Total energy: -310.266335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.266335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.645175 (E_RNA)
where:
Base-Base interactions energy: -227.175
where: short stacking energy: -90.598
Base-Backbone interact. energy: -0.556
local terms energy: -82.913780
where:
bonds (distance) C4'-P energy: -13.969
bonds (distance) P-C4' energy: -18.742
flat angles C4'-P-C4' energy: -15.616
flat angles P-C4'-P energy: -10.629
tors. eta vs tors. theta energy: -23.957
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 495
Temperature: 1.157143
Total energy: -302.010110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.010110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.206531 (E_RNA)
where:
Base-Base interactions energy: -215.237
where: short stacking energy: -91.124
Base-Backbone interact. energy: -0.686
local terms energy: -86.283552
where:
bonds (distance) C4'-P energy: -15.878
bonds (distance) P-C4' energy: -15.010
flat angles C4'-P-C4' energy: -23.782
flat angles P-C4'-P energy: -9.255
tors. eta vs tors. theta energy: -22.359
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: 1
=====================================
Write number: 495
Temperature: 1.221429
Total energy: -298.091433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.091433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.105557 (E_RNA)
where:
Base-Base interactions energy: -218.375
where: short stacking energy: -92.406
Base-Backbone interact. energy: -0.333
local terms energy: -79.397072
where:
bonds (distance) C4'-P energy: -12.414
bonds (distance) P-C4' energy: -15.777
flat angles C4'-P-C4' energy: -20.849
flat angles P-C4'-P energy: -10.859
tors. eta vs tors. theta energy: -19.499
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: 7, replica: 2
=====================================
Write number: 495
Temperature: 1.285714
Total energy: -272.543261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.543261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.790196 (E_RNA)
where:
Base-Base interactions energy: -188.645
where: short stacking energy: -75.208
Base-Backbone interact. energy: -0.542
local terms energy: -83.602706
where:
bonds (distance) C4'-P energy: -13.103
bonds (distance) P-C4' energy: -19.888
flat angles C4'-P-C4' energy: -20.854
flat angles P-C4'-P energy: -13.196
tors. eta vs tors. theta energy: -16.562
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: 8, replica: 5
=====================================
Write number: 495
Temperature: 1.350000
Total energy: -276.812830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.812830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.915264 (E_RNA)
where:
Base-Base interactions energy: -204.043
where: short stacking energy: -77.244
Base-Backbone interact. energy: -0.719
local terms energy: -72.152949
where:
bonds (distance) C4'-P energy: -13.387
bonds (distance) P-C4' energy: -20.224
flat angles C4'-P-C4' energy: -10.846
flat angles P-C4'-P energy: -8.442
tors. eta vs tors. theta energy: -19.254
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: 4
=====================================
Write number: 496
Temperature: 0.900000
Total energy: -348.032543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.032543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.040444 (E_RNA)
where:
Base-Base interactions energy: -250.365
where: short stacking energy: -99.041
Base-Backbone interact. energy: 0.438
local terms energy: -98.113128
where:
bonds (distance) C4'-P energy: -17.915
bonds (distance) P-C4' energy: -16.339
flat angles C4'-P-C4' energy: -22.973
flat angles P-C4'-P energy: -14.325
tors. eta vs tors. theta energy: -26.562
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: 3
=====================================
Write number: 496
Temperature: 0.964286
Total energy: -336.300359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.300359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.328383 (E_RNA)
where:
Base-Base interactions energy: -238.223
where: short stacking energy: -97.097
Base-Backbone interact. energy: -0.530
local terms energy: -97.575586
where:
bonds (distance) C4'-P energy: -17.567
bonds (distance) P-C4' energy: -19.862
flat angles C4'-P-C4' energy: -22.044
flat angles P-C4'-P energy: -15.109
tors. eta vs tors. theta energy: -22.993
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: 6
=====================================
Write number: 496
Temperature: 1.028571
Total energy: -326.089222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.089222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.281848 (E_RNA)
where:
Base-Base interactions energy: -224.016
where: short stacking energy: -95.174
Base-Backbone interact. energy: -1.326
local terms energy: -100.939520
where:
bonds (distance) C4'-P energy: -20.547
bonds (distance) P-C4' energy: -17.971
flat angles C4'-P-C4' energy: -21.365
flat angles P-C4'-P energy: -14.839
tors. eta vs tors. theta energy: -26.217
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: 8
=====================================
Write number: 496
Temperature: 1.092857
Total energy: -313.886855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.886855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.990148 (E_RNA)
where:
Base-Base interactions energy: -217.598
where: short stacking energy: -90.346
Base-Backbone interact. energy: -1.212
local terms energy: -95.179267
where:
bonds (distance) C4'-P energy: -16.370
bonds (distance) P-C4' energy: -21.467
flat angles C4'-P-C4' energy: -22.517
flat angles P-C4'-P energy: -13.579
tors. eta vs tors. theta energy: -21.247
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 496
Temperature: 1.157143
Total energy: -285.822154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.822154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.990908 (E_RNA)
where:
Base-Base interactions energy: -202.713
where: short stacking energy: -83.859
Base-Backbone interact. energy: -0.583
local terms energy: -82.695434
where:
bonds (distance) C4'-P energy: -15.038
bonds (distance) P-C4' energy: -22.635
flat angles C4'-P-C4' energy: -20.519
flat angles P-C4'-P energy: -9.252
tors. eta vs tors. theta energy: -15.252
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: 6, replica: 7
=====================================
Write number: 496
Temperature: 1.221429
Total energy: -286.665356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.665356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.793680 (E_RNA)
where:
Base-Base interactions energy: -205.496
where: short stacking energy: -79.004
Base-Backbone interact. energy: -0.485
local terms energy: -80.812229
where:
bonds (distance) C4'-P energy: -14.278
bonds (distance) P-C4' energy: -16.815
flat angles C4'-P-C4' energy: -16.834
flat angles P-C4'-P energy: -12.359
tors. eta vs tors. theta energy: -20.525
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: 7, replica: 5
=====================================
Write number: 496
Temperature: 1.285714
Total energy: -270.510921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.510921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.827254 (E_RNA)
where:
Base-Base interactions energy: -194.371
where: short stacking energy: -78.817
Base-Backbone interact. energy: -0.755
local terms energy: -75.702060
where:
bonds (distance) C4'-P energy: -16.127
bonds (distance) P-C4' energy: -15.988
flat angles C4'-P-C4' energy: -12.823
flat angles P-C4'-P energy: -13.747
tors. eta vs tors. theta energy: -17.017
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: 8, replica: 2
=====================================
Write number: 496
Temperature: 1.350000
Total energy: -277.515510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.515510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.861106 (E_RNA)
where:
Base-Base interactions energy: -200.228
where: short stacking energy: -74.198
Base-Backbone interact. energy: -0.099
local terms energy: -77.533249
where:
bonds (distance) C4'-P energy: -17.668
bonds (distance) P-C4' energy: -16.784
flat angles C4'-P-C4' energy: -18.754
flat angles P-C4'-P energy: -4.582
tors. eta vs tors. theta energy: -19.746
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: 1, replica: 4
=====================================
Write number: 497
Temperature: 0.900000
Total energy: -352.774027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.774027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.843409 (E_RNA)
where:
Base-Base interactions energy: -247.650
where: short stacking energy: -91.765
Base-Backbone interact. energy: 1.795
local terms energy: -106.988896
where:
bonds (distance) C4'-P energy: -20.283
bonds (distance) P-C4' energy: -23.762
flat angles C4'-P-C4' energy: -20.064
flat angles P-C4'-P energy: -17.663
tors. eta vs tors. theta energy: -25.218
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: 6
=====================================
Write number: 497
Temperature: 0.964286
Total energy: -321.486699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.486699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.551859 (E_RNA)
where:
Base-Base interactions energy: -223.388
where: short stacking energy: -92.112
Base-Backbone interact. energy: -0.570
local terms energy: -97.593026
where:
bonds (distance) C4'-P energy: -20.075
bonds (distance) P-C4' energy: -13.695
flat angles C4'-P-C4' energy: -20.876
flat angles P-C4'-P energy: -14.449
tors. eta vs tors. theta energy: -28.498
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: 3
=====================================
Write number: 497
Temperature: 1.028571
Total energy: -333.437378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.437378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.437378 (E_RNA)
where:
Base-Base interactions energy: -239.720
where: short stacking energy: -101.863
Base-Backbone interact. energy: -1.388
local terms energy: -92.329498
where:
bonds (distance) C4'-P energy: -17.509
bonds (distance) P-C4' energy: -18.663
flat angles C4'-P-C4' energy: -16.545
flat angles P-C4'-P energy: -14.224
tors. eta vs tors. theta energy: -25.388
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: 497
Temperature: 1.092857
Total energy: -291.125796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.125796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.206023 (E_RNA)
where:
Base-Base interactions energy: -216.803
where: short stacking energy: -88.264
Base-Backbone interact. energy: -1.031
local terms energy: -73.372677
where:
bonds (distance) C4'-P energy: -13.012
bonds (distance) P-C4' energy: -18.449
flat angles C4'-P-C4' energy: -13.550
flat angles P-C4'-P energy: -9.331
tors. eta vs tors. theta energy: -19.031
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: 8
=====================================
Write number: 497
Temperature: 1.157143
Total energy: -295.965062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.965062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.384333 (E_RNA)
where:
Base-Base interactions energy: -205.194
where: short stacking energy: -79.125
Base-Backbone interact. energy: -0.431
local terms energy: -90.759154
where:
bonds (distance) C4'-P energy: -20.092
bonds (distance) P-C4' energy: -12.431
flat angles C4'-P-C4' energy: -19.591
flat angles P-C4'-P energy: -18.093
tors. eta vs tors. theta energy: -20.552
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: 6, replica: 5
=====================================
Write number: 497
Temperature: 1.221429
Total energy: -284.134779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.134779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.167040 (E_RNA)
where:
Base-Base interactions energy: -207.432
where: short stacking energy: -82.093
Base-Backbone interact. energy: -0.456
local terms energy: -76.279173
where:
bonds (distance) C4'-P energy: -15.233
bonds (distance) P-C4' energy: -17.864
flat angles C4'-P-C4' energy: -13.912
flat angles P-C4'-P energy: -10.952
tors. eta vs tors. theta energy: -18.319
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: 7
=====================================
Write number: 497
Temperature: 1.285714
Total energy: -285.481493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.481493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.827142 (E_RNA)
where:
Base-Base interactions energy: -198.745
where: short stacking energy: -78.315
Base-Backbone interact. energy: -0.893
local terms energy: -86.189199
where:
bonds (distance) C4'-P energy: -18.655
bonds (distance) P-C4' energy: -16.484
flat angles C4'-P-C4' energy: -17.998
flat angles P-C4'-P energy: -11.174
tors. eta vs tors. theta energy: -21.879
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: 8, replica: 2
=====================================
Write number: 497
Temperature: 1.350000
Total energy: -279.463071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.463071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.645561 (E_RNA)
where:
Base-Base interactions energy: -195.356
where: short stacking energy: -75.110
Base-Backbone interact. energy: -0.059
local terms energy: -84.230864
where:
bonds (distance) C4'-P energy: -17.977
bonds (distance) P-C4' energy: -17.713
flat angles C4'-P-C4' energy: -16.949
flat angles P-C4'-P energy: -12.687
tors. eta vs tors. theta energy: -18.905
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: 1, replica: 4
=====================================
Write number: 498
Temperature: 0.900000
Total energy: -344.420994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.420994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.445838 (E_RNA)
where:
Base-Base interactions energy: -243.667
where: short stacking energy: -90.357
Base-Backbone interact. energy: 0.536
local terms energy: -101.314452
where:
bonds (distance) C4'-P energy: -21.533
bonds (distance) P-C4' energy: -20.398
flat angles C4'-P-C4' energy: -17.894
flat angles P-C4'-P energy: -17.216
tors. eta vs tors. theta energy: -24.274
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: 6
=====================================
Write number: 498
Temperature: 0.964286
Total energy: -317.639205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.639205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.894615 (E_RNA)
where:
Base-Base interactions energy: -231.425
where: short stacking energy: -89.924
Base-Backbone interact. energy: 0.524
local terms energy: -86.993349
where:
bonds (distance) C4'-P energy: -18.200
bonds (distance) P-C4' energy: -18.045
flat angles C4'-P-C4' energy: -18.071
flat angles P-C4'-P energy: -11.528
tors. eta vs tors. theta energy: -21.149
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: 3, replica: 3
=====================================
Write number: 498
Temperature: 1.028571
Total energy: -322.179288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.179288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.254221 (E_RNA)
where:
Base-Base interactions energy: -230.425
where: short stacking energy: -96.069
Base-Backbone interact. energy: -0.761
local terms energy: -91.068213
where:
bonds (distance) C4'-P energy: -12.028
bonds (distance) P-C4' energy: -19.875
flat angles C4'-P-C4' energy: -20.331
flat angles P-C4'-P energy: -14.063
tors. eta vs tors. theta energy: -24.771
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: 1
=====================================
Write number: 498
Temperature: 1.092857
Total energy: -305.449606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.449606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.512391 (E_RNA)
where:
Base-Base interactions energy: -214.840
where: short stacking energy: -84.776
Base-Backbone interact. energy: -1.223
local terms energy: -89.449137
where:
bonds (distance) C4'-P energy: -16.917
bonds (distance) P-C4' energy: -16.445
flat angles C4'-P-C4' energy: -21.969
flat angles P-C4'-P energy: -14.068
tors. eta vs tors. theta energy: -20.051
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: 5, replica: 8
=====================================
Write number: 498
Temperature: 1.157143
Total energy: -297.275239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.275239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.380889 (E_RNA)
where:
Base-Base interactions energy: -212.534
where: short stacking energy: -78.471
Base-Backbone interact. energy: -0.012
local terms energy: -84.835377
where:
bonds (distance) C4'-P energy: -18.858
bonds (distance) P-C4' energy: -22.157
flat angles C4'-P-C4' energy: -18.029
flat angles P-C4'-P energy: -9.055
tors. eta vs tors. theta energy: -16.737
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: 5
=====================================
Write number: 498
Temperature: 1.221429
Total energy: -282.577298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.577298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.708395 (E_RNA)
where:
Base-Base interactions energy: -204.145
where: short stacking energy: -74.566
Base-Backbone interact. energy: -0.560
local terms energy: -78.002826
where:
bonds (distance) C4'-P energy: -13.369
bonds (distance) P-C4' energy: -19.071
flat angles C4'-P-C4' energy: -15.066
flat angles P-C4'-P energy: -14.812
tors. eta vs tors. theta energy: -15.685
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: 2
=====================================
Write number: 498
Temperature: 1.285714
Total energy: -268.473721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.473721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.533530 (E_RNA)
where:
Base-Base interactions energy: -186.949
where: short stacking energy: -70.769
Base-Backbone interact. energy: -0.737
local terms energy: -80.847202
where:
bonds (distance) C4'-P energy: -14.047
bonds (distance) P-C4' energy: -18.585
flat angles C4'-P-C4' energy: -17.981
flat angles P-C4'-P energy: -14.549
tors. eta vs tors. theta energy: -15.686
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: 8, replica: 7
=====================================
Write number: 498
Temperature: 1.350000
Total energy: -283.602277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.602277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.228951 (E_RNA)
where:
Base-Base interactions energy: -204.861
where: short stacking energy: -84.070
Base-Backbone interact. energy: -0.383
local terms energy: -78.984327
where:
bonds (distance) C4'-P energy: -16.797
bonds (distance) P-C4' energy: -12.198
flat angles C4'-P-C4' energy: -14.171
flat angles P-C4'-P energy: -12.747
tors. eta vs tors. theta energy: -23.072
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 499
Temperature: 0.900000
Total energy: -348.593474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.593474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.602388 (E_RNA)
where:
Base-Base interactions energy: -249.035
where: short stacking energy: -96.539
Base-Backbone interact. energy: 1.784
local terms energy: -101.351864
where:
bonds (distance) C4'-P energy: -19.148
bonds (distance) P-C4' energy: -19.669
flat angles C4'-P-C4' energy: -20.416
flat angles P-C4'-P energy: -18.430
tors. eta vs tors. theta energy: -23.689
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: 3
=====================================
Write number: 499
Temperature: 0.964286
Total energy: -338.553712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.553712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.583367 (E_RNA)
where:
Base-Base interactions energy: -241.654
where: short stacking energy: -97.195
Base-Backbone interact. energy: -0.724
local terms energy: -96.204797
where:
bonds (distance) C4'-P energy: -19.240
bonds (distance) P-C4' energy: -18.578
flat angles C4'-P-C4' energy: -21.942
flat angles P-C4'-P energy: -12.691
tors. eta vs tors. theta energy: -23.753
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: 499
Temperature: 1.028571
Total energy: -312.620466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.620466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.647434 (E_RNA)
where:
Base-Base interactions energy: -222.021
where: short stacking energy: -83.449
Base-Backbone interact. energy: 0.049
local terms energy: -90.675183
where:
bonds (distance) C4'-P energy: -17.910
bonds (distance) P-C4' energy: -15.651
flat angles C4'-P-C4' energy: -20.969
flat angles P-C4'-P energy: -13.094
tors. eta vs tors. theta energy: -23.050
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: 1
=====================================
Write number: 499
Temperature: 1.092857
Total energy: -299.347244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.347244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.408499 (E_RNA)
where:
Base-Base interactions energy: -208.589
where: short stacking energy: -79.551
Base-Backbone interact. energy: -0.696
local terms energy: -90.122980
where:
bonds (distance) C4'-P energy: -17.377
bonds (distance) P-C4' energy: -18.627
flat angles C4'-P-C4' energy: -20.879
flat angles P-C4'-P energy: -14.051
tors. eta vs tors. theta energy: -19.189
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: 8
=====================================
Write number: 499
Temperature: 1.157143
Total energy: -294.065137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.065137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.065137 (E_RNA)
where:
Base-Base interactions energy: -212.734
where: short stacking energy: -79.577
Base-Backbone interact. energy: -1.438
local terms energy: -79.893295
where:
bonds (distance) C4'-P energy: -11.947
bonds (distance) P-C4' energy: -17.754
flat angles C4'-P-C4' energy: -21.044
flat angles P-C4'-P energy: -11.729
tors. eta vs tors. theta energy: -17.419
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: 499
Temperature: 1.221429
Total energy: -292.050752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.050752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.116646 (E_RNA)
where:
Base-Base interactions energy: -214.370
where: short stacking energy: -80.040
Base-Backbone interact. energy: -0.462
local terms energy: -77.284975
where:
bonds (distance) C4'-P energy: -12.158
bonds (distance) P-C4' energy: -18.432
flat angles C4'-P-C4' energy: -16.469
flat angles P-C4'-P energy: -13.576
tors. eta vs tors. theta energy: -16.650
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: 5
=====================================
Write number: 499
Temperature: 1.285714
Total energy: -276.177669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.177669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.257418 (E_RNA)
where:
Base-Base interactions energy: -207.338
where: short stacking energy: -78.145
Base-Backbone interact. energy: -0.476
local terms energy: -68.443365
where:
bonds (distance) C4'-P energy: -7.913
bonds (distance) P-C4' energy: -11.551
flat angles C4'-P-C4' energy: -18.090
flat angles P-C4'-P energy: -12.618
tors. eta vs tors. theta energy: -18.272
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: 8, replica: 7
=====================================
Write number: 499
Temperature: 1.350000
Total energy: -282.485679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.485679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.596309 (E_RNA)
where:
Base-Base interactions energy: -197.575
where: short stacking energy: -80.728
Base-Backbone interact. energy: -0.576
local terms energy: -84.444980
where:
bonds (distance) C4'-P energy: -19.849
bonds (distance) P-C4' energy: -18.815
flat angles C4'-P-C4' energy: -15.513
flat angles P-C4'-P energy: -8.465
tors. eta vs tors. theta energy: -21.803
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: 1, replica: 4
=====================================
Write number: 500
Temperature: 0.900000
Total energy: -349.537059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.537059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.609763 (E_RNA)
where:
Base-Base interactions energy: -255.022
where: short stacking energy: -100.527
Base-Backbone interact. energy: 1.458
local terms energy: -96.046549
where:
bonds (distance) C4'-P energy: -16.430
bonds (distance) P-C4' energy: -20.387
flat angles C4'-P-C4' energy: -20.862
flat angles P-C4'-P energy: -15.291
tors. eta vs tors. theta energy: -23.076
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: 3
=====================================
Write number: 500
Temperature: 0.964286
Total energy: -317.997233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.997233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.067947 (E_RNA)
where:
Base-Base interactions energy: -225.448
where: short stacking energy: -88.075
Base-Backbone interact. energy: -0.622
local terms energy: -91.997882
where:
bonds (distance) C4'-P energy: -20.283
bonds (distance) P-C4' energy: -21.194
flat angles C4'-P-C4' energy: -14.840
flat angles P-C4'-P energy: -12.243
tors. eta vs tors. theta energy: -23.437
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: 6
=====================================
Write number: 500
Temperature: 1.028571
Total energy: -304.888218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.888218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.001613 (E_RNA)
where:
Base-Base interactions energy: -216.468
where: short stacking energy: -83.638
Base-Backbone interact. energy: -0.388
local terms energy: -88.145698
where:
bonds (distance) C4'-P energy: -15.390
bonds (distance) P-C4' energy: -20.968
flat angles C4'-P-C4' energy: -19.393
flat angles P-C4'-P energy: -11.938
tors. eta vs tors. theta energy: -20.457
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: 1
=====================================
Write number: 500
Temperature: 1.092857
Total energy: -283.760930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.760930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.013127 (E_RNA)
where:
Base-Base interactions energy: -204.769
where: short stacking energy: -85.319
Base-Backbone interact. energy: -0.584
local terms energy: -78.659475
where:
bonds (distance) C4'-P energy: -16.532
bonds (distance) P-C4' energy: -18.729
flat angles C4'-P-C4' energy: -14.012
flat angles P-C4'-P energy: -11.983
tors. eta vs tors. theta energy: -17.404
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: 5, replica: 2
=====================================
Write number: 500
Temperature: 1.157143
Total energy: -290.799668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.799668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.173576 (E_RNA)
where:
Base-Base interactions energy: -212.141
where: short stacking energy: -82.994
Base-Backbone interact. energy: -0.214
local terms energy: -78.818234
where:
bonds (distance) C4'-P energy: -17.853
bonds (distance) P-C4' energy: -12.606
flat angles C4'-P-C4' energy: -14.611
flat angles P-C4'-P energy: -11.319
tors. eta vs tors. theta energy: -22.429
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: 8
=====================================
Write number: 500
Temperature: 1.221429
Total energy: -291.759839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.759839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.026382 (E_RNA)
where:
Base-Base interactions energy: -202.839
where: short stacking energy: -75.226
Base-Backbone interact. energy: -0.826
local terms energy: -88.361188
where:
bonds (distance) C4'-P energy: -19.808
bonds (distance) P-C4' energy: -15.215
flat angles C4'-P-C4' energy: -18.950
flat angles P-C4'-P energy: -16.228
tors. eta vs tors. theta energy: -18.160
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: 7
=====================================
Write number: 500
Temperature: 1.285714
Total energy: -290.513619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.513619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.822766 (E_RNA)
where:
Base-Base interactions energy: -214.170
where: short stacking energy: -89.652
Base-Backbone interact. energy: -0.120
local terms energy: -76.532310
where:
bonds (distance) C4'-P energy: -11.076
bonds (distance) P-C4' energy: -12.573
flat angles C4'-P-C4' energy: -20.057
flat angles P-C4'-P energy: -9.160
tors. eta vs tors. theta energy: -23.665
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: 8, replica: 5
=====================================
Write number: 500
Temperature: 1.350000
Total energy: -263.937770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.937770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.315251 (E_RNA)
where:
Base-Base interactions energy: -196.235
where: short stacking energy: -74.140
Base-Backbone interact. energy: -0.744
local terms energy: -67.336788
where:
bonds (distance) C4'-P energy: -11.801
bonds (distance) P-C4' energy: -17.157
flat angles C4'-P-C4' energy: -6.558
flat angles P-C4'-P energy: -14.374
tors. eta vs tors. theta energy: -17.447
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 501
Temperature: 0.900000
Total energy: -339.114082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.114082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.128312 (E_RNA)
where:
Base-Base interactions energy: -244.296
where: short stacking energy: -98.070
Base-Backbone interact. energy: 0.474
local terms energy: -95.306503
where:
bonds (distance) C4'-P energy: -22.349
bonds (distance) P-C4' energy: -18.390
flat angles C4'-P-C4' energy: -19.276
flat angles P-C4'-P energy: -10.845
tors. eta vs tors. theta energy: -24.446
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: 6
=====================================
Write number: 501
Temperature: 0.964286
Total energy: -311.967715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.967715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.068284 (E_RNA)
where:
Base-Base interactions energy: -219.666
where: short stacking energy: -86.231
Base-Backbone interact. energy: -0.607
local terms energy: -91.795361
where:
bonds (distance) C4'-P energy: -20.469
bonds (distance) P-C4' energy: -13.613
flat angles C4'-P-C4' energy: -20.749
flat angles P-C4'-P energy: -16.526
tors. eta vs tors. theta energy: -20.438
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: 3
=====================================
Write number: 501
Temperature: 1.028571
Total energy: -332.964466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.964466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.524451 (E_RNA)
where:
Base-Base interactions energy: -239.514
where: short stacking energy: -97.368
Base-Backbone interact. energy: -0.239
local terms energy: -93.771106
where:
bonds (distance) C4'-P energy: -17.037
bonds (distance) P-C4' energy: -19.722
flat angles C4'-P-C4' energy: -19.988
flat angles P-C4'-P energy: -13.117
tors. eta vs tors. theta energy: -23.906
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 501
Temperature: 1.092857
Total energy: -296.072031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.072031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.129504 (E_RNA)
where:
Base-Base interactions energy: -214.775
where: short stacking energy: -77.597
Base-Backbone interact. energy: -0.161
local terms energy: -81.193666
where:
bonds (distance) C4'-P energy: -14.403
bonds (distance) P-C4' energy: -18.588
flat angles C4'-P-C4' energy: -13.648
flat angles P-C4'-P energy: -14.640
tors. eta vs tors. theta energy: -19.916
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: 1
=====================================
Write number: 501
Temperature: 1.157143
Total energy: -282.741868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.741868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.903801 (E_RNA)
where:
Base-Base interactions energy: -200.539
where: short stacking energy: -73.842
Base-Backbone interact. energy: -0.349
local terms energy: -82.014931
where:
bonds (distance) C4'-P energy: -14.370
bonds (distance) P-C4' energy: -22.588
flat angles C4'-P-C4' energy: -19.158
flat angles P-C4'-P energy: -10.152
tors. eta vs tors. theta energy: -15.747
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: 6, replica: 8
=====================================
Write number: 501
Temperature: 1.221429
Total energy: -276.836408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.836408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.148191 (E_RNA)
where:
Base-Base interactions energy: -195.819
where: short stacking energy: -67.407
Base-Backbone interact. energy: -1.892
local terms energy: -79.436859
where:
bonds (distance) C4'-P energy: -18.309
bonds (distance) P-C4' energy: -19.733
flat angles C4'-P-C4' energy: -21.300
flat angles P-C4'-P energy: -11.026
tors. eta vs tors. theta energy: -9.069
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: 7
=====================================
Write number: 501
Temperature: 1.285714
Total energy: -295.369525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.369525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.568033 (E_RNA)
where:
Base-Base interactions energy: -224.661
where: short stacking energy: -84.420
Base-Backbone interact. energy: -0.334
local terms energy: -70.572779
where:
bonds (distance) C4'-P energy: -8.580
bonds (distance) P-C4' energy: -14.519
flat angles C4'-P-C4' energy: -13.856
flat angles P-C4'-P energy: -10.252
tors. eta vs tors. theta energy: -23.367
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: 8, replica: 5
=====================================
Write number: 501
Temperature: 1.350000
Total energy: -290.970356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.970356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.170444 (E_RNA)
where:
Base-Base interactions energy: -209.842
where: short stacking energy: -79.475
Base-Backbone interact. energy: 0.506
local terms energy: -81.833711
where:
bonds (distance) C4'-P energy: -13.208
bonds (distance) P-C4' energy: -21.359
flat angles C4'-P-C4' energy: -14.829
flat angles P-C4'-P energy: -15.255
tors. eta vs tors. theta energy: -17.183
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)
replica 4 ended at temp. level: 1, temp: 0.900000
for this replica:
moves confirmed at first: 1494216
moves confirmed later: 1661696
all moves confirmed: 3155912
percent of confirmed moves: 3.944890
current total energy: -329.171480
recalc. total energy: -329.171480
replica 6 ended at temp. level: 2, temp: 0.964286
for this replica:
moves confirmed at first: 1581385
moves confirmed later: 1760357
all moves confirmed: 3341742
percent of confirmed moves: 4.177177
current total energy: -290.963675
recalc. total energy: -290.963675
replica 3 ended at temp. level: 3, temp: 1.028571
for this replica:
moves confirmed at first: 1726206
moves confirmed later: 1946639
all moves confirmed: 3672845
percent of confirmed moves: 4.591056
current total energy: -327.826838
recalc. total energy: -327.826838
replica 2 ended at temp. level: 4, temp: 1.092857
for this replica:
moves confirmed at first: 1643052
moves confirmed later: 1840581
all moves confirmed: 3483633
percent of confirmed moves: 4.354541
current total energy: -263.267774
recalc. total energy: -263.267774
replica 1 ended at temp. level: 5, temp: 1.157143
for this replica:
moves confirmed at first: 1515134
moves confirmed later: 1691141
all moves confirmed: 3206275
percent of confirmed moves: 4.007844
current total energy: -254.717393
recalc. total energy: -254.717393
replica 8 ended at temp. level: 6, temp: 1.221429
for this replica:
moves confirmed at first: 1358415
moves confirmed later: 1486805
all moves confirmed: 2845220
percent of confirmed moves: 3.556525
current total energy: -238.433458
recalc. total energy: -238.433458
replica 5 ended at temp. level: 7, temp: 1.285714
for this replica:
moves confirmed at first: 1379401
moves confirmed later: 1513066
all moves confirmed: 2892467
percent of confirmed moves: 3.615584
current total energy: -255.650707
recalc. total energy: -255.650707
replica 7 ended at temp. level: 8, temp: 1.350000
for this replica:
moves confirmed at first: 1614124
moves confirmed later: 1810170
all moves confirmed: 3424294
percent of confirmed moves: 4.280367
current total energy: -283.249511
recalc. total energy: -283.249511
out arg RESULTS//1/Viral_RNA_Psedoknot-ef23c7cc_01
Time of doing 800000 iterations: 637.916 seconds