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-4a9729a9/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-4a9729a9/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-4a9729a9/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-4a9729a9/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-4a9729a9/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-4a9729a9/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-4a9729a9/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-4a9729a9/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-4a9729a9/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-4a9729a9/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-4a9729a9/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-4a9729a9/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-4a9729a9/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-4a9729a9/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-4a9729a9/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-4a9729a9/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: 4
=====================================
Write number: 4
Temperature: 1.157143
Total energy: -150.531173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.531173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.525835 (E_RNA)
where:
Base-Base interactions energy: -110.066
where: short stacking energy: -37.899
Base-Backbone interact. energy: 0.044
local terms energy: -57.503447
where:
bonds (distance) C4'-P energy: -15.509
bonds (distance) P-C4' energy: -18.371
flat angles C4'-P-C4' energy: -7.945
flat angles P-C4'-P energy: -8.410
tors. eta vs tors. theta energy: -7.267
Dist. restrs. and SS energy: 16.995 (S_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: 4
Temperature: 1.221429
Total energy: -108.841719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.841719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.104685 (E_RNA)
where:
Base-Base interactions energy: -58.992
where: short stacking energy: -25.991
Base-Backbone interact. energy: 2.037
local terms energy: -62.150390
where:
bonds (distance) C4'-P energy: -18.594
bonds (distance) P-C4' energy: -18.561
flat angles C4'-P-C4' energy: -15.440
flat angles P-C4'-P energy: -9.061
tors. eta vs tors. theta energy: -0.494
Dist. restrs. and SS energy: 10.263 (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: 8
=====================================
Write number: 4
Temperature: 1.285714
Total energy: -103.238784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.238784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.397194 (E_RNA)
where:
Base-Base interactions energy: -63.121
where: short stacking energy: -17.482
Base-Backbone interact. energy: -0.270
local terms energy: -53.005761
where:
bonds (distance) C4'-P energy: -17.245
bonds (distance) P-C4' energy: -17.004
flat angles C4'-P-C4' energy: -14.842
flat angles P-C4'-P energy: -7.863
tors. eta vs tors. theta energy: 3.949
Dist. restrs. and SS energy: 13.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -103.838831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.838831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.131308 (E_RNA)
where:
Base-Base interactions energy: -65.385
where: short stacking energy: -29.986
Base-Backbone interact. energy: -0.596
local terms energy: -54.149762
where:
bonds (distance) C4'-P energy: -16.138
bonds (distance) P-C4' energy: -15.370
flat angles C4'-P-C4' energy: -13.336
flat angles P-C4'-P energy: -11.141
tors. eta vs tors. theta energy: 1.836
Dist. restrs. and SS energy: 16.292 (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: 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: 4
=====================================
Write number: 5
Temperature: 1.092857
Total energy: -189.147904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.147904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.377499 (E_RNA)
where:
Base-Base interactions energy: -125.126
where: short stacking energy: -51.918
Base-Backbone interact. energy: -1.060
local terms energy: -78.191149
where:
bonds (distance) C4'-P energy: -16.694
bonds (distance) P-C4' energy: -21.099
flat angles C4'-P-C4' energy: -13.381
flat angles P-C4'-P energy: -16.694
tors. eta vs tors. theta energy: -10.323
Dist. restrs. and SS energy: 15.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 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: 6
=====================================
Write number: 5
Temperature: 1.221429
Total energy: -163.507268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.507268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.864477 (E_RNA)
where:
Base-Base interactions energy: -106.547
where: short stacking energy: -40.315
Base-Backbone interact. energy: -1.198
local terms energy: -69.119368
where:
bonds (distance) C4'-P energy: -16.262
bonds (distance) P-C4' energy: -19.933
flat angles C4'-P-C4' energy: -16.871
flat angles P-C4'-P energy: -13.566
tors. eta vs tors. theta energy: -2.487
Dist. restrs. and SS energy: 13.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 5
Temperature: 1.285714
Total energy: -93.331682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.331682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.077120 (E_RNA)
where:
Base-Base interactions energy: -57.060
where: short stacking energy: -34.643
Base-Backbone interact. energy: -0.144
local terms energy: -52.873526
where:
bonds (distance) C4'-P energy: -16.694
bonds (distance) P-C4' energy: -14.061
flat angles C4'-P-C4' energy: -12.577
flat angles P-C4'-P energy: -4.963
tors. eta vs tors. theta energy: -4.579
Dist. restrs. and SS energy: 16.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -121.614817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.614817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.926154 (E_RNA)
where:
Base-Base interactions energy: -76.140
where: short stacking energy: -36.840
Base-Backbone interact. energy: 0.137
local terms energy: -58.923103
where:
bonds (distance) C4'-P energy: -14.836
bonds (distance) P-C4' energy: -14.471
flat angles C4'-P-C4' energy: -6.334
flat angles P-C4'-P energy: -13.014
tors. eta vs tors. theta energy: -10.268
Dist. restrs. and SS energy: 13.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -240.329475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.329475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.869599 (E_RNA)
where:
Base-Base interactions energy: -157.157
where: short stacking energy: -75.398
Base-Backbone interact. energy: -1.309
local terms energy: -88.403811
where:
bonds (distance) C4'-P energy: -20.238
bonds (distance) P-C4' energy: -18.293
flat angles C4'-P-C4' energy: -18.834
flat angles P-C4'-P energy: -15.689
tors. eta vs tors. theta energy: -15.350
Dist. restrs. and SS energy: 6.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 6
Temperature: 0.964286
Total energy: -244.154831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.154831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.732311 (E_RNA)
where:
Base-Base interactions energy: -170.616
where: short stacking energy: -53.708
Base-Backbone interact. energy: -0.022
local terms energy: -74.094037
where:
bonds (distance) C4'-P energy: -19.881
bonds (distance) P-C4' energy: -16.046
flat angles C4'-P-C4' energy: -18.599
flat angles P-C4'-P energy: -13.840
tors. eta vs tors. theta energy: -5.729
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 6
Temperature: 1.028571
Total energy: -219.864328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.864328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.882885 (E_RNA)
where:
Base-Base interactions energy: -151.446
where: short stacking energy: -66.564
Base-Backbone interact. energy: -0.249
local terms energy: -79.188152
where:
bonds (distance) C4'-P energy: -14.230
bonds (distance) P-C4' energy: -23.079
flat angles C4'-P-C4' energy: -15.236
flat angles P-C4'-P energy: -13.119
tors. eta vs tors. theta energy: -13.525
Dist. restrs. and SS energy: 11.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 6
Temperature: 1.092857
Total energy: -166.337004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.337004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.578962 (E_RNA)
where:
Base-Base interactions energy: -116.312
where: short stacking energy: -44.200
Base-Backbone interact. energy: -1.057
local terms energy: -60.210012
where:
bonds (distance) C4'-P energy: -18.431
bonds (distance) P-C4' energy: -17.766
flat angles C4'-P-C4' energy: -15.721
flat angles P-C4'-P energy: -3.229
tors. eta vs tors. theta energy: -5.063
Dist. restrs. and SS energy: 11.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 6
Temperature: 1.157143
Total energy: -185.303986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.303986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.090257 (E_RNA)
where:
Base-Base interactions energy: -115.074
where: short stacking energy: -50.828
Base-Backbone interact. energy: 1.057
local terms energy: -79.073869
where:
bonds (distance) C4'-P energy: -15.626
bonds (distance) P-C4' energy: -21.915
flat angles C4'-P-C4' energy: -17.843
flat angles P-C4'-P energy: -14.234
tors. eta vs tors. theta energy: -9.455
Dist. restrs. and SS energy: 7.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 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: 7
=====================================
Write number: 6
Temperature: 1.285714
Total energy: -147.807018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.807018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.385743 (E_RNA)
where:
Base-Base interactions energy: -96.506
where: short stacking energy: -38.598
Base-Backbone interact. energy: -0.372
local terms energy: -55.507817
where:
bonds (distance) C4'-P energy: -15.813
bonds (distance) P-C4' energy: -14.677
flat angles C4'-P-C4' energy: -13.890
flat angles P-C4'-P energy: -9.757
tors. eta vs tors. theta energy: -1.372
Dist. restrs. and SS energy: 4.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -98.624545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.624545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.123273 (E_RNA)
where:
Base-Base interactions energy: -57.840
where: short stacking energy: -27.292
Base-Backbone interact. energy: 0.292
local terms energy: -50.575958
where:
bonds (distance) C4'-P energy: -13.842
bonds (distance) P-C4' energy: -19.615
flat angles C4'-P-C4' energy: -11.292
flat angles P-C4'-P energy: -8.540
tors. eta vs tors. theta energy: 2.712
Dist. restrs. and SS energy: 9.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -233.778081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.778081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.105635 (E_RNA)
where:
Base-Base interactions energy: -156.458
where: short stacking energy: -72.992
Base-Backbone interact. energy: -0.610
local terms energy: -83.038322
where:
bonds (distance) C4'-P energy: -14.015
bonds (distance) P-C4' energy: -20.090
flat angles C4'-P-C4' energy: -18.875
flat angles P-C4'-P energy: -14.351
tors. eta vs tors. theta energy: -15.707
Dist. restrs. and SS energy: 6.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 7
Temperature: 0.964286
Total energy: -239.778905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.778905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.154402 (E_RNA)
where:
Base-Base interactions energy: -158.816
where: short stacking energy: -76.092
Base-Backbone interact. energy: -0.802
local terms energy: -89.536517
where:
bonds (distance) C4'-P energy: -19.419
bonds (distance) P-C4' energy: -18.695
flat angles C4'-P-C4' energy: -18.058
flat angles P-C4'-P energy: -16.963
tors. eta vs tors. theta energy: -16.401
Dist. restrs. and SS energy: 9.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 7
Temperature: 1.028571
Total energy: -229.369373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.369373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.479526 (E_RNA)
where:
Base-Base interactions energy: -166.344
where: short stacking energy: -53.743
Base-Backbone interact. energy: -0.045
local terms energy: -64.091101
where:
bonds (distance) C4'-P energy: -13.728
bonds (distance) P-C4' energy: -18.868
flat angles C4'-P-C4' energy: -17.426
flat angles P-C4'-P energy: -8.448
tors. eta vs tors. theta energy: -5.622
Dist. restrs. and SS energy: 1.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 7
Temperature: 1.092857
Total energy: -202.261379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.261379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.666409 (E_RNA)
where:
Base-Base interactions energy: -136.830
where: short stacking energy: -60.091
Base-Backbone interact. energy: -0.255
local terms energy: -80.581225
where:
bonds (distance) C4'-P energy: -19.136
bonds (distance) P-C4' energy: -19.099
flat angles C4'-P-C4' energy: -18.038
flat angles P-C4'-P energy: -10.888
tors. eta vs tors. theta energy: -13.420
Dist. restrs. and SS energy: 15.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 7
Temperature: 1.157143
Total energy: -170.318828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.318828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.925340 (E_RNA)
where:
Base-Base interactions energy: -116.986
where: short stacking energy: -47.490
Base-Backbone interact. energy: -0.594
local terms energy: -62.345372
where:
bonds (distance) C4'-P energy: -14.492
bonds (distance) P-C4' energy: -17.885
flat angles C4'-P-C4' energy: -15.012
flat angles P-C4'-P energy: -10.963
tors. eta vs tors. theta energy: -3.994
Dist. restrs. and SS energy: 9.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 7
Temperature: 1.221429
Total energy: -181.861629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.861629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.670564 (E_RNA)
where:
Base-Base interactions energy: -133.843
where: short stacking energy: -53.253
Base-Backbone interact. energy: 1.438
local terms energy: -53.265046
where:
bonds (distance) C4'-P energy: -18.638
bonds (distance) P-C4' energy: -14.506
flat angles C4'-P-C4' energy: -10.444
flat angles P-C4'-P energy: 2.531
tors. eta vs tors. theta energy: -12.208
Dist. restrs. and SS energy: 3.809 (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: 5
=====================================
Write number: 7
Temperature: 1.285714
Total energy: -112.546884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.546884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.631903 (E_RNA)
where:
Base-Base interactions energy: -56.537
where: short stacking energy: -22.918
Base-Backbone interact. energy: -0.141
local terms energy: -63.953857
where:
bonds (distance) C4'-P energy: -17.458
bonds (distance) P-C4' energy: -17.867
flat angles C4'-P-C4' energy: -19.904
flat angles P-C4'-P energy: -11.760
tors. eta vs tors. theta energy: 3.035
Dist. restrs. and SS energy: 8.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -97.235810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.235810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.817748 (E_RNA)
where:
Base-Base interactions energy: -65.691
where: short stacking energy: -27.986
Base-Backbone interact. energy: -1.160
local terms energy: -39.966334
where:
bonds (distance) C4'-P energy: -10.346
bonds (distance) P-C4' energy: -17.115
flat angles C4'-P-C4' energy: -9.320
flat angles P-C4'-P energy: -5.226
tors. eta vs tors. theta energy: 2.041
Dist. restrs. and SS energy: 9.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -242.413281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.413281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.714123 (E_RNA)
where:
Base-Base interactions energy: -162.382
where: short stacking energy: -81.150
Base-Backbone interact. energy: -0.223
local terms energy: -90.109188
where:
bonds (distance) C4'-P energy: -21.380
bonds (distance) P-C4' energy: -18.575
flat angles C4'-P-C4' energy: -19.928
flat angles P-C4'-P energy: -14.094
tors. eta vs tors. theta energy: -16.132
Dist. restrs. and SS energy: 10.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 8
Temperature: 0.964286
Total energy: -249.340366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.340366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.890633 (E_RNA)
where:
Base-Base interactions energy: -171.020
where: short stacking energy: -73.231
Base-Backbone interact. energy: -0.879
local terms energy: -82.991955
where:
bonds (distance) C4'-P energy: -19.451
bonds (distance) P-C4' energy: -15.473
flat angles C4'-P-C4' energy: -18.418
flat angles P-C4'-P energy: -12.567
tors. eta vs tors. theta energy: -17.083
Dist. restrs. and SS energy: 5.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 8
Temperature: 1.028571
Total energy: -206.555679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.555679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.303155 (E_RNA)
where:
Base-Base interactions energy: -136.668
where: short stacking energy: -57.548
Base-Backbone interact. energy: -0.418
local terms energy: -79.217850
where:
bonds (distance) C4'-P energy: -19.057
bonds (distance) P-C4' energy: -22.374
flat angles C4'-P-C4' energy: -21.294
flat angles P-C4'-P energy: -10.778
tors. eta vs tors. theta energy: -5.714
Dist. restrs. and SS energy: 9.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 8
Temperature: 1.092857
Total energy: -205.333593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.333593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.734885 (E_RNA)
where:
Base-Base interactions energy: -142.402
where: short stacking energy: -48.291
Base-Backbone interact. energy: 1.073
local terms energy: -66.405641
where:
bonds (distance) C4'-P energy: -12.744
bonds (distance) P-C4' energy: -18.357
flat angles C4'-P-C4' energy: -18.563
flat angles P-C4'-P energy: -15.532
tors. eta vs tors. theta energy: -1.210
Dist. restrs. and SS energy: 2.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 8
Temperature: 1.157143
Total energy: -186.456512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.456512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.648141 (E_RNA)
where:
Base-Base interactions energy: -130.941
where: short stacking energy: -57.146
Base-Backbone interact. energy: -0.207
local terms energy: -56.500085
where:
bonds (distance) C4'-P energy: -9.871
bonds (distance) P-C4' energy: -16.455
flat angles C4'-P-C4' energy: -12.912
flat angles P-C4'-P energy: -4.267
tors. eta vs tors. theta energy: -12.995
Dist. restrs. and SS energy: 1.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 8
Temperature: 1.221429
Total energy: -152.131640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.131640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.800314 (E_RNA)
where:
Base-Base interactions energy: -96.630
where: short stacking energy: -34.437
Base-Backbone interact. energy: -1.208
local terms energy: -60.962383
where:
bonds (distance) C4'-P energy: -16.661
bonds (distance) P-C4' energy: -18.863
flat angles C4'-P-C4' energy: -8.632
flat angles P-C4'-P energy: -13.987
tors. eta vs tors. theta energy: -2.820
Dist. restrs. and SS energy: 6.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 8
Temperature: 1.285714
Total energy: -109.223417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.223417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.087536 (E_RNA)
where:
Base-Base interactions energy: -55.264
where: short stacking energy: -18.845
Base-Backbone interact. energy: -0.312
local terms energy: -60.511335
where:
bonds (distance) C4'-P energy: -17.156
bonds (distance) P-C4' energy: -20.992
flat angles C4'-P-C4' energy: -16.122
flat angles P-C4'-P energy: -6.769
tors. eta vs tors. theta energy: 0.528
Dist. restrs. and SS energy: 6.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 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: 4
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -248.936746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.936746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.458134 (E_RNA)
where:
Base-Base interactions energy: -162.969
where: short stacking energy: -64.036
Base-Backbone interact. energy: -0.037
local terms energy: -88.451984
where:
bonds (distance) C4'-P energy: -18.673
bonds (distance) P-C4' energy: -21.880
flat angles C4'-P-C4' energy: -17.109
flat angles P-C4'-P energy: -12.897
tors. eta vs tors. theta energy: -17.893
Dist. restrs. and SS energy: 2.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 9
Temperature: 0.964286
Total energy: -258.613290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.613290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.333559 (E_RNA)
where:
Base-Base interactions energy: -183.999
where: short stacking energy: -77.211
Base-Backbone interact. energy: -1.037
local terms energy: -78.297174
where:
bonds (distance) C4'-P energy: -13.889
bonds (distance) P-C4' energy: -14.027
flat angles C4'-P-C4' energy: -22.375
flat angles P-C4'-P energy: -9.540
tors. eta vs tors. theta energy: -18.467
Dist. restrs. and SS energy: 4.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 9
Temperature: 1.028571
Total energy: -210.128400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.128400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.401778 (E_RNA)
where:
Base-Base interactions energy: -138.046
where: short stacking energy: -61.120
Base-Backbone interact. energy: -0.910
local terms energy: -73.445248
where:
bonds (distance) C4'-P energy: -20.131
bonds (distance) P-C4' energy: -17.761
flat angles C4'-P-C4' energy: -21.055
flat angles P-C4'-P energy: -3.843
tors. eta vs tors. theta energy: -10.655
Dist. restrs. and SS energy: 2.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 9
Temperature: 1.092857
Total energy: -247.183691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.183691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.349910 (E_RNA)
where:
Base-Base interactions energy: -170.106
where: short stacking energy: -70.183
Base-Backbone interact. energy: -0.054
local terms energy: -78.189376
where:
bonds (distance) C4'-P energy: -14.972
bonds (distance) P-C4' energy: -17.704
flat angles C4'-P-C4' energy: -19.691
flat angles P-C4'-P energy: -16.456
tors. eta vs tors. theta energy: -9.367
Dist. restrs. and SS energy: 1.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 9
Temperature: 1.157143
Total energy: -206.720899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.720899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.144864 (E_RNA)
where:
Base-Base interactions energy: -141.150
where: short stacking energy: -53.326
Base-Backbone interact. energy: -0.273
local terms energy: -66.722070
where:
bonds (distance) C4'-P energy: -16.142
bonds (distance) P-C4' energy: -15.059
flat angles C4'-P-C4' energy: -16.554
flat angles P-C4'-P energy: -5.238
tors. eta vs tors. theta energy: -13.730
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: 6, replica: 1
=====================================
Write number: 9
Temperature: 1.221429
Total energy: -157.100757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.100757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.870076 (E_RNA)
where:
Base-Base interactions energy: -100.353
where: short stacking energy: -27.232
Base-Backbone interact. energy: -0.483
local terms energy: -65.034696
where:
bonds (distance) C4'-P energy: -18.396
bonds (distance) P-C4' energy: -18.011
flat angles C4'-P-C4' energy: -13.969
flat angles P-C4'-P energy: -9.890
tors. eta vs tors. theta energy: -4.769
Dist. restrs. and SS energy: 8.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 9
Temperature: 1.285714
Total energy: -115.611832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.611832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.398148 (E_RNA)
where:
Base-Base interactions energy: -58.588
where: short stacking energy: -31.430
Base-Backbone interact. energy: -0.572
local terms energy: -64.237817
where:
bonds (distance) C4'-P energy: -17.186
bonds (distance) P-C4' energy: -18.483
flat angles C4'-P-C4' energy: -14.832
flat angles P-C4'-P energy: -9.253
tors. eta vs tors. theta energy: -4.484
Dist. restrs. and SS energy: 7.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 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: 4
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -253.299763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.299763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.402374 (E_RNA)
where:
Base-Base interactions energy: -166.361
where: short stacking energy: -71.697
Base-Backbone interact. energy: -0.126
local terms energy: -92.914639
where:
bonds (distance) C4'-P energy: -20.850
bonds (distance) P-C4' energy: -22.129
flat angles C4'-P-C4' energy: -20.633
flat angles P-C4'-P energy: -13.204
tors. eta vs tors. theta energy: -16.099
Dist. restrs. and SS energy: 6.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 10
Temperature: 0.964286
Total energy: -237.064664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.064664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.960003 (E_RNA)
where:
Base-Base interactions energy: -160.806
where: short stacking energy: -52.880
Base-Backbone interact. energy: 1.040
local terms energy: -81.194158
where:
bonds (distance) C4'-P energy: -20.075
bonds (distance) P-C4' energy: -20.379
flat angles C4'-P-C4' energy: -16.810
flat angles P-C4'-P energy: -8.497
tors. eta vs tors. theta energy: -15.433
Dist. restrs. and SS energy: 3.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 10
Temperature: 1.028571
Total energy: -240.025685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.025685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.327518 (E_RNA)
where:
Base-Base interactions energy: -170.471
where: short stacking energy: -64.159
Base-Backbone interact. energy: -0.396
local terms energy: -70.459788
where:
bonds (distance) C4'-P energy: -15.459
bonds (distance) P-C4' energy: -14.889
flat angles C4'-P-C4' energy: -19.489
flat angles P-C4'-P energy: -11.426
tors. eta vs tors. theta energy: -9.197
Dist. restrs. and SS energy: 1.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 10
Temperature: 1.092857
Total energy: -221.096809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.096809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.641918 (E_RNA)
where:
Base-Base interactions energy: -142.872
where: short stacking energy: -61.110
Base-Backbone interact. energy: -0.208
local terms energy: -80.562342
where:
bonds (distance) C4'-P energy: -16.180
bonds (distance) P-C4' energy: -21.063
flat angles C4'-P-C4' energy: -17.710
flat angles P-C4'-P energy: -13.959
tors. eta vs tors. theta energy: -11.650
Dist. restrs. and SS energy: 2.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 10
Temperature: 1.157143
Total energy: -210.584295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.584295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.247543 (E_RNA)
where:
Base-Base interactions energy: -142.634
where: short stacking energy: -69.374
Base-Backbone interact. energy: -0.805
local terms energy: -70.808752
where:
bonds (distance) C4'-P energy: -19.576
bonds (distance) P-C4' energy: -17.746
flat angles C4'-P-C4' energy: -14.956
flat angles P-C4'-P energy: -4.994
tors. eta vs tors. theta energy: -13.537
Dist. restrs. and SS energy: 3.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 10
Temperature: 1.221429
Total energy: -154.412506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.412506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.155013 (E_RNA)
where:
Base-Base interactions energy: -105.058
where: short stacking energy: -43.414
Base-Backbone interact. energy: 1.214
local terms energy: -61.311435
where:
bonds (distance) C4'-P energy: -17.016
bonds (distance) P-C4' energy: -14.596
flat angles C4'-P-C4' energy: -16.452
flat angles P-C4'-P energy: -8.645
tors. eta vs tors. theta energy: -4.602
Dist. restrs. and SS energy: 10.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 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: -106.015207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.015207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.868599 (E_RNA)
where:
Base-Base interactions energy: -60.359
where: short stacking energy: -37.833
Base-Backbone interact. energy: -0.143
local terms energy: -56.367077
where:
bonds (distance) C4'-P energy: -11.502
bonds (distance) P-C4' energy: -19.046
flat angles C4'-P-C4' energy: -16.150
flat angles P-C4'-P energy: -7.182
tors. eta vs tors. theta energy: -2.487
Dist. restrs. and SS energy: 10.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -266.265008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.265008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.617901 (E_RNA)
where:
Base-Base interactions energy: -184.338
where: short stacking energy: -84.311
Base-Backbone interact. energy: -0.447
local terms energy: -85.832575
where:
bonds (distance) C4'-P energy: -17.804
bonds (distance) P-C4' energy: -19.798
flat angles C4'-P-C4' energy: -19.008
flat angles P-C4'-P energy: -14.779
tors. eta vs tors. theta energy: -14.444
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: 2, replica: 2
=====================================
Write number: 11
Temperature: 0.964286
Total energy: -229.330712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.330712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.334859 (E_RNA)
where:
Base-Base interactions energy: -162.432
where: short stacking energy: -57.355
Base-Backbone interact. energy: -0.491
local terms energy: -69.412426
where:
bonds (distance) C4'-P energy: -13.995
bonds (distance) P-C4' energy: -20.031
flat angles C4'-P-C4' energy: -13.260
flat angles P-C4'-P energy: -8.536
tors. eta vs tors. theta energy: -13.590
Dist. restrs. and SS energy: 3.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 11
Temperature: 1.028571
Total energy: -242.539445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.539445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.742381 (E_RNA)
where:
Base-Base interactions energy: -168.597
where: short stacking energy: -63.999
Base-Backbone interact. energy: 0.075
local terms energy: -76.219920
where:
bonds (distance) C4'-P energy: -21.983
bonds (distance) P-C4' energy: -22.735
flat angles C4'-P-C4' energy: -11.973
flat angles P-C4'-P energy: -10.564
tors. eta vs tors. theta energy: -8.965
Dist. restrs. and SS energy: 2.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 11
Temperature: 1.092857
Total energy: -219.259877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.259877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.242547 (E_RNA)
where:
Base-Base interactions energy: -146.491
where: short stacking energy: -66.142
Base-Backbone interact. energy: -0.615
local terms energy: -78.137073
where:
bonds (distance) C4'-P energy: -20.286
bonds (distance) P-C4' energy: -16.079
flat angles C4'-P-C4' energy: -19.578
flat angles P-C4'-P energy: -11.693
tors. eta vs tors. theta energy: -10.502
Dist. restrs. and SS energy: 5.983 (S_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: -228.073035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.073035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.411292 (E_RNA)
where:
Base-Base interactions energy: -152.503
where: short stacking energy: -69.455
Base-Backbone interact. energy: -0.171
local terms energy: -78.737315
where:
bonds (distance) C4'-P energy: -12.651
bonds (distance) P-C4' energy: -19.309
flat angles C4'-P-C4' energy: -17.807
flat angles P-C4'-P energy: -11.383
tors. eta vs tors. theta energy: -17.586
Dist. restrs. and SS energy: 3.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 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: -140.153624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.153624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.466047 (E_RNA)
where:
Base-Base interactions energy: -96.742
where: short stacking energy: -34.895
Base-Backbone interact. energy: -0.296
local terms energy: -53.428192
where:
bonds (distance) C4'-P energy: -16.141
bonds (distance) P-C4' energy: -12.322
flat angles C4'-P-C4' energy: -15.903
flat angles P-C4'-P energy: -8.990
tors. eta vs tors. theta energy: -0.072
Dist. restrs. and SS energy: 10.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -169.059073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.059073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.872523 (E_RNA)
where:
Base-Base interactions energy: -114.678
where: short stacking energy: -56.939
Base-Backbone interact. energy: 1.273
local terms energy: -60.467629
where:
bonds (distance) C4'-P energy: -15.670
bonds (distance) P-C4' energy: -12.691
flat angles C4'-P-C4' energy: -15.172
flat angles P-C4'-P energy: -7.773
tors. eta vs tors. theta energy: -9.161
Dist. restrs. and SS energy: 4.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -264.081074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.081074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.013521 (E_RNA)
where:
Base-Base interactions energy: -193.230
where: short stacking energy: -87.169
Base-Backbone interact. energy: -0.154
local terms energy: -75.629781
where:
bonds (distance) C4'-P energy: -16.491
bonds (distance) P-C4' energy: -14.164
flat angles C4'-P-C4' energy: -14.299
flat angles P-C4'-P energy: -11.175
tors. eta vs tors. theta energy: -19.501
Dist. restrs. and SS energy: 4.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 12
Temperature: 0.964286
Total energy: -237.875764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.875764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.582856 (E_RNA)
where:
Base-Base interactions energy: -163.480
where: short stacking energy: -72.627
Base-Backbone interact. energy: -0.350
local terms energy: -85.752724
where:
bonds (distance) C4'-P energy: -18.167
bonds (distance) P-C4' energy: -18.456
flat angles C4'-P-C4' energy: -21.738
flat angles P-C4'-P energy: -11.570
tors. eta vs tors. theta energy: -15.822
Dist. restrs. and SS energy: 11.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 12
Temperature: 1.028571
Total energy: -230.648026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.648026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.492454 (E_RNA)
where:
Base-Base interactions energy: -162.653
where: short stacking energy: -68.055
Base-Backbone interact. energy: -0.495
local terms energy: -69.344316
where:
bonds (distance) C4'-P energy: -14.571
bonds (distance) P-C4' energy: -21.080
flat angles C4'-P-C4' energy: -17.055
flat angles P-C4'-P energy: -11.056
tors. eta vs tors. theta energy: -5.583
Dist. restrs. and SS energy: 1.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 12
Temperature: 1.092857
Total energy: -229.398772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.398772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.742658 (E_RNA)
where:
Base-Base interactions energy: -155.069
where: short stacking energy: -65.122
Base-Backbone interact. energy: 1.841
local terms energy: -80.514344
where:
bonds (distance) C4'-P energy: -17.831
bonds (distance) P-C4' energy: -19.233
flat angles C4'-P-C4' energy: -14.525
flat angles P-C4'-P energy: -12.916
tors. eta vs tors. theta energy: -16.009
Dist. restrs. and SS energy: 4.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 12
Temperature: 1.157143
Total energy: -241.627157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.627157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.268626 (E_RNA)
where:
Base-Base interactions energy: -167.965
where: short stacking energy: -65.829
Base-Backbone interact. energy: -0.289
local terms energy: -76.013911
where:
bonds (distance) C4'-P energy: -17.518
bonds (distance) P-C4' energy: -18.602
flat angles C4'-P-C4' energy: -17.733
flat angles P-C4'-P energy: -7.547
tors. eta vs tors. theta energy: -14.614
Dist. restrs. and SS energy: 2.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 12
Temperature: 1.221429
Total energy: -165.453978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.453978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.349048 (E_RNA)
where:
Base-Base interactions energy: -113.446
where: short stacking energy: -44.799
Base-Backbone interact. energy: -0.932
local terms energy: -58.971497
where:
bonds (distance) C4'-P energy: -13.834
bonds (distance) P-C4' energy: -15.354
flat angles C4'-P-C4' energy: -13.607
flat angles P-C4'-P energy: -11.638
tors. eta vs tors. theta energy: -4.539
Dist. restrs. and SS energy: 7.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 12
Temperature: 1.285714
Total energy: -179.341620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.341620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.866403 (E_RNA)
where:
Base-Base interactions energy: -117.400
where: short stacking energy: -50.882
Base-Backbone interact. energy: -0.040
local terms energy: -69.426366
where:
bonds (distance) C4'-P energy: -16.042
bonds (distance) P-C4' energy: -21.876
flat angles C4'-P-C4' energy: -11.673
flat angles P-C4'-P energy: -7.737
tors. eta vs tors. theta energy: -12.098
Dist. restrs. and SS energy: 7.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -141.946221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.946221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.882325 (E_RNA)
where:
Base-Base interactions energy: -88.008
where: short stacking energy: -32.591
Base-Backbone interact. energy: 0.232
local terms energy: -58.106301
where:
bonds (distance) C4'-P energy: -15.000
bonds (distance) P-C4' energy: -19.808
flat angles C4'-P-C4' energy: -8.294
flat angles P-C4'-P energy: -9.317
tors. eta vs tors. theta energy: -5.688
Dist. restrs. and SS energy: 3.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -267.166723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.166723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.127742 (E_RNA)
where:
Base-Base interactions energy: -173.448
where: short stacking energy: -82.356
Base-Backbone interact. energy: -0.342
local terms energy: -98.337892
where:
bonds (distance) C4'-P energy: -21.091
bonds (distance) P-C4' energy: -21.563
flat angles C4'-P-C4' energy: -18.069
flat angles P-C4'-P energy: -17.556
tors. eta vs tors. theta energy: -20.059
Dist. restrs. and SS energy: 4.961 (S_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: 13
Temperature: 0.964286
Total energy: -258.447126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.447126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.685067 (E_RNA)
where:
Base-Base interactions energy: -188.876
where: short stacking energy: -71.179
Base-Backbone interact. energy: 4.279
local terms energy: -76.087691
where:
bonds (distance) C4'-P energy: -16.023
bonds (distance) P-C4' energy: -19.674
flat angles C4'-P-C4' energy: -18.762
flat angles P-C4'-P energy: -10.959
tors. eta vs tors. theta energy: -10.670
Dist. restrs. and SS energy: 2.238 (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: 2
=====================================
Write number: 13
Temperature: 1.028571
Total energy: -227.422090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.422090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.696234 (E_RNA)
where:
Base-Base interactions energy: -152.912
where: short stacking energy: -58.604
Base-Backbone interact. energy: -0.805
local terms energy: -76.979678
where:
bonds (distance) C4'-P energy: -17.978
bonds (distance) P-C4' energy: -18.384
flat angles C4'-P-C4' energy: -18.362
flat angles P-C4'-P energy: -10.173
tors. eta vs tors. theta energy: -12.083
Dist. restrs. and SS energy: 3.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 13
Temperature: 1.092857
Total energy: -225.203780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.203780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.006962 (E_RNA)
where:
Base-Base interactions energy: -160.907
where: short stacking energy: -63.671
Base-Backbone interact. energy: -0.624
local terms energy: -64.475645
where:
bonds (distance) C4'-P energy: -14.052
bonds (distance) P-C4' energy: -14.083
flat angles C4'-P-C4' energy: -19.968
flat angles P-C4'-P energy: -3.509
tors. eta vs tors. theta energy: -12.865
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: 5, replica: 6
=====================================
Write number: 13
Temperature: 1.157143
Total energy: -222.948828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.948828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.516195 (E_RNA)
where:
Base-Base interactions energy: -149.870
where: short stacking energy: -59.022
Base-Backbone interact. energy: 0.163
local terms energy: -74.809807
where:
bonds (distance) C4'-P energy: -15.865
bonds (distance) P-C4' energy: -16.744
flat angles C4'-P-C4' energy: -21.277
flat angles P-C4'-P energy: -9.959
tors. eta vs tors. theta energy: -10.965
Dist. restrs. and SS energy: 1.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 13
Temperature: 1.221429
Total energy: -179.885251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.885251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.448192 (E_RNA)
where:
Base-Base interactions energy: -123.130
where: short stacking energy: -47.191
Base-Backbone interact. energy: 0.920
local terms energy: -61.237558
where:
bonds (distance) C4'-P energy: -15.670
bonds (distance) P-C4' energy: -14.977
flat angles C4'-P-C4' energy: -16.388
flat angles P-C4'-P energy: -5.582
tors. eta vs tors. theta energy: -8.621
Dist. restrs. and SS energy: 3.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 13
Temperature: 1.285714
Total energy: -145.124378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.124378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.292579 (E_RNA)
where:
Base-Base interactions energy: -103.061
where: short stacking energy: -39.383
Base-Backbone interact. energy: -1.268
local terms energy: -49.964082
where:
bonds (distance) C4'-P energy: -9.793
bonds (distance) P-C4' energy: -17.524
flat angles C4'-P-C4' energy: -13.691
flat angles P-C4'-P energy: -5.080
tors. eta vs tors. theta energy: -3.876
Dist. restrs. and SS energy: 9.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -141.562262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.562262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.026649 (E_RNA)
where:
Base-Base interactions energy: -99.092
where: short stacking energy: -41.008
Base-Backbone interact. energy: -0.606
local terms energy: -53.328689
where:
bonds (distance) C4'-P energy: -10.406
bonds (distance) P-C4' energy: -18.575
flat angles C4'-P-C4' energy: -16.176
flat angles P-C4'-P energy: -7.874
tors. eta vs tors. theta energy: -0.298
Dist. restrs. and SS energy: 11.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -269.625642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.625642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.321222 (E_RNA)
where:
Base-Base interactions energy: -189.954
where: short stacking energy: -71.806
Base-Backbone interact. energy: -1.582
local terms energy: -81.785233
where:
bonds (distance) C4'-P energy: -20.723
bonds (distance) P-C4' energy: -21.587
flat angles C4'-P-C4' energy: -20.310
flat angles P-C4'-P energy: -8.576
tors. eta vs tors. theta energy: -10.590
Dist. restrs. and SS energy: 3.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 14
Temperature: 0.964286
Total energy: -254.946827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.946827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.231881 (E_RNA)
where:
Base-Base interactions energy: -174.298
where: short stacking energy: -80.687
Base-Backbone interact. energy: -0.212
local terms energy: -86.721925
where:
bonds (distance) C4'-P energy: -21.715
bonds (distance) P-C4' energy: -15.870
flat angles C4'-P-C4' energy: -16.392
flat angles P-C4'-P energy: -13.586
tors. eta vs tors. theta energy: -19.159
Dist. restrs. and SS energy: 6.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 14
Temperature: 1.028571
Total energy: -249.329620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.329620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.635141 (E_RNA)
where:
Base-Base interactions energy: -175.878
where: short stacking energy: -72.538
Base-Backbone interact. energy: -0.447
local terms energy: -78.309858
where:
bonds (distance) C4'-P energy: -16.582
bonds (distance) P-C4' energy: -18.885
flat angles C4'-P-C4' energy: -17.303
flat angles P-C4'-P energy: -11.038
tors. eta vs tors. theta energy: -14.502
Dist. restrs. and SS energy: 5.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 14
Temperature: 1.092857
Total energy: -217.769372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.769372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.295532 (E_RNA)
where:
Base-Base interactions energy: -142.510
where: short stacking energy: -47.419
Base-Backbone interact. energy: -1.189
local terms energy: -76.596549
where:
bonds (distance) C4'-P energy: -16.861
bonds (distance) P-C4' energy: -20.461
flat angles C4'-P-C4' energy: -18.114
flat angles P-C4'-P energy: -10.988
tors. eta vs tors. theta energy: -10.172
Dist. restrs. and SS energy: 2.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 14
Temperature: 1.157143
Total energy: -229.365803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.365803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.840579 (E_RNA)
where:
Base-Base interactions energy: -156.448
where: short stacking energy: -61.731
Base-Backbone interact. energy: 0.127
local terms energy: -73.519094
where:
bonds (distance) C4'-P energy: -15.342
bonds (distance) P-C4' energy: -15.953
flat angles C4'-P-C4' energy: -20.805
flat angles P-C4'-P energy: -11.500
tors. eta vs tors. theta energy: -9.918
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 14
Temperature: 1.221429
Total energy: -204.195983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.195983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.827871 (E_RNA)
where:
Base-Base interactions energy: -136.186
where: short stacking energy: -56.888
Base-Backbone interact. energy: 0.460
local terms energy: -70.102255
where:
bonds (distance) C4'-P energy: -18.130
bonds (distance) P-C4' energy: -6.522
flat angles C4'-P-C4' energy: -18.975
flat angles P-C4'-P energy: -13.557
tors. eta vs tors. theta energy: -12.919
Dist. restrs. and SS energy: 1.632 (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: 1
=====================================
Write number: 14
Temperature: 1.285714
Total energy: -138.866163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.866163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.742901 (E_RNA)
where:
Base-Base interactions energy: -94.139
where: short stacking energy: -38.441
Base-Backbone interact. energy: -1.611
local terms energy: -56.992614
where:
bonds (distance) C4'-P energy: -20.452
bonds (distance) P-C4' energy: -13.894
flat angles C4'-P-C4' energy: -6.754
flat angles P-C4'-P energy: -6.674
tors. eta vs tors. theta energy: -9.219
Dist. restrs. and SS energy: 13.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -159.901042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.901042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.934312 (E_RNA)
where:
Base-Base interactions energy: -112.599
where: short stacking energy: -53.547
Base-Backbone interact. energy: -0.819
local terms energy: -53.516506
where:
bonds (distance) C4'-P energy: -12.543
bonds (distance) P-C4' energy: -14.843
flat angles C4'-P-C4' energy: -14.508
flat angles P-C4'-P energy: -5.421
tors. eta vs tors. theta energy: -6.201
Dist. restrs. and SS energy: 7.033 (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: 3
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -272.535279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.535279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.123117 (E_RNA)
where:
Base-Base interactions energy: -187.445
where: short stacking energy: -69.968
Base-Backbone interact. energy: -0.856
local terms energy: -86.822221
where:
bonds (distance) C4'-P energy: -19.302
bonds (distance) P-C4' energy: -22.864
flat angles C4'-P-C4' energy: -16.160
flat angles P-C4'-P energy: -18.026
tors. eta vs tors. theta energy: -10.470
Dist. restrs. and SS energy: 2.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 15
Temperature: 0.964286
Total energy: -259.688555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.688555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.843699 (E_RNA)
where:
Base-Base interactions energy: -180.603
where: short stacking energy: -70.334
Base-Backbone interact. energy: -0.888
local terms energy: -83.351875
where:
bonds (distance) C4'-P energy: -15.417
bonds (distance) P-C4' energy: -20.293
flat angles C4'-P-C4' energy: -21.867
flat angles P-C4'-P energy: -11.659
tors. eta vs tors. theta energy: -14.115
Dist. restrs. and SS energy: 5.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 15
Temperature: 1.028571
Total energy: -230.050074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.050074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.467200 (E_RNA)
where:
Base-Base interactions energy: -164.763
where: short stacking energy: -74.553
Base-Backbone interact. energy: -0.051
local terms energy: -70.653224
where:
bonds (distance) C4'-P energy: -14.597
bonds (distance) P-C4' energy: -18.098
flat angles C4'-P-C4' energy: -14.738
flat angles P-C4'-P energy: -7.738
tors. eta vs tors. theta energy: -15.482
Dist. restrs. and SS energy: 5.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 15
Temperature: 1.092857
Total energy: -231.879135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.879135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.929668 (E_RNA)
where:
Base-Base interactions energy: -169.418
where: short stacking energy: -61.520
Base-Backbone interact. energy: 1.184
local terms energy: -63.695905
where:
bonds (distance) C4'-P energy: -14.738
bonds (distance) P-C4' energy: -12.542
flat angles C4'-P-C4' energy: -14.807
flat angles P-C4'-P energy: -13.483
tors. eta vs tors. theta energy: -8.126
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 15
Temperature: 1.157143
Total energy: -219.373738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.373738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.503605 (E_RNA)
where:
Base-Base interactions energy: -152.005
where: short stacking energy: -57.825
Base-Backbone interact. energy: -0.611
local terms energy: -71.887529
where:
bonds (distance) C4'-P energy: -14.500
bonds (distance) P-C4' energy: -19.117
flat angles C4'-P-C4' energy: -17.818
flat angles P-C4'-P energy: -12.804
tors. eta vs tors. theta energy: -7.648
Dist. restrs. and SS energy: 5.130 (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: 8
=====================================
Write number: 15
Temperature: 1.221429
Total energy: -208.849949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.849949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.752467 (E_RNA)
where:
Base-Base interactions energy: -137.174
where: short stacking energy: -55.938
Base-Backbone interact. energy: -0.006
local terms energy: -73.572359
where:
bonds (distance) C4'-P energy: -13.071
bonds (distance) P-C4' energy: -18.589
flat angles C4'-P-C4' energy: -13.816
flat angles P-C4'-P energy: -15.604
tors. eta vs tors. theta energy: -12.493
Dist. restrs. and SS energy: 1.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 15
Temperature: 1.285714
Total energy: -129.927407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.927407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.189063 (E_RNA)
where:
Base-Base interactions energy: -84.172
where: short stacking energy: -33.891
Base-Backbone interact. energy: -0.874
local terms energy: -58.142836
where:
bonds (distance) C4'-P energy: -14.459
bonds (distance) P-C4' energy: -17.929
flat angles C4'-P-C4' energy: -18.750
flat angles P-C4'-P energy: -7.276
tors. eta vs tors. theta energy: 0.271
Dist. restrs. and SS energy: 13.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -183.697275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.697275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.918447 (E_RNA)
where:
Base-Base interactions energy: -128.770
where: short stacking energy: -56.916
Base-Backbone interact. energy: -0.367
local terms energy: -58.781003
where:
bonds (distance) C4'-P energy: -17.801
bonds (distance) P-C4' energy: -12.428
flat angles C4'-P-C4' energy: -7.912
flat angles P-C4'-P energy: -11.272
tors. eta vs tors. theta energy: -9.368
Dist. restrs. and SS energy: 4.221 (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: 16
Temperature: 0.900000
Total energy: -281.162254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.162254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.935394 (E_RNA)
where:
Base-Base interactions energy: -199.135
where: short stacking energy: -77.561
Base-Backbone interact. energy: 0.106
local terms energy: -84.906680
where:
bonds (distance) C4'-P energy: -17.643
bonds (distance) P-C4' energy: -19.741
flat angles C4'-P-C4' energy: -20.038
flat angles P-C4'-P energy: -15.314
tors. eta vs tors. theta energy: -12.172
Dist. restrs. and SS energy: 2.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 16
Temperature: 0.964286
Total energy: -257.743646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.743646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.036744 (E_RNA)
where:
Base-Base interactions energy: -178.317
where: short stacking energy: -74.963
Base-Backbone interact. energy: -0.447
local terms energy: -84.273529
where:
bonds (distance) C4'-P energy: -19.847
bonds (distance) P-C4' energy: -15.902
flat angles C4'-P-C4' energy: -16.868
flat angles P-C4'-P energy: -16.337
tors. eta vs tors. theta energy: -15.319
Dist. restrs. and SS energy: 5.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 16
Temperature: 1.028571
Total energy: -236.118489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.118489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.850298 (E_RNA)
where:
Base-Base interactions energy: -162.374
where: short stacking energy: -66.831
Base-Backbone interact. energy: -0.213
local terms energy: -80.264124
where:
bonds (distance) C4'-P energy: -21.132
bonds (distance) P-C4' energy: -19.689
flat angles C4'-P-C4' energy: -12.020
flat angles P-C4'-P energy: -14.796
tors. eta vs tors. theta energy: -12.627
Dist. restrs. and SS energy: 6.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 16
Temperature: 1.092857
Total energy: -252.098973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.098973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.170405 (E_RNA)
where:
Base-Base interactions energy: -176.001
where: short stacking energy: -69.787
Base-Backbone interact. energy: -0.330
local terms energy: -75.839210
where:
bonds (distance) C4'-P energy: -15.782
bonds (distance) P-C4' energy: -21.901
flat angles C4'-P-C4' energy: -15.208
flat angles P-C4'-P energy: -8.884
tors. eta vs tors. theta energy: -14.063
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: 8
=====================================
Write number: 16
Temperature: 1.157143
Total energy: -229.925197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.925197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.739073 (E_RNA)
where:
Base-Base interactions energy: -158.391
where: short stacking energy: -60.168
Base-Backbone interact. energy: -0.742
local terms energy: -74.605821
where:
bonds (distance) C4'-P energy: -14.949
bonds (distance) P-C4' energy: -18.045
flat angles C4'-P-C4' energy: -13.981
flat angles P-C4'-P energy: -15.299
tors. eta vs tors. theta energy: -12.332
Dist. restrs. and SS energy: 3.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 16
Temperature: 1.221429
Total energy: -200.980719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.980719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.892491 (E_RNA)
where:
Base-Base interactions energy: -151.470
where: short stacking energy: -53.414
Base-Backbone interact. energy: -0.662
local terms energy: -56.760400
where:
bonds (distance) C4'-P energy: -18.904
bonds (distance) P-C4' energy: -12.435
flat angles C4'-P-C4' energy: -9.625
flat angles P-C4'-P energy: -8.800
tors. eta vs tors. theta energy: -6.995
Dist. restrs. and SS energy: 7.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 16
Temperature: 1.285714
Total energy: -185.615222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.615222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.901375 (E_RNA)
where:
Base-Base interactions energy: -126.473
where: short stacking energy: -47.101
Base-Backbone interact. energy: -0.532
local terms energy: -62.896494
where:
bonds (distance) C4'-P energy: -14.082
bonds (distance) P-C4' energy: -23.229
flat angles C4'-P-C4' energy: -10.580
flat angles P-C4'-P energy: -8.703
tors. eta vs tors. theta energy: -6.303
Dist. restrs. and SS energy: 4.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -139.704593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.704593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.832839 (E_RNA)
where:
Base-Base interactions energy: -92.125
where: short stacking energy: -47.174
Base-Backbone interact. energy: -0.469
local terms energy: -59.238279
where:
bonds (distance) C4'-P energy: -17.296
bonds (distance) P-C4' energy: -17.476
flat angles C4'-P-C4' energy: -16.955
flat angles P-C4'-P energy: -1.598
tors. eta vs tors. theta energy: -5.913
Dist. restrs. and SS energy: 12.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -263.538110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.538110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.699331 (E_RNA)
where:
Base-Base interactions energy: -183.233
where: short stacking energy: -67.360
Base-Backbone interact. energy: -1.260
local terms energy: -82.206027
where:
bonds (distance) C4'-P energy: -20.652
bonds (distance) P-C4' energy: -17.078
flat angles C4'-P-C4' energy: -18.623
flat angles P-C4'-P energy: -12.023
tors. eta vs tors. theta energy: -13.831
Dist. restrs. and SS energy: 3.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 17
Temperature: 0.964286
Total energy: -251.897859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.897859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.471356 (E_RNA)
where:
Base-Base interactions energy: -171.465
where: short stacking energy: -76.594
Base-Backbone interact. energy: -0.286
local terms energy: -85.720496
where:
bonds (distance) C4'-P energy: -20.779
bonds (distance) P-C4' energy: -19.520
flat angles C4'-P-C4' energy: -17.475
flat angles P-C4'-P energy: -13.900
tors. eta vs tors. theta energy: -14.047
Dist. restrs. and SS energy: 5.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 17
Temperature: 1.028571
Total energy: -234.000286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.000286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.939755 (E_RNA)
where:
Base-Base interactions energy: -165.755
where: short stacking energy: -69.904
Base-Backbone interact. energy: -0.480
local terms energy: -71.703993
where:
bonds (distance) C4'-P energy: -12.885
bonds (distance) P-C4' energy: -17.549
flat angles C4'-P-C4' energy: -17.911
flat angles P-C4'-P energy: -11.033
tors. eta vs tors. theta energy: -12.327
Dist. restrs. and SS energy: 3.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 17
Temperature: 1.092857
Total energy: -255.702643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.702643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.791219 (E_RNA)
where:
Base-Base interactions energy: -175.176
where: short stacking energy: -65.149
Base-Backbone interact. energy: -0.381
local terms energy: -80.233621
where:
bonds (distance) C4'-P energy: -20.764
bonds (distance) P-C4' energy: -14.744
flat angles C4'-P-C4' energy: -18.813
flat angles P-C4'-P energy: -11.420
tors. eta vs tors. theta energy: -14.493
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: 8
=====================================
Write number: 17
Temperature: 1.157143
Total energy: -227.309576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.309576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.746614 (E_RNA)
where:
Base-Base interactions energy: -160.435
where: short stacking energy: -57.911
Base-Backbone interact. energy: -0.360
local terms energy: -69.951146
where:
bonds (distance) C4'-P energy: -20.536
bonds (distance) P-C4' energy: -20.916
flat angles C4'-P-C4' energy: -6.336
flat angles P-C4'-P energy: -7.042
tors. eta vs tors. theta energy: -15.120
Dist. restrs. and SS energy: 3.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 17
Temperature: 1.221429
Total energy: -216.632553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.632553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.506220 (E_RNA)
where:
Base-Base interactions energy: -162.623
where: short stacking energy: -46.439
Base-Backbone interact. energy: -1.002
local terms energy: -53.881955
where:
bonds (distance) C4'-P energy: -16.747
bonds (distance) P-C4' energy: -13.119
flat angles C4'-P-C4' energy: -16.415
flat angles P-C4'-P energy: -8.283
tors. eta vs tors. theta energy: 0.683
Dist. restrs. and SS energy: 0.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 17
Temperature: 1.285714
Total energy: -204.031648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.031648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.712248 (E_RNA)
where:
Base-Base interactions energy: -137.315
where: short stacking energy: -53.672
Base-Backbone interact. energy: -0.100
local terms energy: -70.298178
where:
bonds (distance) C4'-P energy: -9.570
bonds (distance) P-C4' energy: -19.981
flat angles C4'-P-C4' energy: -18.978
flat angles P-C4'-P energy: -11.899
tors. eta vs tors. theta energy: -9.870
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: 1
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -165.638260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.638260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.057814 (E_RNA)
where:
Base-Base interactions energy: -114.971
where: short stacking energy: -43.261
Base-Backbone interact. energy: -0.655
local terms energy: -53.431871
where:
bonds (distance) C4'-P energy: -17.749
bonds (distance) P-C4' energy: -10.207
flat angles C4'-P-C4' energy: -15.475
flat angles P-C4'-P energy: -5.070
tors. eta vs tors. theta energy: -4.930
Dist. restrs. and SS energy: 3.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -274.436720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.436720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.723630 (E_RNA)
where:
Base-Base interactions energy: -184.207
where: short stacking energy: -75.243
Base-Backbone interact. energy: -0.467
local terms energy: -93.049414
where:
bonds (distance) C4'-P energy: -18.363
bonds (distance) P-C4' energy: -21.588
flat angles C4'-P-C4' energy: -22.462
flat angles P-C4'-P energy: -14.723
tors. eta vs tors. theta energy: -15.913
Dist. restrs. and SS energy: 3.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 18
Temperature: 0.964286
Total energy: -239.764812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.764812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.750259 (E_RNA)
where:
Base-Base interactions energy: -166.129
where: short stacking energy: -63.278
Base-Backbone interact. energy: 2.251
local terms energy: -77.872388
where:
bonds (distance) C4'-P energy: -18.743
bonds (distance) P-C4' energy: -21.661
flat angles C4'-P-C4' energy: -16.994
flat angles P-C4'-P energy: -13.079
tors. eta vs tors. theta energy: -7.395
Dist. restrs. and SS energy: 1.985 (S_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: 18
Temperature: 1.028571
Total energy: -240.503876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.503876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.668519 (E_RNA)
where:
Base-Base interactions energy: -164.197
where: short stacking energy: -59.189
Base-Backbone interact. energy: -1.413
local terms energy: -75.058335
where:
bonds (distance) C4'-P energy: -17.894
bonds (distance) P-C4' energy: -19.685
flat angles C4'-P-C4' energy: -14.653
flat angles P-C4'-P energy: -14.183
tors. eta vs tors. theta energy: -8.643
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: 4
=====================================
Write number: 18
Temperature: 1.092857
Total energy: -229.389800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.389800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.814049 (E_RNA)
where:
Base-Base interactions energy: -164.790
where: short stacking energy: -70.743
Base-Backbone interact. energy: 0.516
local terms energy: -71.540221
where:
bonds (distance) C4'-P energy: -13.064
bonds (distance) P-C4' energy: -18.204
flat angles C4'-P-C4' energy: -15.555
flat angles P-C4'-P energy: -14.162
tors. eta vs tors. theta energy: -10.554
Dist. restrs. and SS energy: 6.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 18
Temperature: 1.157143
Total energy: -242.244029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.244029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.552529 (E_RNA)
where:
Base-Base interactions energy: -178.107
where: short stacking energy: -67.201
Base-Backbone interact. energy: -0.475
local terms energy: -64.970466
where:
bonds (distance) C4'-P energy: -17.666
bonds (distance) P-C4' energy: -13.314
flat angles C4'-P-C4' energy: -13.703
flat angles P-C4'-P energy: -4.867
tors. eta vs tors. theta energy: -15.420
Dist. restrs. and SS energy: 1.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 18
Temperature: 1.221429
Total energy: -229.089401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.089401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.134635 (E_RNA)
where:
Base-Base interactions energy: -166.845
where: short stacking energy: -57.268
Base-Backbone interact. energy: -0.354
local terms energy: -68.935670
where:
bonds (distance) C4'-P energy: -20.060
bonds (distance) P-C4' energy: -16.432
flat angles C4'-P-C4' energy: -13.629
flat angles P-C4'-P energy: -10.186
tors. eta vs tors. theta energy: -8.628
Dist. restrs. and SS energy: 7.045 (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: 1
=====================================
Write number: 18
Temperature: 1.285714
Total energy: -158.997848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.997848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.323829 (E_RNA)
where:
Base-Base interactions energy: -101.597
where: short stacking energy: -32.216
Base-Backbone interact. energy: -0.309
local terms energy: -63.418014
where:
bonds (distance) C4'-P energy: -15.311
bonds (distance) P-C4' energy: -16.063
flat angles C4'-P-C4' energy: -18.020
flat angles P-C4'-P energy: -9.583
tors. eta vs tors. theta energy: -4.440
Dist. restrs. and SS energy: 6.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -174.806071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.806071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.816982 (E_RNA)
where:
Base-Base interactions energy: -132.075
where: short stacking energy: -48.505
Base-Backbone interact. energy: 0.238
local terms energy: -47.979582
where:
bonds (distance) C4'-P energy: -7.030
bonds (distance) P-C4' energy: -13.656
flat angles C4'-P-C4' energy: -12.798
flat angles P-C4'-P energy: -6.950
tors. eta vs tors. theta energy: -7.546
Dist. restrs. and SS energy: 5.011 (S_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: 19
Temperature: 0.900000
Total energy: -278.438741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.438741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.237395 (E_RNA)
where:
Base-Base interactions energy: -189.336
where: short stacking energy: -79.849
Base-Backbone interact. energy: -2.174
local terms energy: -89.726922
where:
bonds (distance) C4'-P energy: -20.242
bonds (distance) P-C4' energy: -21.524
flat angles C4'-P-C4' energy: -17.116
flat angles P-C4'-P energy: -12.473
tors. eta vs tors. theta energy: -18.372
Dist. restrs. and SS energy: 2.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 19
Temperature: 0.964286
Total energy: -254.007306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.007306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.017370 (E_RNA)
where:
Base-Base interactions energy: -186.669
where: short stacking energy: -67.679
Base-Backbone interact. energy: -0.903
local terms energy: -66.445415
where:
bonds (distance) C4'-P energy: -13.898
bonds (distance) P-C4' energy: -22.038
flat angles C4'-P-C4' energy: -19.168
flat angles P-C4'-P energy: -5.264
tors. eta vs tors. theta energy: -6.077
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: 3
=====================================
Write number: 19
Temperature: 1.028571
Total energy: -248.445234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.445234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.193295 (E_RNA)
where:
Base-Base interactions energy: -172.546
where: short stacking energy: -66.420
Base-Backbone interact. energy: -0.459
local terms energy: -76.188402
where:
bonds (distance) C4'-P energy: -18.092
bonds (distance) P-C4' energy: -19.618
flat angles C4'-P-C4' energy: -18.506
flat angles P-C4'-P energy: -10.006
tors. eta vs tors. theta energy: -9.968
Dist. restrs. and SS energy: 0.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 19
Temperature: 1.092857
Total energy: -253.554722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.554722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.405853 (E_RNA)
where:
Base-Base interactions energy: -184.286
where: short stacking energy: -73.149
Base-Backbone interact. energy: -0.129
local terms energy: -69.990861
where:
bonds (distance) C4'-P energy: -13.552
bonds (distance) P-C4' energy: -18.194
flat angles C4'-P-C4' energy: -14.750
flat angles P-C4'-P energy: -7.814
tors. eta vs tors. theta energy: -15.680
Dist. restrs. and SS energy: 0.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 19
Temperature: 1.157143
Total energy: -226.254942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.254942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.231369 (E_RNA)
where:
Base-Base interactions energy: -158.617
where: short stacking energy: -67.106
Base-Backbone interact. energy: -0.303
local terms energy: -71.311497
where:
bonds (distance) C4'-P energy: -18.618
bonds (distance) P-C4' energy: -19.597
flat angles C4'-P-C4' energy: -10.510
flat angles P-C4'-P energy: -10.904
tors. eta vs tors. theta energy: -11.682
Dist. restrs. and SS energy: 3.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 19
Temperature: 1.221429
Total energy: -230.818551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.818551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.489420 (E_RNA)
where:
Base-Base interactions energy: -168.195
where: short stacking energy: -69.705
Base-Backbone interact. energy: -1.287
local terms energy: -66.006618
where:
bonds (distance) C4'-P energy: -16.462
bonds (distance) P-C4' energy: -17.375
flat angles C4'-P-C4' energy: -9.323
flat angles P-C4'-P energy: -7.529
tors. eta vs tors. theta energy: -15.317
Dist. restrs. and SS energy: 4.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 19
Temperature: 1.285714
Total energy: -192.092350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.092350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.268801 (E_RNA)
where:
Base-Base interactions energy: -136.070
where: short stacking energy: -50.862
Base-Backbone interact. energy: 0.015
local terms energy: -61.213597
where:
bonds (distance) C4'-P energy: -15.418
bonds (distance) P-C4' energy: -15.008
flat angles C4'-P-C4' energy: -15.950
flat angles P-C4'-P energy: -6.079
tors. eta vs tors. theta energy: -8.758
Dist. restrs. and SS energy: 5.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -164.380940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.380940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.147629 (E_RNA)
where:
Base-Base interactions energy: -115.459
where: short stacking energy: -44.689
Base-Backbone interact. energy: -0.654
local terms energy: -58.034824
where:
bonds (distance) C4'-P energy: -18.539
bonds (distance) P-C4' energy: -12.151
flat angles C4'-P-C4' energy: -18.920
flat angles P-C4'-P energy: -2.516
tors. eta vs tors. theta energy: -5.908
Dist. restrs. and SS energy: 9.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -268.584683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.584683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.634961 (E_RNA)
where:
Base-Base interactions energy: -191.598
where: short stacking energy: -68.577
Base-Backbone interact. energy: -0.864
local terms energy: -76.173116
where:
bonds (distance) C4'-P energy: -16.178
bonds (distance) P-C4' energy: -20.985
flat angles C4'-P-C4' energy: -18.723
flat angles P-C4'-P energy: -10.818
tors. eta vs tors. theta energy: -9.469
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 20
Temperature: 0.964286
Total energy: -275.987624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.987624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.458620 (E_RNA)
where:
Base-Base interactions energy: -190.692
where: short stacking energy: -81.454
Base-Backbone interact. energy: -1.196
local terms energy: -86.571170
where:
bonds (distance) C4'-P energy: -14.185
bonds (distance) P-C4' energy: -23.484
flat angles C4'-P-C4' energy: -17.697
flat angles P-C4'-P energy: -12.436
tors. eta vs tors. theta energy: -18.770
Dist. restrs. and SS energy: 2.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 20
Temperature: 1.028571
Total energy: -270.089831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.089831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.342547 (E_RNA)
where:
Base-Base interactions energy: -188.664
where: short stacking energy: -75.562
Base-Backbone interact. energy: -0.213
local terms energy: -81.464702
where:
bonds (distance) C4'-P energy: -21.422
bonds (distance) P-C4' energy: -16.814
flat angles C4'-P-C4' energy: -15.304
flat angles P-C4'-P energy: -8.321
tors. eta vs tors. theta energy: -19.604
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: 3
=====================================
Write number: 20
Temperature: 1.092857
Total energy: -220.072850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.072850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.737925 (E_RNA)
where:
Base-Base interactions energy: -152.844
where: short stacking energy: -59.248
Base-Backbone interact. energy: -1.084
local terms energy: -67.810005
where:
bonds (distance) C4'-P energy: -16.855
bonds (distance) P-C4' energy: -18.871
flat angles C4'-P-C4' energy: -11.162
flat angles P-C4'-P energy: -12.879
tors. eta vs tors. theta energy: -8.042
Dist. restrs. and SS energy: 1.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 20
Temperature: 1.157143
Total energy: -253.484486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.484486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.825313 (E_RNA)
where:
Base-Base interactions energy: -184.597
where: short stacking energy: -65.743
Base-Backbone interact. energy: 0.052
local terms energy: -71.280530
where:
bonds (distance) C4'-P energy: -13.556
bonds (distance) P-C4' energy: -12.861
flat angles C4'-P-C4' energy: -20.275
flat angles P-C4'-P energy: -11.886
tors. eta vs tors. theta energy: -12.703
Dist. restrs. and SS energy: 2.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 20
Temperature: 1.221429
Total energy: -227.360282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.360282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.230256 (E_RNA)
where:
Base-Base interactions energy: -161.240
where: short stacking energy: -56.803
Base-Backbone interact. energy: -0.657
local terms energy: -70.333296
where:
bonds (distance) C4'-P energy: -13.415
bonds (distance) P-C4' energy: -22.794
flat angles C4'-P-C4' energy: -13.365
flat angles P-C4'-P energy: -10.627
tors. eta vs tors. theta energy: -10.131
Dist. restrs. and SS energy: 4.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 20
Temperature: 1.285714
Total energy: -173.256382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.256382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.775411 (E_RNA)
where:
Base-Base interactions energy: -123.684
where: short stacking energy: -52.769
Base-Backbone interact. energy: 5.868
local terms energy: -66.959968
where:
bonds (distance) C4'-P energy: -19.037
bonds (distance) P-C4' energy: -14.201
flat angles C4'-P-C4' energy: -19.015
flat angles P-C4'-P energy: -9.372
tors. eta vs tors. theta energy: -5.335
Dist. restrs. and SS energy: 11.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -184.423701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.423701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.999594 (E_RNA)
where:
Base-Base interactions energy: -125.109
where: short stacking energy: -45.142
Base-Backbone interact. energy: -0.080
local terms energy: -63.810748
where:
bonds (distance) C4'-P energy: -17.546
bonds (distance) P-C4' energy: -11.779
flat angles C4'-P-C4' energy: -19.667
flat angles P-C4'-P energy: -8.820
tors. eta vs tors. theta energy: -5.999
Dist. restrs. and SS energy: 4.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -273.473421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.473421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.516047 (E_RNA)
where:
Base-Base interactions energy: -194.127
where: short stacking energy: -72.462
Base-Backbone interact. energy: 2.247
local terms energy: -81.636526
where:
bonds (distance) C4'-P energy: -15.866
bonds (distance) P-C4' energy: -21.406
flat angles C4'-P-C4' energy: -21.412
flat angles P-C4'-P energy: -14.227
tors. eta vs tors. theta energy: -8.727
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: 7
=====================================
Write number: 21
Temperature: 0.964286
Total energy: -274.320920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.320920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.686374 (E_RNA)
where:
Base-Base interactions energy: -193.581
where: short stacking energy: -88.064
Base-Backbone interact. energy: -0.094
local terms energy: -83.011947
where:
bonds (distance) C4'-P energy: -14.883
bonds (distance) P-C4' energy: -18.489
flat angles C4'-P-C4' energy: -19.617
flat angles P-C4'-P energy: -10.740
tors. eta vs tors. theta energy: -19.283
Dist. restrs. and SS energy: 2.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 21
Temperature: 1.028571
Total energy: -273.024395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.024395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.279096 (E_RNA)
where:
Base-Base interactions energy: -196.191
where: short stacking energy: -82.675
Base-Backbone interact. energy: -0.648
local terms energy: -76.440462
where:
bonds (distance) C4'-P energy: -17.831
bonds (distance) P-C4' energy: -17.923
flat angles C4'-P-C4' energy: -13.914
flat angles P-C4'-P energy: -9.524
tors. eta vs tors. theta energy: -17.248
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 21
Temperature: 1.092857
Total energy: -256.349605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.349605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.670709 (E_RNA)
where:
Base-Base interactions energy: -180.173
where: short stacking energy: -65.244
Base-Backbone interact. energy: -0.139
local terms energy: -76.358854
where:
bonds (distance) C4'-P energy: -12.742
bonds (distance) P-C4' energy: -16.549
flat angles C4'-P-C4' energy: -19.707
flat angles P-C4'-P energy: -9.927
tors. eta vs tors. theta energy: -17.434
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: 5, replica: 3
=====================================
Write number: 21
Temperature: 1.157143
Total energy: -210.463150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.463150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.384763 (E_RNA)
where:
Base-Base interactions energy: -153.945
where: short stacking energy: -58.534
Base-Backbone interact. energy: -0.185
local terms energy: -57.254188
where:
bonds (distance) C4'-P energy: -8.559
bonds (distance) P-C4' energy: -18.688
flat angles C4'-P-C4' energy: -19.733
flat angles P-C4'-P energy: -7.949
tors. eta vs tors. theta energy: -2.326
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: 6, replica: 5
=====================================
Write number: 21
Temperature: 1.221429
Total energy: -189.281306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.281306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.121978 (E_RNA)
where:
Base-Base interactions energy: -145.509
where: short stacking energy: -64.381
Base-Backbone interact. energy: -1.365
local terms energy: -50.248362
where:
bonds (distance) C4'-P energy: -10.813
bonds (distance) P-C4' energy: -8.985
flat angles C4'-P-C4' energy: -15.052
flat angles P-C4'-P energy: -7.427
tors. eta vs tors. theta energy: -7.971
Dist. restrs. and SS energy: 7.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 21
Temperature: 1.285714
Total energy: -212.589140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.589140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.016986 (E_RNA)
where:
Base-Base interactions energy: -151.860
where: short stacking energy: -53.163
Base-Backbone interact. energy: -0.231
local terms energy: -64.926170
where:
bonds (distance) C4'-P energy: -16.583
bonds (distance) P-C4' energy: -13.451
flat angles C4'-P-C4' energy: -13.064
flat angles P-C4'-P energy: -10.581
tors. eta vs tors. theta energy: -11.247
Dist. restrs. and SS energy: 4.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -189.156446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.156446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.674890 (E_RNA)
where:
Base-Base interactions energy: -136.371
where: short stacking energy: -50.759
Base-Backbone interact. energy: -0.794
local terms energy: -59.509841
where:
bonds (distance) C4'-P energy: -12.709
bonds (distance) P-C4' energy: -14.279
flat angles C4'-P-C4' energy: -13.377
flat angles P-C4'-P energy: -10.576
tors. eta vs tors. theta energy: -8.569
Dist. restrs. and SS energy: 7.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -275.005371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.005371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.011489 (E_RNA)
where:
Base-Base interactions energy: -194.002
where: short stacking energy: -66.080
Base-Backbone interact. energy: -0.315
local terms energy: -80.694759
where:
bonds (distance) C4'-P energy: -15.307
bonds (distance) P-C4' energy: -18.531
flat angles C4'-P-C4' energy: -22.797
flat angles P-C4'-P energy: -13.988
tors. eta vs tors. theta energy: -10.072
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 22
Temperature: 0.964286
Total energy: -263.579943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.579943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.713227 (E_RNA)
where:
Base-Base interactions energy: -178.837
where: short stacking energy: -79.252
Base-Backbone interact. energy: -0.246
local terms energy: -86.630564
where:
bonds (distance) C4'-P energy: -20.350
bonds (distance) P-C4' energy: -20.402
flat angles C4'-P-C4' energy: -19.849
flat angles P-C4'-P energy: -10.367
tors. eta vs tors. theta energy: -15.662
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: 3, replica: 8
=====================================
Write number: 22
Temperature: 1.028571
Total energy: -270.523083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.523083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.605998 (E_RNA)
where:
Base-Base interactions energy: -184.250
where: short stacking energy: -68.987
Base-Backbone interact. energy: 0.723
local terms energy: -87.078899
where:
bonds (distance) C4'-P energy: -20.329
bonds (distance) P-C4' energy: -21.340
flat angles C4'-P-C4' energy: -18.589
flat angles P-C4'-P energy: -10.689
tors. eta vs tors. theta energy: -16.131
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: 2
=====================================
Write number: 22
Temperature: 1.092857
Total energy: -279.264131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.264131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.895317 (E_RNA)
where:
Base-Base interactions energy: -199.836
where: short stacking energy: -81.598
Base-Backbone interact. energy: -0.423
local terms energy: -79.636162
where:
bonds (distance) C4'-P energy: -16.035
bonds (distance) P-C4' energy: -18.800
flat angles C4'-P-C4' energy: -20.427
flat angles P-C4'-P energy: -5.579
tors. eta vs tors. theta energy: -18.796
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 22
Temperature: 1.157143
Total energy: -217.076037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.076037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.143902 (E_RNA)
where:
Base-Base interactions energy: -144.176
where: short stacking energy: -61.900
Base-Backbone interact. energy: -0.213
local terms energy: -74.754623
where:
bonds (distance) C4'-P energy: -15.451
bonds (distance) P-C4' energy: -22.462
flat angles C4'-P-C4' energy: -17.871
flat angles P-C4'-P energy: -9.616
tors. eta vs tors. theta energy: -9.355
Dist. restrs. and SS energy: 2.068 (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: 5
=====================================
Write number: 22
Temperature: 1.221429
Total energy: -197.858140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.858140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.406686 (E_RNA)
where:
Base-Base interactions energy: -134.767
where: short stacking energy: -52.307
Base-Backbone interact. energy: -0.118
local terms energy: -73.521685
where:
bonds (distance) C4'-P energy: -18.565
bonds (distance) P-C4' energy: -19.172
flat angles C4'-P-C4' energy: -14.751
flat angles P-C4'-P energy: -12.385
tors. eta vs tors. theta energy: -8.648
Dist. restrs. and SS energy: 10.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 22
Temperature: 1.285714
Total energy: -211.491583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.491583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.507354 (E_RNA)
where:
Base-Base interactions energy: -151.831
where: short stacking energy: -58.523
Base-Backbone interact. energy: -0.273
local terms energy: -62.402948
where:
bonds (distance) C4'-P energy: -15.323
bonds (distance) P-C4' energy: -15.555
flat angles C4'-P-C4' energy: -15.981
flat angles P-C4'-P energy: -7.788
tors. eta vs tors. theta energy: -7.755
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: 8, replica: 1
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -176.209138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.209138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.160255 (E_RNA)
where:
Base-Base interactions energy: -130.166
where: short stacking energy: -42.146
Base-Backbone interact. energy: -0.715
local terms energy: -51.279201
where:
bonds (distance) C4'-P energy: -15.295
bonds (distance) P-C4' energy: -12.088
flat angles C4'-P-C4' energy: -11.741
flat angles P-C4'-P energy: -8.147
tors. eta vs tors. theta energy: -4.008
Dist. restrs. and SS energy: 5.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -277.456660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.456660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.570076 (E_RNA)
where:
Base-Base interactions energy: -202.045
where: short stacking energy: -70.118
Base-Backbone interact. energy: 0.143
local terms energy: -75.667846
where:
bonds (distance) C4'-P energy: -16.284
bonds (distance) P-C4' energy: -16.995
flat angles C4'-P-C4' energy: -20.304
flat angles P-C4'-P energy: -13.034
tors. eta vs tors. theta energy: -9.050
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 23
Temperature: 0.964286
Total energy: -278.876026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.876026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.504634 (E_RNA)
where:
Base-Base interactions energy: -194.674
where: short stacking energy: -86.126
Base-Backbone interact. energy: -0.357
local terms energy: -86.473162
where:
bonds (distance) C4'-P energy: -16.752
bonds (distance) P-C4' energy: -23.159
flat angles C4'-P-C4' energy: -18.391
flat angles P-C4'-P energy: -10.940
tors. eta vs tors. theta energy: -17.231
Dist. restrs. and SS energy: 2.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 23
Temperature: 1.028571
Total energy: -275.671066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.671066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.809172 (E_RNA)
where:
Base-Base interactions energy: -193.399
where: short stacking energy: -67.168
Base-Backbone interact. energy: -0.660
local terms energy: -81.750623
where:
bonds (distance) C4'-P energy: -16.419
bonds (distance) P-C4' energy: -18.051
flat angles C4'-P-C4' energy: -19.131
flat angles P-C4'-P energy: -11.352
tors. eta vs tors. theta energy: -16.797
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: 2
=====================================
Write number: 23
Temperature: 1.092857
Total energy: -270.807253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.807253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.955207 (E_RNA)
where:
Base-Base interactions energy: -191.408
where: short stacking energy: -70.358
Base-Backbone interact. energy: -0.865
local terms energy: -78.682666
where:
bonds (distance) C4'-P energy: -22.125
bonds (distance) P-C4' energy: -14.031
flat angles C4'-P-C4' energy: -19.321
flat angles P-C4'-P energy: -2.989
tors. eta vs tors. theta energy: -20.217
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: 3
=====================================
Write number: 23
Temperature: 1.157143
Total energy: -195.920238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.920238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.492678 (E_RNA)
where:
Base-Base interactions energy: -143.648
where: short stacking energy: -47.516
Base-Backbone interact. energy: -1.002
local terms energy: -51.842461
where:
bonds (distance) C4'-P energy: -16.491
bonds (distance) P-C4' energy: -16.296
flat angles C4'-P-C4' energy: -12.057
flat angles P-C4'-P energy: -2.057
tors. eta vs tors. theta energy: -4.941
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 23
Temperature: 1.221429
Total energy: -195.800424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.800424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.045544 (E_RNA)
where:
Base-Base interactions energy: -142.024
where: short stacking energy: -53.050
Base-Backbone interact. energy: -1.020
local terms energy: -58.000776
where:
bonds (distance) C4'-P energy: -16.975
bonds (distance) P-C4' energy: -18.657
flat angles C4'-P-C4' energy: -15.110
flat angles P-C4'-P energy: -4.880
tors. eta vs tors. theta energy: -2.378
Dist. restrs. and SS energy: 5.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 23
Temperature: 1.285714
Total energy: -199.700037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.700037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.228756 (E_RNA)
where:
Base-Base interactions energy: -139.614
where: short stacking energy: -55.454
Base-Backbone interact. energy: -1.050
local terms energy: -66.565109
where:
bonds (distance) C4'-P energy: -12.505
bonds (distance) P-C4' energy: -17.204
flat angles C4'-P-C4' energy: -15.808
flat angles P-C4'-P energy: -9.895
tors. eta vs tors. theta energy: -11.153
Dist. restrs. and SS energy: 7.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -155.242793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.242793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.401848 (E_RNA)
where:
Base-Base interactions energy: -109.087
where: short stacking energy: -40.227
Base-Backbone interact. energy: -1.374
local terms energy: -52.940492
where:
bonds (distance) C4'-P energy: -17.331
bonds (distance) P-C4' energy: -9.399
flat angles C4'-P-C4' energy: -19.255
flat angles P-C4'-P energy: -8.548
tors. eta vs tors. theta energy: 1.592
Dist. restrs. and SS energy: 8.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -290.300031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.300031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.359897 (E_RNA)
where:
Base-Base interactions energy: -206.575
where: short stacking energy: -81.795
Base-Backbone interact. energy: -0.629
local terms energy: -83.155781
where:
bonds (distance) C4'-P energy: -20.991
bonds (distance) P-C4' energy: -20.414
flat angles C4'-P-C4' energy: -15.728
flat angles P-C4'-P energy: -9.404
tors. eta vs tors. theta energy: -16.619
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 24
Temperature: 0.964286
Total energy: -262.704389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.704389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.875618 (E_RNA)
where:
Base-Base interactions energy: -181.061
where: short stacking energy: -66.338
Base-Backbone interact. energy: -0.457
local terms energy: -81.357545
where:
bonds (distance) C4'-P energy: -17.604
bonds (distance) P-C4' energy: -19.614
flat angles C4'-P-C4' energy: -20.707
flat angles P-C4'-P energy: -13.717
tors. eta vs tors. theta energy: -9.716
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: 2
=====================================
Write number: 24
Temperature: 1.028571
Total energy: -278.391891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.391891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.465454 (E_RNA)
where:
Base-Base interactions energy: -207.010
where: short stacking energy: -79.239
Base-Backbone interact. energy: -0.764
local terms energy: -70.692168
where:
bonds (distance) C4'-P energy: -18.280
bonds (distance) P-C4' energy: -15.786
flat angles C4'-P-C4' energy: -11.933
flat angles P-C4'-P energy: -7.905
tors. eta vs tors. theta energy: -16.788
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 24
Temperature: 1.092857
Total energy: -294.849709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.849709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.927468 (E_RNA)
where:
Base-Base interactions energy: -205.590
where: short stacking energy: -81.425
Base-Backbone interact. energy: 2.092
local terms energy: -91.429751
where:
bonds (distance) C4'-P energy: -16.819
bonds (distance) P-C4' energy: -22.317
flat angles C4'-P-C4' energy: -17.203
flat angles P-C4'-P energy: -15.897
tors. eta vs tors. theta energy: -19.194
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: 4
=====================================
Write number: 24
Temperature: 1.157143
Total energy: -192.639860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.639860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.388222 (E_RNA)
where:
Base-Base interactions energy: -135.942
where: short stacking energy: -48.102
Base-Backbone interact. energy: -0.077
local terms energy: -61.369045
where:
bonds (distance) C4'-P energy: -18.089
bonds (distance) P-C4' energy: -13.845
flat angles C4'-P-C4' energy: -15.118
flat angles P-C4'-P energy: -8.450
tors. eta vs tors. theta energy: -5.868
Dist. restrs. and SS energy: 4.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 24
Temperature: 1.221429
Total energy: -206.555969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.555969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.986978 (E_RNA)
where:
Base-Base interactions energy: -138.196
where: short stacking energy: -53.606
Base-Backbone interact. energy: -0.440
local terms energy: -70.351296
where:
bonds (distance) C4'-P energy: -16.648
bonds (distance) P-C4' energy: -20.168
flat angles C4'-P-C4' energy: -11.473
flat angles P-C4'-P energy: -6.013
tors. eta vs tors. theta energy: -16.049
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: 7, replica: 1
=====================================
Write number: 24
Temperature: 1.285714
Total energy: -136.940227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.940227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.658224 (E_RNA)
where:
Base-Base interactions energy: -83.306
where: short stacking energy: -30.126
Base-Backbone interact. energy: -0.706
local terms energy: -59.646255
where:
bonds (distance) C4'-P energy: -17.887
bonds (distance) P-C4' energy: -15.499
flat angles C4'-P-C4' energy: -13.988
flat angles P-C4'-P energy: -13.471
tors. eta vs tors. theta energy: 1.199
Dist. restrs. and SS energy: 6.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -188.372050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.372050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.213342 (E_RNA)
where:
Base-Base interactions energy: -133.625
where: short stacking energy: -54.615
Base-Backbone interact. energy: 0.059
local terms energy: -58.647504
where:
bonds (distance) C4'-P energy: -18.758
bonds (distance) P-C4' energy: -13.753
flat angles C4'-P-C4' energy: -13.794
flat angles P-C4'-P energy: -6.672
tors. eta vs tors. theta energy: -5.670
Dist. restrs. and SS energy: 3.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -304.604971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.604971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.726343 (E_RNA)
where:
Base-Base interactions energy: -221.780
where: short stacking energy: -86.743
Base-Backbone interact. energy: -0.649
local terms energy: -82.296795
where:
bonds (distance) C4'-P energy: -18.921
bonds (distance) P-C4' energy: -20.198
flat angles C4'-P-C4' energy: -17.072
flat angles P-C4'-P energy: -11.261
tors. eta vs tors. theta energy: -14.846
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 25
Temperature: 0.964286
Total energy: -289.405201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.405201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.416509 (E_RNA)
where:
Base-Base interactions energy: -202.632
where: short stacking energy: -75.810
Base-Backbone interact. energy: -1.093
local terms energy: -85.690845
where:
bonds (distance) C4'-P energy: -22.411
bonds (distance) P-C4' energy: -19.824
flat angles C4'-P-C4' energy: -16.397
flat angles P-C4'-P energy: -10.535
tors. eta vs tors. theta energy: -16.524
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: 25
Temperature: 1.028571
Total energy: -273.740892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.740892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.820249 (E_RNA)
where:
Base-Base interactions energy: -203.399
where: short stacking energy: -67.200
Base-Backbone interact. energy: -0.382
local terms energy: -70.039029
where:
bonds (distance) C4'-P energy: -16.533
bonds (distance) P-C4' energy: -21.806
flat angles C4'-P-C4' energy: -17.031
flat angles P-C4'-P energy: -7.553
tors. eta vs tors. theta energy: -7.116
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 25
Temperature: 1.092857
Total energy: -291.112515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.112515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.140970 (E_RNA)
where:
Base-Base interactions energy: -203.449
where: short stacking energy: -82.162
Base-Backbone interact. energy: 0.256
local terms energy: -87.947379
where:
bonds (distance) C4'-P energy: -18.742
bonds (distance) P-C4' energy: -17.361
flat angles C4'-P-C4' energy: -21.203
flat angles P-C4'-P energy: -8.329
tors. eta vs tors. theta energy: -22.312
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: 4
=====================================
Write number: 25
Temperature: 1.157143
Total energy: -216.275466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.275466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.061310 (E_RNA)
where:
Base-Base interactions energy: -161.767
where: short stacking energy: -65.237
Base-Backbone interact. energy: -0.636
local terms energy: -57.658120
where:
bonds (distance) C4'-P energy: -12.214
bonds (distance) P-C4' energy: -17.055
flat angles C4'-P-C4' energy: -9.782
flat angles P-C4'-P energy: -10.489
tors. eta vs tors. theta energy: -8.119
Dist. restrs. and SS energy: 3.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 25
Temperature: 1.221429
Total energy: -195.704024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.704024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.903526 (E_RNA)
where:
Base-Base interactions energy: -126.921
where: short stacking energy: -50.467
Base-Backbone interact. energy: -0.199
local terms energy: -71.783828
where:
bonds (distance) C4'-P energy: -16.458
bonds (distance) P-C4' energy: -17.784
flat angles C4'-P-C4' energy: -21.301
flat angles P-C4'-P energy: -11.921
tors. eta vs tors. theta energy: -4.320
Dist. restrs. and SS energy: 3.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 25
Temperature: 1.285714
Total energy: -130.598688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.598688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.252112 (E_RNA)
where:
Base-Base interactions energy: -86.374
where: short stacking energy: -27.295
Base-Backbone interact. energy: 0.595
local terms energy: -56.472825
where:
bonds (distance) C4'-P energy: -10.687
bonds (distance) P-C4' energy: -18.576
flat angles C4'-P-C4' energy: -16.252
flat angles P-C4'-P energy: -13.267
tors. eta vs tors. theta energy: 2.309
Dist. restrs. and SS energy: 11.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -179.485506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.485506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.350945 (E_RNA)
where:
Base-Base interactions energy: -128.332
where: short stacking energy: -44.524
Base-Backbone interact. energy: -1.496
local terms energy: -53.523103
where:
bonds (distance) C4'-P energy: -6.327
bonds (distance) P-C4' energy: -13.484
flat angles C4'-P-C4' energy: -19.398
flat angles P-C4'-P energy: -10.288
tors. eta vs tors. theta energy: -4.026
Dist. restrs. and SS energy: 3.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -293.671412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.671412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.282315 (E_RNA)
where:
Base-Base interactions energy: -209.011
where: short stacking energy: -77.715
Base-Backbone interact. energy: -0.577
local terms energy: -84.694459
where:
bonds (distance) C4'-P energy: -19.344
bonds (distance) P-C4' energy: -16.127
flat angles C4'-P-C4' energy: -19.980
flat angles P-C4'-P energy: -10.785
tors. eta vs tors. theta energy: -18.459
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: 2, replica: 7
=====================================
Write number: 26
Temperature: 0.964286
Total energy: -298.955292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.955292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.326082 (E_RNA)
where:
Base-Base interactions energy: -210.032
where: short stacking energy: -80.859
Base-Backbone interact. energy: -0.231
local terms energy: -89.063292
where:
bonds (distance) C4'-P energy: -19.393
bonds (distance) P-C4' energy: -22.729
flat angles C4'-P-C4' energy: -19.465
flat angles P-C4'-P energy: -11.169
tors. eta vs tors. theta energy: -16.307
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: 3, replica: 8
=====================================
Write number: 26
Temperature: 1.028571
Total energy: -283.131218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.131218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.676342 (E_RNA)
where:
Base-Base interactions energy: -198.932
where: short stacking energy: -80.173
Base-Backbone interact. energy: -0.579
local terms energy: -84.166205
where:
bonds (distance) C4'-P energy: -14.768
bonds (distance) P-C4' energy: -19.195
flat angles C4'-P-C4' energy: -19.160
flat angles P-C4'-P energy: -11.798
tors. eta vs tors. theta energy: -19.244
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 26
Temperature: 1.092857
Total energy: -257.499882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.499882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.800994 (E_RNA)
where:
Base-Base interactions energy: -188.620
where: short stacking energy: -70.593
Base-Backbone interact. energy: 0.829
local terms energy: -70.009908
where:
bonds (distance) C4'-P energy: -20.441
bonds (distance) P-C4' energy: -15.368
flat angles C4'-P-C4' energy: -12.902
flat angles P-C4'-P energy: -7.977
tors. eta vs tors. theta energy: -13.322
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: 4
=====================================
Write number: 26
Temperature: 1.157143
Total energy: -213.578160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.578160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.346609 (E_RNA)
where:
Base-Base interactions energy: -158.003
where: short stacking energy: -61.594
Base-Backbone interact. energy: -0.214
local terms energy: -57.129559
where:
bonds (distance) C4'-P energy: -11.188
bonds (distance) P-C4' energy: -17.157
flat angles C4'-P-C4' energy: -11.718
flat angles P-C4'-P energy: -11.135
tors. eta vs tors. theta energy: -5.932
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: 6, replica: 3
=====================================
Write number: 26
Temperature: 1.221429
Total energy: -194.470273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.470273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.606654 (E_RNA)
where:
Base-Base interactions energy: -130.706
where: short stacking energy: -52.618
Base-Backbone interact. energy: -0.035
local terms energy: -65.865143
where:
bonds (distance) C4'-P energy: -19.961
bonds (distance) P-C4' energy: -20.639
flat angles C4'-P-C4' energy: -14.030
flat angles P-C4'-P energy: -8.739
tors. eta vs tors. theta energy: -2.497
Dist. restrs. and SS energy: 2.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 26
Temperature: 1.285714
Total energy: -203.841302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.841302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.488270 (E_RNA)
where:
Base-Base interactions energy: -143.036
where: short stacking energy: -58.419
Base-Backbone interact. energy: -0.912
local terms energy: -65.540209
where:
bonds (distance) C4'-P energy: -17.303
bonds (distance) P-C4' energy: -19.960
flat angles C4'-P-C4' energy: -14.316
flat angles P-C4'-P energy: -6.923
tors. eta vs tors. theta energy: -7.038
Dist. restrs. and SS energy: 5.647 (S_DIST_RNA)
chem. 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: -170.074542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.074542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.943003 (E_RNA)
where:
Base-Base interactions energy: -120.648
where: short stacking energy: -42.171
Base-Backbone interact. energy: -0.800
local terms energy: -55.494823
where:
bonds (distance) C4'-P energy: -19.815
bonds (distance) P-C4' energy: -18.457
flat angles C4'-P-C4' energy: -16.513
flat angles P-C4'-P energy: -6.081
tors. eta vs tors. theta energy: 5.372
Dist. restrs. and SS energy: 6.868 (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: 2
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -286.223479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.223479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.005240 (E_RNA)
where:
Base-Base interactions energy: -202.984
where: short stacking energy: -82.514
Base-Backbone interact. energy: -0.251
local terms energy: -83.770562
where:
bonds (distance) C4'-P energy: -14.795
bonds (distance) P-C4' energy: -20.376
flat angles C4'-P-C4' energy: -20.247
flat angles P-C4'-P energy: -10.831
tors. eta vs tors. theta energy: -17.522
Dist. restrs. and SS energy: 0.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 27
Temperature: 0.964286
Total energy: -292.363441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.363441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.601167 (E_RNA)
where:
Base-Base interactions energy: -212.654
where: short stacking energy: -74.068
Base-Backbone interact. energy: 0.631
local terms energy: -80.578605
where:
bonds (distance) C4'-P energy: -15.504
bonds (distance) P-C4' energy: -21.943
flat angles C4'-P-C4' energy: -15.897
flat angles P-C4'-P energy: -13.242
tors. eta vs tors. theta energy: -13.993
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: 27
Temperature: 1.028571
Total energy: -303.029596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.029596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.056053 (E_RNA)
where:
Base-Base interactions energy: -211.736
where: short stacking energy: -85.837
Base-Backbone interact. energy: 1.246
local terms energy: -92.565620
where:
bonds (distance) C4'-P energy: -20.242
bonds (distance) P-C4' energy: -17.471
flat angles C4'-P-C4' energy: -20.899
flat angles P-C4'-P energy: -16.059
tors. eta vs tors. theta energy: -17.895
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 27
Temperature: 1.092857
Total energy: -254.232086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.232086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.506381 (E_RNA)
where:
Base-Base interactions energy: -178.318
where: short stacking energy: -64.380
Base-Backbone interact. energy: 1.558
local terms energy: -77.746807
where:
bonds (distance) C4'-P energy: -20.110
bonds (distance) P-C4' energy: -18.624
flat angles C4'-P-C4' energy: -20.865
flat angles P-C4'-P energy: -8.365
tors. eta vs tors. theta energy: -9.784
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: 4
=====================================
Write number: 27
Temperature: 1.157143
Total energy: -215.205957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.205957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.774239 (E_RNA)
where:
Base-Base interactions energy: -153.631
where: short stacking energy: -47.258
Base-Backbone interact. energy: -0.299
local terms energy: -62.843478
where:
bonds (distance) C4'-P energy: -9.555
bonds (distance) P-C4' energy: -19.736
flat angles C4'-P-C4' energy: -14.362
flat angles P-C4'-P energy: -10.185
tors. eta vs tors. theta energy: -9.006
Dist. restrs. and SS energy: 1.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 27
Temperature: 1.221429
Total energy: -188.557150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.557150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.116215 (E_RNA)
where:
Base-Base interactions energy: -134.771
where: short stacking energy: -53.042
Base-Backbone interact. energy: -0.844
local terms energy: -60.500912
where:
bonds (distance) C4'-P energy: -10.777
bonds (distance) P-C4' energy: -17.063
flat angles C4'-P-C4' energy: -17.856
flat angles P-C4'-P energy: -11.957
tors. eta vs tors. theta energy: -2.848
Dist. restrs. and SS energy: 7.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 27
Temperature: 1.285714
Total energy: -192.039065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.039065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.010667 (E_RNA)
where:
Base-Base interactions energy: -127.908
where: short stacking energy: -49.535
Base-Backbone interact. energy: -0.171
local terms energy: -65.932419
where:
bonds (distance) C4'-P energy: -19.630
bonds (distance) P-C4' energy: -15.496
flat angles C4'-P-C4' energy: -12.781
flat angles P-C4'-P energy: -7.631
tors. eta vs tors. theta energy: -10.395
Dist. restrs. and SS energy: 1.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -145.916768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.916768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.757316 (E_RNA)
where:
Base-Base interactions energy: -100.652
where: short stacking energy: -38.048
Base-Backbone interact. energy: -1.196
local terms energy: -52.909381
where:
bonds (distance) C4'-P energy: -14.623
bonds (distance) P-C4' energy: -14.483
flat angles C4'-P-C4' energy: -12.743
flat angles P-C4'-P energy: -7.489
tors. eta vs tors. theta energy: -3.571
Dist. restrs. and SS energy: 8.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -280.448778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.448778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.999833 (E_RNA)
where:
Base-Base interactions energy: -204.453
where: short stacking energy: -79.732
Base-Backbone interact. energy: 0.301
local terms energy: -76.848262
where:
bonds (distance) C4'-P energy: -14.827
bonds (distance) P-C4' energy: -13.635
flat angles C4'-P-C4' energy: -15.799
flat angles P-C4'-P energy: -14.313
tors. eta vs tors. theta energy: -18.275
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: 2, replica: 7
=====================================
Write number: 28
Temperature: 0.964286
Total energy: -298.624653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.624653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.856111 (E_RNA)
where:
Base-Base interactions energy: -221.404
where: short stacking energy: -83.778
Base-Backbone interact. energy: 0.077
local terms energy: -77.529690
where:
bonds (distance) C4'-P energy: -18.265
bonds (distance) P-C4' energy: -18.458
flat angles C4'-P-C4' energy: -15.738
flat angles P-C4'-P energy: -11.498
tors. eta vs tors. theta energy: -13.571
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 28
Temperature: 1.028571
Total energy: -304.442796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.442796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.490512 (E_RNA)
where:
Base-Base interactions energy: -212.578
where: short stacking energy: -86.312
Base-Backbone interact. energy: -1.216
local terms energy: -90.696550
where:
bonds (distance) C4'-P energy: -13.188
bonds (distance) P-C4' energy: -18.860
flat angles C4'-P-C4' energy: -21.203
flat angles P-C4'-P energy: -15.054
tors. eta vs tors. theta energy: -22.393
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: 28
Temperature: 1.092857
Total energy: -264.308994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.308994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.851170 (E_RNA)
where:
Base-Base interactions energy: -187.560
where: short stacking energy: -70.247
Base-Backbone interact. energy: -0.427
local terms energy: -76.864038
where:
bonds (distance) C4'-P energy: -13.550
bonds (distance) P-C4' energy: -13.727
flat angles C4'-P-C4' energy: -21.303
flat angles P-C4'-P energy: -15.809
tors. eta vs tors. theta energy: -12.475
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: 5, replica: 4
=====================================
Write number: 28
Temperature: 1.157143
Total energy: -221.880146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.880146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.088450 (E_RNA)
where:
Base-Base interactions energy: -140.750
where: short stacking energy: -48.888
Base-Backbone interact. energy: -0.335
local terms energy: -84.002542
where:
bonds (distance) C4'-P energy: -22.320
bonds (distance) P-C4' energy: -21.971
flat angles C4'-P-C4' energy: -19.457
flat angles P-C4'-P energy: -8.984
tors. eta vs tors. theta energy: -11.270
Dist. restrs. and SS energy: 3.208 (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: 5
=====================================
Write number: 28
Temperature: 1.221429
Total energy: -209.626085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.626085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.078010 (E_RNA)
where:
Base-Base interactions energy: -143.793
where: short stacking energy: -52.840
Base-Backbone interact. energy: -0.617
local terms energy: -66.667717
where:
bonds (distance) C4'-P energy: -16.007
bonds (distance) P-C4' energy: -16.324
flat angles C4'-P-C4' energy: -19.883
flat angles P-C4'-P energy: -8.212
tors. eta vs tors. theta energy: -6.241
Dist. restrs. and SS energy: 1.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 28
Temperature: 1.285714
Total energy: -191.280139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.280139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.642508 (E_RNA)
where:
Base-Base interactions energy: -140.145
where: short stacking energy: -45.678
Base-Backbone interact. energy: -0.715
local terms energy: -53.782683
where:
bonds (distance) C4'-P energy: -17.535
bonds (distance) P-C4' energy: -17.063
flat angles C4'-P-C4' energy: -16.025
flat angles P-C4'-P energy: -3.820
tors. eta vs tors. theta energy: 0.660
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: 8, replica: 1
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -144.088081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.088081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.774027 (E_RNA)
where:
Base-Base interactions energy: -89.214
where: short stacking energy: -30.588
Base-Backbone interact. energy: -0.402
local terms energy: -62.157857
where:
bonds (distance) C4'-P energy: -18.743
bonds (distance) P-C4' energy: -16.322
flat angles C4'-P-C4' energy: -13.578
flat angles P-C4'-P energy: -11.706
tors. eta vs tors. theta energy: -1.808
Dist. restrs. and SS energy: 7.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -286.999318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.999318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.011158 (E_RNA)
where:
Base-Base interactions energy: -207.624
where: short stacking energy: -76.783
Base-Backbone interact. energy: -1.217
local terms energy: -78.170870
where:
bonds (distance) C4'-P energy: -20.933
bonds (distance) P-C4' energy: -15.825
flat angles C4'-P-C4' energy: -15.559
flat angles P-C4'-P energy: -11.282
tors. eta vs tors. theta energy: -14.573
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 29
Temperature: 0.964286
Total energy: -308.469948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.469948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.763548 (E_RNA)
where:
Base-Base interactions energy: -227.834
where: short stacking energy: -84.778
Base-Backbone interact. energy: 0.464
local terms energy: -81.393825
where:
bonds (distance) C4'-P energy: -16.625
bonds (distance) P-C4' energy: -19.736
flat angles C4'-P-C4' energy: -17.811
flat angles P-C4'-P energy: -12.333
tors. eta vs tors. theta energy: -14.889
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: 8
=====================================
Write number: 29
Temperature: 1.028571
Total energy: -295.405312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.405312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.432325 (E_RNA)
where:
Base-Base interactions energy: -212.837
where: short stacking energy: -86.219
Base-Backbone interact. energy: 3.079
local terms energy: -85.674785
where:
bonds (distance) C4'-P energy: -17.376
bonds (distance) P-C4' energy: -18.461
flat angles C4'-P-C4' energy: -20.196
flat angles P-C4'-P energy: -10.377
tors. eta vs tors. theta energy: -19.265
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: 6
=====================================
Write number: 29
Temperature: 1.092857
Total energy: -272.700036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.700036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.700036 (E_RNA)
where:
Base-Base interactions energy: -197.779
where: short stacking energy: -73.327
Base-Backbone interact. energy: -1.320
local terms energy: -73.600860
where:
bonds (distance) C4'-P energy: -20.062
bonds (distance) P-C4' energy: -12.647
flat angles C4'-P-C4' energy: -14.754
flat angles P-C4'-P energy: -12.486
tors. eta vs tors. theta energy: -13.652
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: 29
Temperature: 1.157143
Total energy: -219.448042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.448042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.412895 (E_RNA)
where:
Base-Base interactions energy: -154.141
where: short stacking energy: -67.789
Base-Backbone interact. energy: 1.130
local terms energy: -76.402441
where:
bonds (distance) C4'-P energy: -17.266
bonds (distance) P-C4' energy: -19.166
flat angles C4'-P-C4' energy: -17.283
flat angles P-C4'-P energy: -13.848
tors. eta vs tors. theta energy: -8.840
Dist. restrs. and SS energy: 9.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 29
Temperature: 1.221429
Total energy: -216.738735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.738735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.366437 (E_RNA)
where:
Base-Base interactions energy: -148.410
where: short stacking energy: -61.735
Base-Backbone interact. energy: 0.806
local terms energy: -72.762710
where:
bonds (distance) C4'-P energy: -15.965
bonds (distance) P-C4' energy: -19.114
flat angles C4'-P-C4' energy: -15.589
flat angles P-C4'-P energy: -12.886
tors. eta vs tors. theta energy: -9.209
Dist. restrs. and SS energy: 3.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 29
Temperature: 1.285714
Total energy: -222.121344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.121344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.077477 (E_RNA)
where:
Base-Base interactions energy: -150.797
where: short stacking energy: -49.053
Base-Backbone interact. energy: -0.281
local terms energy: -72.999159
where:
bonds (distance) C4'-P energy: -19.399
bonds (distance) P-C4' energy: -16.111
flat angles C4'-P-C4' energy: -14.535
flat angles P-C4'-P energy: -14.162
tors. eta vs tors. theta energy: -8.792
Dist. restrs. and SS energy: 1.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -149.346265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.346265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.548388 (E_RNA)
where:
Base-Base interactions energy: -98.614
where: short stacking energy: -36.697
Base-Backbone interact. energy: -1.015
local terms energy: -60.920095
where:
bonds (distance) C4'-P energy: -13.482
bonds (distance) P-C4' energy: -14.330
flat angles C4'-P-C4' energy: -19.503
flat angles P-C4'-P energy: -9.076
tors. eta vs tors. theta energy: -4.528
Dist. restrs. and SS energy: 11.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -307.093376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.093376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.309621 (E_RNA)
where:
Base-Base interactions energy: -233.799
where: short stacking energy: -83.170
Base-Backbone interact. energy: -1.989
local terms energy: -71.521796
where:
bonds (distance) C4'-P energy: -18.929
bonds (distance) P-C4' energy: -9.255
flat angles C4'-P-C4' energy: -18.590
flat angles P-C4'-P energy: -9.220
tors. eta vs tors. theta energy: -15.528
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: 2
=====================================
Write number: 30
Temperature: 0.964286
Total energy: -290.290990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.290990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.330183 (E_RNA)
where:
Base-Base interactions energy: -207.362
where: short stacking energy: -80.982
Base-Backbone interact. energy: -0.378
local terms energy: -82.590075
where:
bonds (distance) C4'-P energy: -20.177
bonds (distance) P-C4' energy: -19.018
flat angles C4'-P-C4' energy: -17.710
flat angles P-C4'-P energy: -7.397
tors. eta vs tors. theta energy: -18.288
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 30
Temperature: 1.028571
Total energy: -286.279908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.279908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.745837 (E_RNA)
where:
Base-Base interactions energy: -207.963
where: short stacking energy: -78.481
Base-Backbone interact. energy: 0.487
local terms energy: -79.269572
where:
bonds (distance) C4'-P energy: -14.036
bonds (distance) P-C4' energy: -17.892
flat angles C4'-P-C4' energy: -16.804
flat angles P-C4'-P energy: -14.080
tors. eta vs tors. theta energy: -16.457
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 30
Temperature: 1.092857
Total energy: -267.288222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.288222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.665904 (E_RNA)
where:
Base-Base interactions energy: -192.490
where: short stacking energy: -70.417
Base-Backbone interact. energy: -0.169
local terms energy: -75.006628
where:
bonds (distance) C4'-P energy: -20.444
bonds (distance) P-C4' energy: -19.375
flat angles C4'-P-C4' energy: -16.560
flat angles P-C4'-P energy: -11.611
tors. eta vs tors. theta energy: -7.017
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: 5, replica: 4
=====================================
Write number: 30
Temperature: 1.157143
Total energy: -226.418168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.418168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.532144 (E_RNA)
where:
Base-Base interactions energy: -151.330
where: short stacking energy: -58.881
Base-Backbone interact. energy: 0.024
local terms energy: -78.226285
where:
bonds (distance) C4'-P energy: -19.700
bonds (distance) P-C4' energy: -16.806
flat angles C4'-P-C4' energy: -19.128
flat angles P-C4'-P energy: -8.396
tors. eta vs tors. theta energy: -14.196
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: 6, replica: 5
=====================================
Write number: 30
Temperature: 1.221429
Total energy: -206.002671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.002671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.526275 (E_RNA)
where:
Base-Base interactions energy: -145.247
where: short stacking energy: -62.281
Base-Backbone interact. energy: -1.155
local terms energy: -69.123695
where:
bonds (distance) C4'-P energy: -20.713
bonds (distance) P-C4' energy: -14.266
flat angles C4'-P-C4' energy: -10.564
flat angles P-C4'-P energy: -13.946
tors. eta vs tors. theta energy: -9.636
Dist. restrs. and SS energy: 9.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 30
Temperature: 1.285714
Total energy: -207.204494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.204494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.973165 (E_RNA)
where:
Base-Base interactions energy: -151.226
where: short stacking energy: -48.365
Base-Backbone interact. energy: 0.466
local terms energy: -60.213063
where:
bonds (distance) C4'-P energy: -14.134
bonds (distance) P-C4' energy: -20.146
flat angles C4'-P-C4' energy: -12.684
flat angles P-C4'-P energy: -9.336
tors. eta vs tors. theta energy: -3.913
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: 30
Temperature: 1.350000
Total energy: -146.635015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.635015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.562319 (E_RNA)
where:
Base-Base interactions energy: -103.316
where: short stacking energy: -36.702
Base-Backbone interact. energy: -0.917
local terms energy: -45.329545
where:
bonds (distance) C4'-P energy: -11.121
bonds (distance) P-C4' energy: -17.415
flat angles C4'-P-C4' energy: -8.507
flat angles P-C4'-P energy: -6.741
tors. eta vs tors. theta energy: -1.546
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: 1, replica: 7
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -312.153025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.153025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.222559 (E_RNA)
where:
Base-Base interactions energy: -225.685
where: short stacking energy: -81.513
Base-Backbone interact. energy: -2.658
local terms energy: -83.879429
where:
bonds (distance) C4'-P energy: -18.213
bonds (distance) P-C4' energy: -21.465
flat angles C4'-P-C4' energy: -14.809
flat angles P-C4'-P energy: -15.100
tors. eta vs tors. theta energy: -14.293
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: 2
=====================================
Write number: 31
Temperature: 0.964286
Total energy: -289.790099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.790099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.918116 (E_RNA)
where:
Base-Base interactions energy: -204.219
where: short stacking energy: -78.971
Base-Backbone interact. energy: -1.586
local terms energy: -84.112681
where:
bonds (distance) C4'-P energy: -16.275
bonds (distance) P-C4' energy: -19.556
flat angles C4'-P-C4' energy: -20.212
flat angles P-C4'-P energy: -9.976
tors. eta vs tors. theta energy: -18.094
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: 8
=====================================
Write number: 31
Temperature: 1.028571
Total energy: -298.202236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.202236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.213343 (E_RNA)
where:
Base-Base interactions energy: -214.325
where: short stacking energy: -82.783
Base-Backbone interact. energy: -0.398
local terms energy: -83.491065
where:
bonds (distance) C4'-P energy: -16.295
bonds (distance) P-C4' energy: -13.527
flat angles C4'-P-C4' energy: -19.411
flat angles P-C4'-P energy: -11.459
tors. eta vs tors. theta energy: -22.799
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 31
Temperature: 1.092857
Total energy: -264.257402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.257402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.530331 (E_RNA)
where:
Base-Base interactions energy: -188.572
where: short stacking energy: -61.020
Base-Backbone interact. energy: -0.571
local terms energy: -75.386697
where:
bonds (distance) C4'-P energy: -15.280
bonds (distance) P-C4' energy: -18.285
flat angles C4'-P-C4' energy: -22.768
flat angles P-C4'-P energy: -10.397
tors. eta vs tors. theta energy: -8.657
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 31
Temperature: 1.157143
Total energy: -241.910270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.910270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.925232 (E_RNA)
where:
Base-Base interactions energy: -164.672
where: short stacking energy: -72.968
Base-Backbone interact. energy: -0.406
local terms energy: -82.847250
where:
bonds (distance) C4'-P energy: -19.222
bonds (distance) P-C4' energy: -15.543
flat angles C4'-P-C4' energy: -20.114
flat angles P-C4'-P energy: -13.079
tors. eta vs tors. theta energy: -14.889
Dist. restrs. and SS energy: 6.015 (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: 5
=====================================
Write number: 31
Temperature: 1.221429
Total energy: -214.817130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.817130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.884171 (E_RNA)
where:
Base-Base interactions energy: -152.662
where: short stacking energy: -60.639
Base-Backbone interact. energy: 0.419
local terms energy: -66.640820
where:
bonds (distance) C4'-P energy: -16.451
bonds (distance) P-C4' energy: -15.653
flat angles C4'-P-C4' energy: -13.226
flat angles P-C4'-P energy: -9.710
tors. eta vs tors. theta energy: -11.601
Dist. restrs. and SS energy: 4.067 (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: 3
=====================================
Write number: 31
Temperature: 1.285714
Total energy: -211.555919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.555919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.547932 (E_RNA)
where:
Base-Base interactions energy: -149.029
where: short stacking energy: -53.684
Base-Backbone interact. energy: -0.332
local terms energy: -64.187172
where:
bonds (distance) C4'-P energy: -14.691
bonds (distance) P-C4' energy: -18.126
flat angles C4'-P-C4' energy: -11.319
flat angles P-C4'-P energy: -10.696
tors. eta vs tors. theta energy: -9.355
Dist. restrs. and SS energy: 1.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -129.978899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.978899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.677500 (E_RNA)
where:
Base-Base interactions energy: -93.059
where: short stacking energy: -27.370
Base-Backbone interact. energy: 0.608
local terms energy: -47.227302
where:
bonds (distance) C4'-P energy: -11.900
bonds (distance) P-C4' energy: -20.247
flat angles C4'-P-C4' energy: -9.063
flat angles P-C4'-P energy: -4.458
tors. eta vs tors. theta energy: -1.559
Dist. restrs. and SS energy: 9.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -312.470904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.470904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.548603 (E_RNA)
where:
Base-Base interactions energy: -232.090
where: short stacking energy: -80.776
Base-Backbone interact. energy: -0.743
local terms energy: -79.715779
where:
bonds (distance) C4'-P energy: -17.670
bonds (distance) P-C4' energy: -18.928
flat angles C4'-P-C4' energy: -17.180
flat angles P-C4'-P energy: -9.458
tors. eta vs tors. theta energy: -16.480
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: 2
=====================================
Write number: 32
Temperature: 0.964286
Total energy: -293.641144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.641144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.692135 (E_RNA)
where:
Base-Base interactions energy: -217.308
where: short stacking energy: -88.167
Base-Backbone interact. energy: -0.612
local terms energy: -75.771677
where:
bonds (distance) C4'-P energy: -18.858
bonds (distance) P-C4' energy: -18.407
flat angles C4'-P-C4' energy: -13.212
flat angles P-C4'-P energy: -5.231
tors. eta vs tors. theta energy: -20.064
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: 32
Temperature: 1.028571
Total energy: -293.430397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.430397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.479307 (E_RNA)
where:
Base-Base interactions energy: -216.236
where: short stacking energy: -84.620
Base-Backbone interact. energy: -0.326
local terms energy: -76.918074
where:
bonds (distance) C4'-P energy: -15.936
bonds (distance) P-C4' energy: -19.149
flat angles C4'-P-C4' energy: -18.616
flat angles P-C4'-P energy: -5.917
tors. eta vs tors. theta energy: -17.301
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 32
Temperature: 1.092857
Total energy: -253.936658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.936658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.081502 (E_RNA)
where:
Base-Base interactions energy: -177.471
where: short stacking energy: -58.577
Base-Backbone interact. energy: -0.166
local terms energy: -76.444531
where:
bonds (distance) C4'-P energy: -10.981
bonds (distance) P-C4' energy: -23.612
flat angles C4'-P-C4' energy: -17.779
flat angles P-C4'-P energy: -13.366
tors. eta vs tors. theta energy: -10.706
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: 5, replica: 5
=====================================
Write number: 32
Temperature: 1.157143
Total energy: -234.534446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.534446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.132507 (E_RNA)
where:
Base-Base interactions energy: -167.817
where: short stacking energy: -74.547
Base-Backbone interact. energy: -0.793
local terms energy: -69.522793
where:
bonds (distance) C4'-P energy: -14.123
bonds (distance) P-C4' energy: -17.624
flat angles C4'-P-C4' energy: -11.699
flat angles P-C4'-P energy: -12.625
tors. eta vs tors. theta energy: -13.452
Dist. restrs. and SS energy: 3.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 32
Temperature: 1.221429
Total energy: -240.067549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.067549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.793170 (E_RNA)
where:
Base-Base interactions energy: -167.581
where: short stacking energy: -69.293
Base-Backbone interact. energy: 0.910
local terms energy: -77.121239
where:
bonds (distance) C4'-P energy: -22.018
bonds (distance) P-C4' energy: -21.468
flat angles C4'-P-C4' energy: -15.611
flat angles P-C4'-P energy: -9.421
tors. eta vs tors. theta energy: -8.604
Dist. restrs. and SS energy: 3.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 32
Temperature: 1.285714
Total energy: -201.286976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.286976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.685893 (E_RNA)
where:
Base-Base interactions energy: -132.747
where: short stacking energy: -50.708
Base-Backbone interact. energy: -0.915
local terms energy: -71.023517
where:
bonds (distance) C4'-P energy: -16.767
bonds (distance) P-C4' energy: -19.849
flat angles C4'-P-C4' energy: -14.922
flat angles P-C4'-P energy: -11.667
tors. eta vs tors. theta energy: -7.820
Dist. restrs. and SS energy: 3.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -149.712845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.712845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.217106 (E_RNA)
where:
Base-Base interactions energy: -94.136
where: short stacking energy: -42.781
Base-Backbone interact. energy: -1.242
local terms energy: -67.838950
where:
bonds (distance) C4'-P energy: -17.790
bonds (distance) P-C4' energy: -14.004
flat angles C4'-P-C4' energy: -17.077
flat angles P-C4'-P energy: -13.762
tors. eta vs tors. theta energy: -5.206
Dist. restrs. and SS energy: 13.504 (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: 7
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -301.605467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.605467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.774778 (E_RNA)
where:
Base-Base interactions energy: -222.332
where: short stacking energy: -78.662
Base-Backbone interact. energy: 0.541
local terms energy: -79.983767
where:
bonds (distance) C4'-P energy: -19.132
bonds (distance) P-C4' energy: -18.041
flat angles C4'-P-C4' energy: -19.465
flat angles P-C4'-P energy: -6.022
tors. eta vs tors. theta energy: -17.324
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: 33
Temperature: 0.964286
Total energy: -287.635398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.635398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.927359 (E_RNA)
where:
Base-Base interactions energy: -210.309
where: short stacking energy: -80.944
Base-Backbone interact. energy: 0.899
local terms energy: -78.517530
where:
bonds (distance) C4'-P energy: -16.353
bonds (distance) P-C4' energy: -14.940
flat angles C4'-P-C4' energy: -20.606
flat angles P-C4'-P energy: -9.911
tors. eta vs tors. theta energy: -16.707
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: 2
=====================================
Write number: 33
Temperature: 1.028571
Total energy: -282.957719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.957719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.957719 (E_RNA)
where:
Base-Base interactions energy: -210.387
where: short stacking energy: -85.739
Base-Backbone interact. energy: -1.104
local terms energy: -71.466817
where:
bonds (distance) C4'-P energy: -15.932
bonds (distance) P-C4' energy: -14.803
flat angles C4'-P-C4' energy: -12.566
flat angles P-C4'-P energy: -10.925
tors. eta vs tors. theta energy: -17.241
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: 33
Temperature: 1.092857
Total energy: -258.804355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.804355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.841776 (E_RNA)
where:
Base-Base interactions energy: -178.287
where: short stacking energy: -67.470
Base-Backbone interact. energy: -0.559
local terms energy: -79.996433
where:
bonds (distance) C4'-P energy: -20.664
bonds (distance) P-C4' energy: -19.119
flat angles C4'-P-C4' energy: -19.523
flat angles P-C4'-P energy: -8.496
tors. eta vs tors. theta energy: -12.194
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: 5
=====================================
Write number: 33
Temperature: 1.157143
Total energy: -238.401797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.401797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.619621 (E_RNA)
where:
Base-Base interactions energy: -169.064
where: short stacking energy: -64.080
Base-Backbone interact. energy: -0.556
local terms energy: -70.998653
where:
bonds (distance) C4'-P energy: -12.380
bonds (distance) P-C4' energy: -22.056
flat angles C4'-P-C4' energy: -13.449
flat angles P-C4'-P energy: -12.305
tors. eta vs tors. theta energy: -10.808
Dist. restrs. and SS energy: 2.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 33
Temperature: 1.221429
Total energy: -228.986260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.986260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.038267 (E_RNA)
where:
Base-Base interactions energy: -166.522
where: short stacking energy: -57.910
Base-Backbone interact. energy: 0.128
local terms energy: -67.644766
where:
bonds (distance) C4'-P energy: -10.421
bonds (distance) P-C4' energy: -18.914
flat angles C4'-P-C4' energy: -15.950
flat angles P-C4'-P energy: -9.602
tors. eta vs tors. theta energy: -12.758
Dist. restrs. and SS energy: 5.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 33
Temperature: 1.285714
Total energy: -204.365315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.365315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.280710 (E_RNA)
where:
Base-Base interactions energy: -135.346
where: short stacking energy: -50.397
Base-Backbone interact. energy: -0.319
local terms energy: -71.615896
where:
bonds (distance) C4'-P energy: -16.289
bonds (distance) P-C4' energy: -17.368
flat angles C4'-P-C4' energy: -14.224
flat angles P-C4'-P energy: -12.575
tors. eta vs tors. theta energy: -11.160
Dist. restrs. and SS energy: 2.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -138.586131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.586131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.864677 (E_RNA)
where:
Base-Base interactions energy: -83.727
where: short stacking energy: -25.706
Base-Backbone interact. energy: -0.629
local terms energy: -59.508376
where:
bonds (distance) C4'-P energy: -14.430
bonds (distance) P-C4' energy: -20.224
flat angles C4'-P-C4' energy: -15.910
flat angles P-C4'-P energy: -12.229
tors. eta vs tors. theta energy: 3.285
Dist. restrs. and SS energy: 5.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -315.550186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.550186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.754901 (E_RNA)
where:
Base-Base interactions energy: -231.998
where: short stacking energy: -87.276
Base-Backbone interact. energy: -1.072
local terms energy: -82.685021
where:
bonds (distance) C4'-P energy: -20.526
bonds (distance) P-C4' energy: -18.570
flat angles C4'-P-C4' energy: -17.803
flat angles P-C4'-P energy: -5.839
tors. eta vs tors. theta energy: -19.948
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 34
Temperature: 0.964286
Total energy: -313.996552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.996552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.414244 (E_RNA)
where:
Base-Base interactions energy: -218.661
where: short stacking energy: -90.647
Base-Backbone interact. energy: -0.118
local terms energy: -95.634773
where:
bonds (distance) C4'-P energy: -17.943
bonds (distance) P-C4' energy: -17.543
flat angles C4'-P-C4' energy: -23.248
flat angles P-C4'-P energy: -14.905
tors. eta vs tors. theta energy: -21.996
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: 3, replica: 6
=====================================
Write number: 34
Temperature: 1.028571
Total energy: -264.544153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.544153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.958471 (E_RNA)
where:
Base-Base interactions energy: -190.332
where: short stacking energy: -73.834
Base-Backbone interact. energy: 0.010
local terms energy: -74.636514
where:
bonds (distance) C4'-P energy: -17.280
bonds (distance) P-C4' energy: -16.627
flat angles C4'-P-C4' energy: -16.340
flat angles P-C4'-P energy: -10.847
tors. eta vs tors. theta energy: -13.542
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 34
Temperature: 1.092857
Total energy: -278.928102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.928102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.962002 (E_RNA)
where:
Base-Base interactions energy: -196.231
where: short stacking energy: -69.359
Base-Backbone interact. energy: -0.502
local terms energy: -82.229219
where:
bonds (distance) C4'-P energy: -18.954
bonds (distance) P-C4' energy: -19.817
flat angles C4'-P-C4' energy: -20.514
flat angles P-C4'-P energy: -8.050
tors. eta vs tors. theta energy: -14.895
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 34
Temperature: 1.157143
Total energy: -224.327565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.327565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.059086 (E_RNA)
where:
Base-Base interactions energy: -164.691
where: short stacking energy: -69.907
Base-Backbone interact. energy: -0.162
local terms energy: -68.206251
where:
bonds (distance) C4'-P energy: -12.821
bonds (distance) P-C4' energy: -19.260
flat angles C4'-P-C4' energy: -17.652
flat angles P-C4'-P energy: -8.331
tors. eta vs tors. theta energy: -10.142
Dist. restrs. and SS energy: 8.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 34
Temperature: 1.221429
Total energy: -195.039136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.039136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.297704 (E_RNA)
where:
Base-Base interactions energy: -144.555
where: short stacking energy: -75.353
Base-Backbone interact. energy: -0.804
local terms energy: -53.938492
where:
bonds (distance) C4'-P energy: -11.529
bonds (distance) P-C4' energy: -13.259
flat angles C4'-P-C4' energy: -7.328
flat angles P-C4'-P energy: -7.239
tors. eta vs tors. theta energy: -14.584
Dist. restrs. and SS energy: 4.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 34
Temperature: 1.285714
Total energy: -223.427484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.427484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.704080 (E_RNA)
where:
Base-Base interactions energy: -153.244
where: short stacking energy: -60.624
Base-Backbone interact. energy: -0.803
local terms energy: -73.657210
where:
bonds (distance) C4'-P energy: -11.259
bonds (distance) P-C4' energy: -17.839
flat angles C4'-P-C4' energy: -18.387
flat angles P-C4'-P energy: -12.857
tors. eta vs tors. theta energy: -13.315
Dist. restrs. and SS energy: 4.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -158.230565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.230565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.837909 (E_RNA)
where:
Base-Base interactions energy: -104.051
where: short stacking energy: -43.544
Base-Backbone interact. energy: 0.458
local terms energy: -60.244650
where:
bonds (distance) C4'-P energy: -15.319
bonds (distance) P-C4' energy: -19.530
flat angles C4'-P-C4' energy: -14.746
flat angles P-C4'-P energy: -8.068
tors. eta vs tors. theta energy: -2.581
Dist. restrs. and SS energy: 5.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -300.002995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.002995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.048398 (E_RNA)
where:
Base-Base interactions energy: -222.236
where: short stacking energy: -85.084
Base-Backbone interact. energy: -0.231
local terms energy: -77.581334
where:
bonds (distance) C4'-P energy: -17.885
bonds (distance) P-C4' energy: -14.461
flat angles C4'-P-C4' energy: -16.397
flat angles P-C4'-P energy: -12.445
tors. eta vs tors. theta energy: -16.393
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 35
Temperature: 0.964286
Total energy: -304.463962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.463962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.520665 (E_RNA)
where:
Base-Base interactions energy: -212.510
where: short stacking energy: -83.942
Base-Backbone interact. energy: -0.125
local terms energy: -91.885326
where:
bonds (distance) C4'-P energy: -17.392
bonds (distance) P-C4' energy: -20.534
flat angles C4'-P-C4' energy: -19.483
flat angles P-C4'-P energy: -13.084
tors. eta vs tors. theta energy: -21.391
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: 35
Temperature: 1.028571
Total energy: -267.126062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.126062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.152441 (E_RNA)
where:
Base-Base interactions energy: -189.257
where: short stacking energy: -70.752
Base-Backbone interact. energy: -0.320
local terms energy: -77.576245
where:
bonds (distance) C4'-P energy: -16.178
bonds (distance) P-C4' energy: -21.726
flat angles C4'-P-C4' energy: -15.374
flat angles P-C4'-P energy: -13.203
tors. eta vs tors. theta energy: -11.096
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: 2
=====================================
Write number: 35
Temperature: 1.092857
Total energy: -271.466972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.466972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.615264 (E_RNA)
where:
Base-Base interactions energy: -205.735
where: short stacking energy: -80.439
Base-Backbone interact. energy: -0.797
local terms energy: -65.083192
where:
bonds (distance) C4'-P energy: -19.228
bonds (distance) P-C4' energy: -14.862
flat angles C4'-P-C4' energy: -5.451
flat angles P-C4'-P energy: -11.482
tors. eta vs tors. theta energy: -14.060
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: 4
=====================================
Write number: 35
Temperature: 1.157143
Total energy: -205.389257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.389257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.856865 (E_RNA)
where:
Base-Base interactions energy: -151.132
where: short stacking energy: -66.483
Base-Backbone interact. energy: -0.189
local terms energy: -61.535754
where:
bonds (distance) C4'-P energy: -9.995
bonds (distance) P-C4' energy: -13.554
flat angles C4'-P-C4' energy: -16.045
flat angles P-C4'-P energy: -11.036
tors. eta vs tors. theta energy: -10.906
Dist. restrs. and SS energy: 7.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 35
Temperature: 1.221429
Total energy: -211.481110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.481110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.898283 (E_RNA)
where:
Base-Base interactions energy: -139.171
where: short stacking energy: -59.754
Base-Backbone interact. energy: -0.972
local terms energy: -78.755691
where:
bonds (distance) C4'-P energy: -17.195
bonds (distance) P-C4' energy: -19.971
flat angles C4'-P-C4' energy: -19.799
flat angles P-C4'-P energy: -8.757
tors. eta vs tors. theta energy: -13.035
Dist. restrs. and SS energy: 7.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 35
Temperature: 1.285714
Total energy: -185.471039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.471039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.084876 (E_RNA)
where:
Base-Base interactions energy: -131.677
where: short stacking energy: -50.480
Base-Backbone interact. energy: 0.537
local terms energy: -63.944822
where:
bonds (distance) C4'-P energy: -18.126
bonds (distance) P-C4' energy: -11.898
flat angles C4'-P-C4' energy: -9.715
flat angles P-C4'-P energy: -15.048
tors. eta vs tors. theta energy: -9.158
Dist. restrs. and SS energy: 9.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -137.677350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.677350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.843326 (E_RNA)
where:
Base-Base interactions energy: -72.626
where: short stacking energy: -28.021
Base-Backbone interact. energy: -0.380
local terms energy: -68.836952
where:
bonds (distance) C4'-P energy: -12.500
bonds (distance) P-C4' energy: -21.740
flat angles C4'-P-C4' energy: -20.087
flat angles P-C4'-P energy: -8.669
tors. eta vs tors. theta energy: -5.841
Dist. restrs. and SS energy: 4.166 (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: 36
Temperature: 0.900000
Total energy: -311.732282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.732282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.824827 (E_RNA)
where:
Base-Base interactions energy: -216.763
where: short stacking energy: -82.153
Base-Backbone interact. energy: -0.041
local terms energy: -95.021458
where:
bonds (distance) C4'-P energy: -19.806
bonds (distance) P-C4' energy: -23.080
flat angles C4'-P-C4' energy: -18.750
flat angles P-C4'-P energy: -15.288
tors. eta vs tors. theta energy: -18.097
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: 7
=====================================
Write number: 36
Temperature: 0.964286
Total energy: -303.905779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.905779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.968801 (E_RNA)
where:
Base-Base interactions energy: -225.569
where: short stacking energy: -75.694
Base-Backbone interact. energy: -0.107
local terms energy: -78.293429
where:
bonds (distance) C4'-P energy: -18.926
bonds (distance) P-C4' energy: -20.544
flat angles C4'-P-C4' energy: -10.558
flat angles P-C4'-P energy: -11.154
tors. eta vs tors. theta energy: -17.111
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: 2
=====================================
Write number: 36
Temperature: 1.028571
Total energy: -288.933216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.933216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.966676 (E_RNA)
where:
Base-Base interactions energy: -201.208
where: short stacking energy: -77.988
Base-Backbone interact. energy: -1.146
local terms energy: -86.612618
where:
bonds (distance) C4'-P energy: -21.049
bonds (distance) P-C4' energy: -18.252
flat angles C4'-P-C4' energy: -15.965
flat angles P-C4'-P energy: -10.276
tors. eta vs tors. theta energy: -21.071
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 36
Temperature: 1.092857
Total energy: -259.458785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.458785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.525941 (E_RNA)
where:
Base-Base interactions energy: -180.450
where: short stacking energy: -76.727
Base-Backbone interact. energy: -0.569
local terms energy: -78.507379
where:
bonds (distance) C4'-P energy: -19.579
bonds (distance) P-C4' energy: -16.882
flat angles C4'-P-C4' energy: -17.317
flat angles P-C4'-P energy: -11.254
tors. eta vs tors. theta energy: -13.476
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: 5, replica: 3
=====================================
Write number: 36
Temperature: 1.157143
Total energy: -233.370958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.370958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.847317 (E_RNA)
where:
Base-Base interactions energy: -159.466
where: short stacking energy: -66.750
Base-Backbone interact. energy: 1.132
local terms energy: -77.512711
where:
bonds (distance) C4'-P energy: -16.032
bonds (distance) P-C4' energy: -21.479
flat angles C4'-P-C4' energy: -12.889
flat angles P-C4'-P energy: -10.524
tors. eta vs tors. theta energy: -16.589
Dist. restrs. and SS energy: 2.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 36
Temperature: 1.221429
Total energy: -213.135905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.135905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.991185 (E_RNA)
where:
Base-Base interactions energy: -144.136
where: short stacking energy: -48.298
Base-Backbone interact. energy: -0.321
local terms energy: -69.534695
where:
bonds (distance) C4'-P energy: -16.529
bonds (distance) P-C4' energy: -17.322
flat angles C4'-P-C4' energy: -10.528
flat angles P-C4'-P energy: -12.670
tors. eta vs tors. theta energy: -12.486
Dist. restrs. and SS energy: 0.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 36
Temperature: 1.285714
Total energy: -200.244137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.244137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.193511 (E_RNA)
where:
Base-Base interactions energy: -135.167
where: short stacking energy: -55.392
Base-Backbone interact. energy: -0.901
local terms energy: -70.124992
where:
bonds (distance) C4'-P energy: -16.506
bonds (distance) P-C4' energy: -19.458
flat angles C4'-P-C4' energy: -10.933
flat angles P-C4'-P energy: -13.515
tors. eta vs tors. theta energy: -9.714
Dist. restrs. and SS energy: 5.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -147.500327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.500327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.827194 (E_RNA)
where:
Base-Base interactions energy: -100.545
where: short stacking energy: -47.113
Base-Backbone interact. energy: -0.611
local terms energy: -52.671245
where:
bonds (distance) C4'-P energy: -15.212
bonds (distance) P-C4' energy: -21.031
flat angles C4'-P-C4' energy: -8.741
flat angles P-C4'-P energy: -5.080
tors. eta vs tors. theta energy: -2.608
Dist. restrs. and SS energy: 6.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -299.408721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.408721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.430820 (E_RNA)
where:
Base-Base interactions energy: -208.650
where: short stacking energy: -86.117
Base-Backbone interact. energy: 1.923
local terms energy: -92.703642
where:
bonds (distance) C4'-P energy: -13.633
bonds (distance) P-C4' energy: -20.082
flat angles C4'-P-C4' energy: -21.364
flat angles P-C4'-P energy: -16.395
tors. eta vs tors. theta energy: -21.229
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: 2
=====================================
Write number: 37
Temperature: 0.964286
Total energy: -289.397855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.397855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.404141 (E_RNA)
where:
Base-Base interactions energy: -209.657
where: short stacking energy: -72.311
Base-Backbone interact. energy: -1.250
local terms energy: -78.497617
where:
bonds (distance) C4'-P energy: -17.925
bonds (distance) P-C4' energy: -18.409
flat angles C4'-P-C4' energy: -13.578
flat angles P-C4'-P energy: -9.930
tors. eta vs tors. theta energy: -18.656
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: 37
Temperature: 1.028571
Total energy: -288.105835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.105835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.193950 (E_RNA)
where:
Base-Base interactions energy: -205.905
where: short stacking energy: -73.152
Base-Backbone interact. energy: -0.633
local terms energy: -81.656009
where:
bonds (distance) C4'-P energy: -16.094
bonds (distance) P-C4' energy: -22.796
flat angles C4'-P-C4' energy: -15.629
flat angles P-C4'-P energy: -9.823
tors. eta vs tors. theta energy: -17.314
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 37
Temperature: 1.092857
Total energy: -253.751899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.751899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.153125 (E_RNA)
where:
Base-Base interactions energy: -182.855
where: short stacking energy: -69.169
Base-Backbone interact. energy: 0.995
local terms energy: -72.292649
where:
bonds (distance) C4'-P energy: -14.330
bonds (distance) P-C4' energy: -20.401
flat angles C4'-P-C4' energy: -20.799
flat angles P-C4'-P energy: -9.818
tors. eta vs tors. theta energy: -6.946
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 37
Temperature: 1.157143
Total energy: -248.291835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.291835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.357524 (E_RNA)
where:
Base-Base interactions energy: -162.204
where: short stacking energy: -67.265
Base-Backbone interact. energy: -1.396
local terms energy: -86.757683
where:
bonds (distance) C4'-P energy: -20.429
bonds (distance) P-C4' energy: -21.048
flat angles C4'-P-C4' energy: -13.227
flat angles P-C4'-P energy: -14.407
tors. eta vs tors. theta energy: -17.648
Dist. restrs. and SS energy: 2.066 (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: 5
=====================================
Write number: 37
Temperature: 1.221429
Total energy: -190.488660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.488660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.579189 (E_RNA)
where:
Base-Base interactions energy: -131.533
where: short stacking energy: -51.887
Base-Backbone interact. energy: 1.315
local terms energy: -70.360458
where:
bonds (distance) C4'-P energy: -17.400
bonds (distance) P-C4' energy: -15.718
flat angles C4'-P-C4' energy: -20.869
flat angles P-C4'-P energy: -11.618
tors. eta vs tors. theta energy: -4.755
Dist. restrs. and SS energy: 10.091 (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: 37
Temperature: 1.285714
Total energy: -250.383151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.383151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.468728 (E_RNA)
where:
Base-Base interactions energy: -172.971
where: short stacking energy: -65.927
Base-Backbone interact. energy: -0.738
local terms energy: -77.760387
where:
bonds (distance) C4'-P energy: -13.517
bonds (distance) P-C4' energy: -14.486
flat angles C4'-P-C4' energy: -20.138
flat angles P-C4'-P energy: -12.160
tors. eta vs tors. theta energy: -17.459
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: 1
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -173.336383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.336383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.115255 (E_RNA)
where:
Base-Base interactions energy: -127.077
where: short stacking energy: -48.819
Base-Backbone interact. energy: 1.124
local terms energy: -48.162489
where:
bonds (distance) C4'-P energy: -14.097
bonds (distance) P-C4' energy: -10.621
flat angles C4'-P-C4' energy: -9.787
flat angles P-C4'-P energy: -6.994
tors. eta vs tors. theta energy: -6.663
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -300.350090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.350090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.350090 (E_RNA)
where:
Base-Base interactions energy: -215.585
where: short stacking energy: -74.723
Base-Backbone interact. energy: -0.887
local terms energy: -83.878067
where:
bonds (distance) C4'-P energy: -19.746
bonds (distance) P-C4' energy: -18.847
flat angles C4'-P-C4' energy: -14.575
flat angles P-C4'-P energy: -12.491
tors. eta vs tors. theta energy: -18.219
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: 38
Temperature: 0.964286
Total energy: -294.235230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.235230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.276345 (E_RNA)
where:
Base-Base interactions energy: -207.792
where: short stacking energy: -86.176
Base-Backbone interact. energy: 1.301
local terms energy: -87.785415
where:
bonds (distance) C4'-P energy: -16.209
bonds (distance) P-C4' energy: -21.464
flat angles C4'-P-C4' energy: -21.241
flat angles P-C4'-P energy: -10.928
tors. eta vs tors. theta energy: -17.943
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: 7
=====================================
Write number: 38
Temperature: 1.028571
Total energy: -296.894875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.894875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.943159 (E_RNA)
where:
Base-Base interactions energy: -213.070
where: short stacking energy: -78.649
Base-Backbone interact. energy: -1.357
local terms energy: -82.515914
where:
bonds (distance) C4'-P energy: -17.046
bonds (distance) P-C4' energy: -20.440
flat angles C4'-P-C4' energy: -15.694
flat angles P-C4'-P energy: -10.711
tors. eta vs tors. theta energy: -18.624
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: 38
Temperature: 1.092857
Total energy: -258.478083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.478083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.527476 (E_RNA)
where:
Base-Base interactions energy: -196.668
where: short stacking energy: -77.584
Base-Backbone interact. energy: 0.345
local terms energy: -62.204572
where:
bonds (distance) C4'-P energy: -17.191
bonds (distance) P-C4' energy: -15.871
flat angles C4'-P-C4' energy: -11.584
flat angles P-C4'-P energy: -5.662
tors. eta vs tors. theta energy: -11.897
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: 38
Temperature: 1.157143
Total energy: -283.106732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.106732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.377792 (E_RNA)
where:
Base-Base interactions energy: -197.468
where: short stacking energy: -71.823
Base-Backbone interact. energy: -0.295
local terms energy: -85.614586
where:
bonds (distance) C4'-P energy: -15.712
bonds (distance) P-C4' energy: -18.977
flat angles C4'-P-C4' energy: -19.342
flat angles P-C4'-P energy: -12.243
tors. eta vs tors. theta energy: -19.340
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: 5
=====================================
Write number: 38
Temperature: 1.221429
Total energy: -210.721292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.721292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.807557 (E_RNA)
where:
Base-Base interactions energy: -143.023
where: short stacking energy: -61.913
Base-Backbone interact. energy: 0.439
local terms energy: -75.223961
where:
bonds (distance) C4'-P energy: -15.298
bonds (distance) P-C4' energy: -18.178
flat angles C4'-P-C4' energy: -15.105
flat angles P-C4'-P energy: -14.996
tors. eta vs tors. theta energy: -11.647
Dist. restrs. and SS energy: 7.086 (S_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: 38
Temperature: 1.285714
Total energy: -225.200807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.200807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.654873 (E_RNA)
where:
Base-Base interactions energy: -161.493
where: short stacking energy: -61.876
Base-Backbone interact. energy: 2.117
local terms energy: -72.279531
where:
bonds (distance) C4'-P energy: -13.542
bonds (distance) P-C4' energy: -16.932
flat angles C4'-P-C4' energy: -16.252
flat angles P-C4'-P energy: -13.034
tors. eta vs tors. theta energy: -12.520
Dist. restrs. and SS energy: 6.454 (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: 1
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -158.625588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.625588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.663927 (E_RNA)
where:
Base-Base interactions energy: -111.507
where: short stacking energy: -40.508
Base-Backbone interact. energy: 6.096
local terms energy: -56.253205
where:
bonds (distance) C4'-P energy: -16.390
bonds (distance) P-C4' energy: -9.313
flat angles C4'-P-C4' energy: -20.437
flat angles P-C4'-P energy: -7.196
tors. eta vs tors. theta energy: -2.917
Dist. restrs. and SS energy: 3.038 (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: 2
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -305.146927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.146927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.218248 (E_RNA)
where:
Base-Base interactions energy: -222.260
where: short stacking energy: -81.250
Base-Backbone interact. energy: -1.726
local terms energy: -81.232167
where:
bonds (distance) C4'-P energy: -16.995
bonds (distance) P-C4' energy: -19.326
flat angles C4'-P-C4' energy: -19.389
flat angles P-C4'-P energy: -7.965
tors. eta vs tors. theta energy: -17.557
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 39
Temperature: 0.964286
Total energy: -298.411812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.411812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.499493 (E_RNA)
where:
Base-Base interactions energy: -216.990
where: short stacking energy: -81.927
Base-Backbone interact. energy: -0.555
local terms energy: -80.954095
where:
bonds (distance) C4'-P energy: -18.993
bonds (distance) P-C4' energy: -18.546
flat angles C4'-P-C4' energy: -14.371
flat angles P-C4'-P energy: -11.967
tors. eta vs tors. theta energy: -17.077
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 39
Temperature: 1.028571
Total energy: -285.979210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.979210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.349353 (E_RNA)
where:
Base-Base interactions energy: -203.677
where: short stacking energy: -76.748
Base-Backbone interact. energy: -0.422
local terms energy: -82.250086
where:
bonds (distance) C4'-P energy: -18.673
bonds (distance) P-C4' energy: -9.497
flat angles C4'-P-C4' energy: -22.028
flat angles P-C4'-P energy: -15.335
tors. eta vs tors. theta energy: -16.717
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 39
Temperature: 1.092857
Total energy: -272.819516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.819516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.087922 (E_RNA)
where:
Base-Base interactions energy: -190.566
where: short stacking energy: -78.390
Base-Backbone interact. energy: -0.253
local terms energy: -82.268482
where:
bonds (distance) C4'-P energy: -20.017
bonds (distance) P-C4' energy: -18.324
flat angles C4'-P-C4' energy: -18.426
flat angles P-C4'-P energy: -13.915
tors. eta vs tors. theta energy: -11.586
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: 5, replica: 6
=====================================
Write number: 39
Temperature: 1.157143
Total energy: -247.774872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.774872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.839331 (E_RNA)
where:
Base-Base interactions energy: -174.271
where: short stacking energy: -62.951
Base-Backbone interact. energy: 0.660
local terms energy: -74.228566
where:
bonds (distance) C4'-P energy: -23.636
bonds (distance) P-C4' energy: -15.050
flat angles C4'-P-C4' energy: -19.666
flat angles P-C4'-P energy: -10.122
tors. eta vs tors. theta energy: -5.754
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: 4
=====================================
Write number: 39
Temperature: 1.221429
Total energy: -248.314064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.314064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.824877 (E_RNA)
where:
Base-Base interactions energy: -177.376
where: short stacking energy: -77.272
Base-Backbone interact. energy: -0.044
local terms energy: -78.405228
where:
bonds (distance) C4'-P energy: -16.970
bonds (distance) P-C4' energy: -15.328
flat angles C4'-P-C4' energy: -16.976
flat angles P-C4'-P energy: -13.169
tors. eta vs tors. theta energy: -15.962
Dist. restrs. and SS energy: 7.511 (S_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: 39
Temperature: 1.285714
Total energy: -199.426139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.426139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.144198 (E_RNA)
where:
Base-Base interactions energy: -135.916
where: short stacking energy: -51.510
Base-Backbone interact. energy: 4.839
local terms energy: -74.067229
where:
bonds (distance) C4'-P energy: -17.165
bonds (distance) P-C4' energy: -17.707
flat angles C4'-P-C4' energy: -19.122
flat angles P-C4'-P energy: -7.633
tors. eta vs tors. theta energy: -12.441
Dist. restrs. and SS energy: 5.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -159.024618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.024618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.667026 (E_RNA)
where:
Base-Base interactions energy: -102.698
where: short stacking energy: -54.633
Base-Backbone interact. energy: -0.344
local terms energy: -61.624798
where:
bonds (distance) C4'-P energy: -17.813
bonds (distance) P-C4' energy: -18.249
flat angles C4'-P-C4' energy: -8.951
flat angles P-C4'-P energy: -8.307
tors. eta vs tors. theta energy: -8.304
Dist. restrs. and SS energy: 5.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -316.258341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.258341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.294519 (E_RNA)
where:
Base-Base interactions energy: -224.627
where: short stacking energy: -81.505
Base-Backbone interact. energy: -0.367
local terms energy: -91.301089
where:
bonds (distance) C4'-P energy: -16.585
bonds (distance) P-C4' energy: -20.950
flat angles C4'-P-C4' energy: -21.447
flat angles P-C4'-P energy: -14.579
tors. eta vs tors. theta energy: -17.739
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 40
Temperature: 0.964286
Total energy: -310.670789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.670789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.531633 (E_RNA)
where:
Base-Base interactions energy: -219.211
where: short stacking energy: -84.582
Base-Backbone interact. energy: -1.754
local terms energy: -90.566294
where:
bonds (distance) C4'-P energy: -18.250
bonds (distance) P-C4' energy: -18.610
flat angles C4'-P-C4' energy: -16.311
flat angles P-C4'-P energy: -15.753
tors. eta vs tors. theta energy: -21.642
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: 3, replica: 3
=====================================
Write number: 40
Temperature: 1.028571
Total energy: -280.440790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.440790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.574470 (E_RNA)
where:
Base-Base interactions energy: -192.875
where: short stacking energy: -72.636
Base-Backbone interact. energy: -0.307
local terms energy: -87.392623
where:
bonds (distance) C4'-P energy: -21.016
bonds (distance) P-C4' energy: -21.531
flat angles C4'-P-C4' energy: -17.851
flat angles P-C4'-P energy: -8.977
tors. eta vs tors. theta energy: -18.018
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: 8
=====================================
Write number: 40
Temperature: 1.092857
Total energy: -280.643885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.643885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.041305 (E_RNA)
where:
Base-Base interactions energy: -197.908
where: short stacking energy: -76.908
Base-Backbone interact. energy: 2.518
local terms energy: -85.650925
where:
bonds (distance) C4'-P energy: -19.223
bonds (distance) P-C4' energy: -19.884
flat angles C4'-P-C4' energy: -18.897
flat angles P-C4'-P energy: -8.907
tors. eta vs tors. theta energy: -18.740
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: 5, replica: 4
=====================================
Write number: 40
Temperature: 1.157143
Total energy: -247.761671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.761671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.459337 (E_RNA)
where:
Base-Base interactions energy: -169.784
where: short stacking energy: -67.039
Base-Backbone interact. energy: -0.604
local terms energy: -81.071643
where:
bonds (distance) C4'-P energy: -21.264
bonds (distance) P-C4' energy: -11.761
flat angles C4'-P-C4' energy: -19.398
flat angles P-C4'-P energy: -10.732
tors. eta vs tors. theta energy: -17.917
Dist. restrs. and SS energy: 3.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 40
Temperature: 1.221429
Total energy: -249.155492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.155492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.197191 (E_RNA)
where:
Base-Base interactions energy: -179.834
where: short stacking energy: -63.719
Base-Backbone interact. energy: -0.122
local terms energy: -69.241278
where:
bonds (distance) C4'-P energy: -8.885
bonds (distance) P-C4' energy: -20.511
flat angles C4'-P-C4' energy: -14.798
flat angles P-C4'-P energy: -14.444
tors. eta vs tors. theta energy: -10.602
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: 40
Temperature: 1.285714
Total energy: -210.302761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.302761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.879108 (E_RNA)
where:
Base-Base interactions energy: -148.721
where: short stacking energy: -53.617
Base-Backbone interact. energy: -1.125
local terms energy: -61.033196
where:
bonds (distance) C4'-P energy: -15.808
bonds (distance) P-C4' energy: -20.147
flat angles C4'-P-C4' energy: -14.602
flat angles P-C4'-P energy: -4.474
tors. eta vs tors. theta energy: -6.003
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -137.841074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.841074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.207671 (E_RNA)
where:
Base-Base interactions energy: -88.353
where: short stacking energy: -36.915
Base-Backbone interact. energy: 2.554
local terms energy: -57.408074
where:
bonds (distance) C4'-P energy: -17.927
bonds (distance) P-C4' energy: -13.117
flat angles C4'-P-C4' energy: -11.486
flat angles P-C4'-P energy: -11.755
tors. eta vs tors. theta energy: -3.124
Dist. restrs. and SS energy: 5.367 (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: 2
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -309.333331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.333331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.352674 (E_RNA)
where:
Base-Base interactions energy: -217.827
where: short stacking energy: -82.445
Base-Backbone interact. energy: -2.586
local terms energy: -88.939408
where:
bonds (distance) C4'-P energy: -20.478
bonds (distance) P-C4' energy: -21.216
flat angles C4'-P-C4' energy: -14.481
flat angles P-C4'-P energy: -11.213
tors. eta vs tors. theta energy: -21.551
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: 41
Temperature: 0.964286
Total energy: -295.953243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.953243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.049739 (E_RNA)
where:
Base-Base interactions energy: -207.251
where: short stacking energy: -80.739
Base-Backbone interact. energy: -0.292
local terms energy: -88.507051
where:
bonds (distance) C4'-P energy: -16.615
bonds (distance) P-C4' energy: -19.727
flat angles C4'-P-C4' energy: -14.139
flat angles P-C4'-P energy: -16.957
tors. eta vs tors. theta energy: -21.068
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 41
Temperature: 1.028571
Total energy: -295.511923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.511923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.562836 (E_RNA)
where:
Base-Base interactions energy: -207.926
where: short stacking energy: -77.971
Base-Backbone interact. energy: -1.028
local terms energy: -86.608895
where:
bonds (distance) C4'-P energy: -16.169
bonds (distance) P-C4' energy: -20.424
flat angles C4'-P-C4' energy: -15.507
flat angles P-C4'-P energy: -16.802
tors. eta vs tors. theta energy: -17.708
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: 41
Temperature: 1.092857
Total energy: -279.876672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.876672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.007236 (E_RNA)
where:
Base-Base interactions energy: -192.808
where: short stacking energy: -73.275
Base-Backbone interact. energy: -0.394
local terms energy: -86.805702
where:
bonds (distance) C4'-P energy: -18.654
bonds (distance) P-C4' energy: -17.437
flat angles C4'-P-C4' energy: -22.393
flat angles P-C4'-P energy: -14.696
tors. eta vs tors. theta energy: -13.626
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: 4
=====================================
Write number: 41
Temperature: 1.157143
Total energy: -252.216723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.216723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.452606 (E_RNA)
where:
Base-Base interactions energy: -181.299
where: short stacking energy: -67.467
Base-Backbone interact. energy: 0.163
local terms energy: -76.316347
where:
bonds (distance) C4'-P energy: -10.018
bonds (distance) P-C4' energy: -21.546
flat angles C4'-P-C4' energy: -17.715
flat angles P-C4'-P energy: -12.423
tors. eta vs tors. theta energy: -14.613
Dist. restrs. and SS energy: 5.236 (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: 6
=====================================
Write number: 41
Temperature: 1.221429
Total energy: -248.653011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.653011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.177057 (E_RNA)
where:
Base-Base interactions energy: -179.644
where: short stacking energy: -67.783
Base-Backbone interact. energy: -0.398
local terms energy: -69.134719
where:
bonds (distance) C4'-P energy: -13.986
bonds (distance) P-C4' energy: -16.653
flat angles C4'-P-C4' energy: -17.925
flat angles P-C4'-P energy: -7.570
tors. eta vs tors. theta energy: -13.000
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: 7, replica: 5
=====================================
Write number: 41
Temperature: 1.285714
Total energy: -185.105163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.105163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.879457 (E_RNA)
where:
Base-Base interactions energy: -122.763
where: short stacking energy: -43.642
Base-Backbone interact. energy: -0.372
local terms energy: -65.743742
where:
bonds (distance) C4'-P energy: -19.551
bonds (distance) P-C4' energy: -17.383
flat angles C4'-P-C4' energy: -16.249
flat angles P-C4'-P energy: -0.888
tors. eta vs tors. theta energy: -11.673
Dist. restrs. and SS energy: 3.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -143.809086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.809086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.405761 (E_RNA)
where:
Base-Base interactions energy: -81.220
where: short stacking energy: -38.704
Base-Backbone interact. energy: 0.255
local terms energy: -70.440532
where:
bonds (distance) C4'-P energy: -16.759
bonds (distance) P-C4' energy: -18.830
flat angles C4'-P-C4' energy: -18.462
flat angles P-C4'-P energy: -14.200
tors. eta vs tors. theta energy: -2.190
Dist. restrs. and SS energy: 7.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -306.220645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.220645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.381198 (E_RNA)
where:
Base-Base interactions energy: -214.471
where: short stacking energy: -80.335
Base-Backbone interact. energy: -1.564
local terms energy: -90.346404
where:
bonds (distance) C4'-P energy: -18.510
bonds (distance) P-C4' energy: -20.665
flat angles C4'-P-C4' energy: -16.947
flat angles P-C4'-P energy: -14.240
tors. eta vs tors. theta energy: -19.984
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: 3
=====================================
Write number: 42
Temperature: 0.964286
Total energy: -271.446803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.446803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.749907 (E_RNA)
where:
Base-Base interactions energy: -188.258
where: short stacking energy: -68.411
Base-Backbone interact. energy: -0.243
local terms energy: -83.247971
where:
bonds (distance) C4'-P energy: -16.069
bonds (distance) P-C4' energy: -21.501
flat angles C4'-P-C4' energy: -18.619
flat angles P-C4'-P energy: -11.155
tors. eta vs tors. theta energy: -15.904
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 42
Temperature: 1.028571
Total energy: -293.981338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.981338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.258207 (E_RNA)
where:
Base-Base interactions energy: -205.546
where: short stacking energy: -86.835
Base-Backbone interact. energy: 2.305
local terms energy: -91.016999
where:
bonds (distance) C4'-P energy: -16.469
bonds (distance) P-C4' energy: -19.472
flat angles C4'-P-C4' energy: -21.650
flat angles P-C4'-P energy: -12.296
tors. eta vs tors. theta energy: -21.129
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: 7
=====================================
Write number: 42
Temperature: 1.092857
Total energy: -277.470078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.470078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.927311 (E_RNA)
where:
Base-Base interactions energy: -195.622
where: short stacking energy: -76.991
Base-Backbone interact. energy: -1.113
local terms energy: -81.192778
where:
bonds (distance) C4'-P energy: -12.062
bonds (distance) P-C4' energy: -18.982
flat angles C4'-P-C4' energy: -18.834
flat angles P-C4'-P energy: -13.012
tors. eta vs tors. theta energy: -18.303
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: 5, replica: 6
=====================================
Write number: 42
Temperature: 1.157143
Total energy: -249.064738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.064738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.083594 (E_RNA)
where:
Base-Base interactions energy: -177.783
where: short stacking energy: -72.851
Base-Backbone interact. energy: -0.295
local terms energy: -71.005888
where:
bonds (distance) C4'-P energy: -16.323
bonds (distance) P-C4' energy: -17.326
flat angles C4'-P-C4' energy: -9.000
flat angles P-C4'-P energy: -11.106
tors. eta vs tors. theta energy: -17.250
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: 4
=====================================
Write number: 42
Temperature: 1.221429
Total energy: -250.623717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.623717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.490676 (E_RNA)
where:
Base-Base interactions energy: -184.538
where: short stacking energy: -66.061
Base-Backbone interact. energy: -1.103
local terms energy: -68.850560
where:
bonds (distance) C4'-P energy: -12.089
bonds (distance) P-C4' energy: -21.520
flat angles C4'-P-C4' energy: -16.406
flat angles P-C4'-P energy: -7.726
tors. eta vs tors. theta energy: -11.109
Dist. restrs. and SS energy: 3.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 42
Temperature: 1.285714
Total energy: -201.571362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.571362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.435984 (E_RNA)
where:
Base-Base interactions energy: -140.655
where: short stacking energy: -48.890
Base-Backbone interact. energy: -0.669
local terms energy: -62.112126
where:
bonds (distance) C4'-P energy: -18.652
bonds (distance) P-C4' energy: -16.133
flat angles C4'-P-C4' energy: -7.832
flat angles P-C4'-P energy: -12.753
tors. eta vs tors. theta energy: -6.742
Dist. restrs. and SS energy: 1.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -157.068791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.068791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.962599 (E_RNA)
where:
Base-Base interactions energy: -110.108
where: short stacking energy: -46.132
Base-Backbone interact. energy: -0.723
local terms energy: -62.130902
where:
bonds (distance) C4'-P energy: -20.213
bonds (distance) P-C4' energy: -11.626
flat angles C4'-P-C4' energy: -16.962
flat angles P-C4'-P energy: -6.717
tors. eta vs tors. theta energy: -6.612
Dist. restrs. and SS energy: 15.894 (S_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: -316.626124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.626124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.626124 (E_RNA)
where:
Base-Base interactions energy: -229.589
where: short stacking energy: -86.113
Base-Backbone interact. energy: -1.060
local terms energy: -85.977014
where:
bonds (distance) C4'-P energy: -14.536
bonds (distance) P-C4' energy: -19.637
flat angles C4'-P-C4' energy: -19.152
flat angles P-C4'-P energy: -12.439
tors. eta vs tors. theta energy: -20.213
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: 43
Temperature: 0.964286
Total energy: -284.566649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.566649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.767854 (E_RNA)
where:
Base-Base interactions energy: -208.959
where: short stacking energy: -85.841
Base-Backbone interact. energy: -0.360
local terms energy: -75.449241
where:
bonds (distance) C4'-P energy: -17.238
bonds (distance) P-C4' energy: -14.741
flat angles C4'-P-C4' energy: -21.258
flat angles P-C4'-P energy: -7.355
tors. eta vs tors. theta energy: -14.857
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: 3
=====================================
Write number: 43
Temperature: 1.028571
Total energy: -260.319792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.319792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.527524 (E_RNA)
where:
Base-Base interactions energy: -186.145
where: short stacking energy: -66.004
Base-Backbone interact. energy: 0.769
local terms energy: -76.151512
where:
bonds (distance) C4'-P energy: -11.955
bonds (distance) P-C4' energy: -20.189
flat angles C4'-P-C4' energy: -19.873
flat angles P-C4'-P energy: -11.856
tors. eta vs tors. theta energy: -12.279
Dist. restrs. and SS energy: 1.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 43
Temperature: 1.092857
Total energy: -265.788084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.788084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.361633 (E_RNA)
where:
Base-Base interactions energy: -199.757
where: short stacking energy: -71.339
Base-Backbone interact. energy: -1.190
local terms energy: -65.414958
where:
bonds (distance) C4'-P energy: -14.549
bonds (distance) P-C4' energy: -13.396
flat angles C4'-P-C4' energy: -11.364
flat angles P-C4'-P energy: -11.326
tors. eta vs tors. theta energy: -14.780
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 43
Temperature: 1.157143
Total energy: -248.471977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.471977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.589553 (E_RNA)
where:
Base-Base interactions energy: -180.229
where: short stacking energy: -60.152
Base-Backbone interact. energy: -0.650
local terms energy: -67.710405
where:
bonds (distance) C4'-P energy: -18.453
bonds (distance) P-C4' energy: -18.427
flat angles C4'-P-C4' energy: -17.727
flat angles P-C4'-P energy: -3.820
tors. eta vs tors. theta energy: -9.284
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 43
Temperature: 1.221429
Total energy: -221.527885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.527885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.844415 (E_RNA)
where:
Base-Base interactions energy: -152.427
where: short stacking energy: -54.086
Base-Backbone interact. energy: -0.441
local terms energy: -68.976930
where:
bonds (distance) C4'-P energy: -18.937
bonds (distance) P-C4' energy: -15.574
flat angles C4'-P-C4' energy: -13.283
flat angles P-C4'-P energy: -14.698
tors. eta vs tors. theta energy: -6.486
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: 4
=====================================
Write number: 43
Temperature: 1.285714
Total energy: -233.531595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.531595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.077085 (E_RNA)
where:
Base-Base interactions energy: -172.497
where: short stacking energy: -61.707
Base-Backbone interact. energy: 0.597
local terms energy: -66.176672
where:
bonds (distance) C4'-P energy: -11.651
bonds (distance) P-C4' energy: -13.341
flat angles C4'-P-C4' energy: -18.744
flat angles P-C4'-P energy: -11.572
tors. eta vs tors. theta energy: -10.869
Dist. restrs. and SS energy: 4.545 (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: 1
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -138.802045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.802045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.559823 (E_RNA)
where:
Base-Base interactions energy: -85.219
where: short stacking energy: -38.098
Base-Backbone interact. energy: -1.040
local terms energy: -59.300044
where:
bonds (distance) C4'-P energy: -13.152
bonds (distance) P-C4' energy: -18.602
flat angles C4'-P-C4' energy: -15.837
flat angles P-C4'-P energy: -6.844
tors. eta vs tors. theta energy: -4.866
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: 1, replica: 2
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -316.270739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.270739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.326336 (E_RNA)
where:
Base-Base interactions energy: -235.538
where: short stacking energy: -83.413
Base-Backbone interact. energy: -2.280
local terms energy: -78.507849
where:
bonds (distance) C4'-P energy: -14.491
bonds (distance) P-C4' energy: -13.699
flat angles C4'-P-C4' energy: -16.891
flat angles P-C4'-P energy: -13.202
tors. eta vs tors. theta energy: -20.225
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: 44
Temperature: 0.964286
Total energy: -305.255261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.255261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.320573 (E_RNA)
where:
Base-Base interactions energy: -221.197
where: short stacking energy: -83.008
Base-Backbone interact. energy: -0.453
local terms energy: -83.671186
where:
bonds (distance) C4'-P energy: -18.317
bonds (distance) P-C4' energy: -19.632
flat angles C4'-P-C4' energy: -19.108
flat angles P-C4'-P energy: -12.503
tors. eta vs tors. theta energy: -14.111
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: 7
=====================================
Write number: 44
Temperature: 1.028571
Total energy: -279.434414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.434414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.156531 (E_RNA)
where:
Base-Base interactions energy: -205.386
where: short stacking energy: -72.872
Base-Backbone interact. energy: -0.251
local terms energy: -74.519637
where:
bonds (distance) C4'-P energy: -17.641
bonds (distance) P-C4' energy: -13.381
flat angles C4'-P-C4' energy: -20.445
flat angles P-C4'-P energy: -6.066
tors. eta vs tors. theta energy: -16.986
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 44
Temperature: 1.092857
Total energy: -274.284184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.284184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.294619 (E_RNA)
where:
Base-Base interactions energy: -190.189
where: short stacking energy: -65.221
Base-Backbone interact. energy: 0.248
local terms energy: -84.353664
where:
bonds (distance) C4'-P energy: -18.631
bonds (distance) P-C4' energy: -20.012
flat angles C4'-P-C4' energy: -17.400
flat angles P-C4'-P energy: -11.960
tors. eta vs tors. theta energy: -16.351
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: 6
=====================================
Write number: 44
Temperature: 1.157143
Total energy: -251.839495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.839495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.564859 (E_RNA)
where:
Base-Base interactions energy: -179.509
where: short stacking energy: -64.701
Base-Backbone interact. energy: -0.454
local terms energy: -72.602553
where:
bonds (distance) C4'-P energy: -18.287
bonds (distance) P-C4' energy: -19.081
flat angles C4'-P-C4' energy: -11.042
flat angles P-C4'-P energy: -11.256
tors. eta vs tors. theta energy: -12.937
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 44
Temperature: 1.221429
Total energy: -214.047809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.047809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.516625 (E_RNA)
where:
Base-Base interactions energy: -155.862
where: short stacking energy: -69.379
Base-Backbone interact. energy: 0.677
local terms energy: -64.331726
where:
bonds (distance) C4'-P energy: -15.603
bonds (distance) P-C4' energy: -12.249
flat angles C4'-P-C4' energy: -17.322
flat angles P-C4'-P energy: -10.941
tors. eta vs tors. theta energy: -8.217
Dist. restrs. and SS energy: 5.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 44
Temperature: 1.285714
Total energy: -223.746832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.746832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.660032 (E_RNA)
where:
Base-Base interactions energy: -156.785
where: short stacking energy: -58.432
Base-Backbone interact. energy: 0.654
local terms energy: -69.528172
where:
bonds (distance) C4'-P energy: -14.260
bonds (distance) P-C4' energy: -15.476
flat angles C4'-P-C4' energy: -12.962
flat angles P-C4'-P energy: -15.860
tors. eta vs tors. theta energy: -10.971
Dist. restrs. and SS energy: 1.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -157.810887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.810887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.843606 (E_RNA)
where:
Base-Base interactions energy: -97.252
where: short stacking energy: -33.837
Base-Backbone interact. energy: -0.690
local terms energy: -61.901493
where:
bonds (distance) C4'-P energy: -16.258
bonds (distance) P-C4' energy: -18.678
flat angles C4'-P-C4' energy: -15.973
flat angles P-C4'-P energy: -10.316
tors. eta vs tors. theta energy: -0.677
Dist. restrs. and SS energy: 2.033 (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: 2
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -305.276390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.276390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.344046 (E_RNA)
where:
Base-Base interactions energy: -214.137
where: short stacking energy: -80.743
Base-Backbone interact. energy: -1.054
local terms energy: -90.152645
where:
bonds (distance) C4'-P energy: -19.881
bonds (distance) P-C4' energy: -20.465
flat angles C4'-P-C4' energy: -19.518
flat angles P-C4'-P energy: -12.580
tors. eta vs tors. theta energy: -17.709
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: 45
Temperature: 0.964286
Total energy: -300.943699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.943699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.990419 (E_RNA)
where:
Base-Base interactions energy: -219.444
where: short stacking energy: -84.071
Base-Backbone interact. energy: -1.367
local terms energy: -80.178581
where:
bonds (distance) C4'-P energy: -19.033
bonds (distance) P-C4' energy: -14.742
flat angles C4'-P-C4' energy: -18.856
flat angles P-C4'-P energy: -11.900
tors. eta vs tors. theta energy: -15.647
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: 45
Temperature: 1.028571
Total energy: -277.087281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.087281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.274082 (E_RNA)
where:
Base-Base interactions energy: -197.349
where: short stacking energy: -70.517
Base-Backbone interact. energy: -1.057
local terms energy: -78.867912
where:
bonds (distance) C4'-P energy: -19.711
bonds (distance) P-C4' energy: -20.580
flat angles C4'-P-C4' energy: -17.022
flat angles P-C4'-P energy: -10.811
tors. eta vs tors. theta energy: -10.743
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: 3
=====================================
Write number: 45
Temperature: 1.092857
Total energy: -275.455090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.455090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.471407 (E_RNA)
where:
Base-Base interactions energy: -190.349
where: short stacking energy: -72.142
Base-Backbone interact. energy: -0.531
local terms energy: -84.591306
where:
bonds (distance) C4'-P energy: -15.167
bonds (distance) P-C4' energy: -18.887
flat angles C4'-P-C4' energy: -20.061
flat angles P-C4'-P energy: -11.867
tors. eta vs tors. theta energy: -18.610
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: 6
=====================================
Write number: 45
Temperature: 1.157143
Total energy: -262.111791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.111791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.537942 (E_RNA)
where:
Base-Base interactions energy: -190.787
where: short stacking energy: -68.579
Base-Backbone interact. energy: -0.851
local terms energy: -70.900088
where:
bonds (distance) C4'-P energy: -10.111
bonds (distance) P-C4' energy: -19.137
flat angles C4'-P-C4' energy: -14.907
flat angles P-C4'-P energy: -9.862
tors. eta vs tors. theta energy: -16.883
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: 4
=====================================
Write number: 45
Temperature: 1.221429
Total energy: -250.499041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.499041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.255540 (E_RNA)
where:
Base-Base interactions energy: -175.627
where: short stacking energy: -61.631
Base-Backbone interact. energy: 0.007
local terms energy: -80.635697
where:
bonds (distance) C4'-P energy: -23.235
bonds (distance) P-C4' energy: -15.660
flat angles C4'-P-C4' energy: -22.520
flat angles P-C4'-P energy: -6.271
tors. eta vs tors. theta energy: -12.949
Dist. restrs. and SS energy: 5.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 45
Temperature: 1.285714
Total energy: -199.812284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.812284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.639441 (E_RNA)
where:
Base-Base interactions energy: -152.036
where: short stacking energy: -50.275
Base-Backbone interact. energy: 0.642
local terms energy: -62.245255
where:
bonds (distance) C4'-P energy: -11.919
bonds (distance) P-C4' energy: -19.271
flat angles C4'-P-C4' energy: -10.171
flat angles P-C4'-P energy: -11.825
tors. eta vs tors. theta energy: -9.060
Dist. restrs. and SS energy: 13.827 (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: 1
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -155.428613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.428613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.205109 (E_RNA)
where:
Base-Base interactions energy: -101.034
where: short stacking energy: -40.877
Base-Backbone interact. energy: -0.066
local terms energy: -59.105119
where:
bonds (distance) C4'-P energy: -18.892
bonds (distance) P-C4' energy: -16.151
flat angles C4'-P-C4' energy: -12.759
flat angles P-C4'-P energy: -2.971
tors. eta vs tors. theta energy: -8.333
Dist. restrs. and SS energy: 4.776 (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: 2
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -302.980617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.980617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.121146 (E_RNA)
where:
Base-Base interactions energy: -213.081
where: short stacking energy: -80.751
Base-Backbone interact. energy: -0.433
local terms energy: -89.607122
where:
bonds (distance) C4'-P energy: -20.635
bonds (distance) P-C4' energy: -18.434
flat angles C4'-P-C4' energy: -15.456
flat angles P-C4'-P energy: -15.553
tors. eta vs tors. theta energy: -19.529
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 46
Temperature: 0.964286
Total energy: -295.817289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.817289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.130658 (E_RNA)
where:
Base-Base interactions energy: -219.092
where: short stacking energy: -79.660
Base-Backbone interact. energy: 1.430
local terms energy: -78.468552
where:
bonds (distance) C4'-P energy: -11.584
bonds (distance) P-C4' energy: -22.271
flat angles C4'-P-C4' energy: -14.570
flat angles P-C4'-P energy: -10.939
tors. eta vs tors. theta energy: -19.104
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 46
Temperature: 1.028571
Total energy: -281.869568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.869568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.885516 (E_RNA)
where:
Base-Base interactions energy: -197.315
where: short stacking energy: -79.374
Base-Backbone interact. energy: -0.653
local terms energy: -83.916992
where:
bonds (distance) C4'-P energy: -17.267
bonds (distance) P-C4' energy: -19.541
flat angles C4'-P-C4' energy: -17.450
flat angles P-C4'-P energy: -9.085
tors. eta vs tors. theta energy: -20.574
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 46
Temperature: 1.092857
Total energy: -279.999828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.999828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.117602 (E_RNA)
where:
Base-Base interactions energy: -196.719
where: short stacking energy: -67.320
Base-Backbone interact. energy: -0.277
local terms energy: -83.121388
where:
bonds (distance) C4'-P energy: -20.848
bonds (distance) P-C4' energy: -17.535
flat angles C4'-P-C4' energy: -16.195
flat angles P-C4'-P energy: -10.268
tors. eta vs tors. theta energy: -18.276
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: 4
=====================================
Write number: 46
Temperature: 1.157143
Total energy: -229.475643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.475643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.672417 (E_RNA)
where:
Base-Base interactions energy: -158.118
where: short stacking energy: -63.476
Base-Backbone interact. energy: -0.486
local terms energy: -74.068485
where:
bonds (distance) C4'-P energy: -18.305
bonds (distance) P-C4' energy: -17.420
flat angles C4'-P-C4' energy: -16.553
flat angles P-C4'-P energy: -7.395
tors. eta vs tors. theta energy: -14.396
Dist. restrs. and SS energy: 3.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 46
Temperature: 1.221429
Total energy: -248.199382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.199382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.252892 (E_RNA)
where:
Base-Base interactions energy: -178.161
where: short stacking energy: -66.862
Base-Backbone interact. energy: 0.369
local terms energy: -70.460596
where:
bonds (distance) C4'-P energy: -17.322
bonds (distance) P-C4' energy: -11.097
flat angles C4'-P-C4' energy: -15.314
flat angles P-C4'-P energy: -10.485
tors. eta vs tors. theta energy: -16.243
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 46
Temperature: 1.285714
Total energy: -206.578905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.578905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.902184 (E_RNA)
where:
Base-Base interactions energy: -152.298
where: short stacking energy: -59.056
Base-Backbone interact. energy: -0.168
local terms energy: -70.436817
where:
bonds (distance) C4'-P energy: -14.914
bonds (distance) P-C4' energy: -18.290
flat angles C4'-P-C4' energy: -9.656
flat angles P-C4'-P energy: -9.894
tors. eta vs tors. theta energy: -17.684
Dist. restrs. and SS energy: 16.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -153.374351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.374351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.521804 (E_RNA)
where:
Base-Base interactions energy: -93.686
where: short stacking energy: -34.782
Base-Backbone interact. energy: -0.334
local terms energy: -64.501480
where:
bonds (distance) C4'-P energy: -19.113
bonds (distance) P-C4' energy: -17.291
flat angles C4'-P-C4' energy: -13.775
flat angles P-C4'-P energy: -12.352
tors. eta vs tors. theta energy: -1.970
Dist. restrs. and SS energy: 5.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -308.223519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.223519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.374576 (E_RNA)
where:
Base-Base interactions energy: -225.284
where: short stacking energy: -86.933
Base-Backbone interact. energy: -0.589
local terms energy: -82.501501
where:
bonds (distance) C4'-P energy: -12.120
bonds (distance) P-C4' energy: -20.665
flat angles C4'-P-C4' energy: -21.855
flat angles P-C4'-P energy: -7.780
tors. eta vs tors. theta energy: -20.082
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 47
Temperature: 0.964286
Total energy: -283.823331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.823331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.957961 (E_RNA)
where:
Base-Base interactions energy: -191.164
where: short stacking energy: -71.875
Base-Backbone interact. energy: -0.129
local terms energy: -92.664876
where:
bonds (distance) C4'-P energy: -21.721
bonds (distance) P-C4' energy: -21.256
flat angles C4'-P-C4' energy: -18.536
flat angles P-C4'-P energy: -11.616
tors. eta vs tors. theta energy: -19.536
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: 3, replica: 8
=====================================
Write number: 47
Temperature: 1.028571
Total energy: -294.006567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.006567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.239500 (E_RNA)
where:
Base-Base interactions energy: -205.268
where: short stacking energy: -74.543
Base-Backbone interact. energy: 1.568
local terms energy: -90.539966
where:
bonds (distance) C4'-P energy: -19.335
bonds (distance) P-C4' energy: -20.279
flat angles C4'-P-C4' energy: -18.421
flat angles P-C4'-P energy: -14.928
tors. eta vs tors. theta energy: -17.577
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 47
Temperature: 1.092857
Total energy: -288.734496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.734496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.815291 (E_RNA)
where:
Base-Base interactions energy: -206.684
where: short stacking energy: -68.555
Base-Backbone interact. energy: -1.842
local terms energy: -80.289825
where:
bonds (distance) C4'-P energy: -21.203
bonds (distance) P-C4' energy: -21.834
flat angles C4'-P-C4' energy: -15.674
flat angles P-C4'-P energy: -12.825
tors. eta vs tors. theta energy: -8.754
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 47
Temperature: 1.157143
Total energy: -238.501774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.501774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.863755 (E_RNA)
where:
Base-Base interactions energy: -172.094
where: short stacking energy: -69.533
Base-Backbone interact. energy: -1.222
local terms energy: -68.547996
where:
bonds (distance) C4'-P energy: -9.517
bonds (distance) P-C4' energy: -15.447
flat angles C4'-P-C4' energy: -20.378
flat angles P-C4'-P energy: -7.379
tors. eta vs tors. theta energy: -15.826
Dist. restrs. and SS energy: 3.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 47
Temperature: 1.221429
Total energy: -226.592430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.592430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.366807 (E_RNA)
where:
Base-Base interactions energy: -158.447
where: short stacking energy: -68.175
Base-Backbone interact. energy: -0.548
local terms energy: -76.371626
where:
bonds (distance) C4'-P energy: -13.415
bonds (distance) P-C4' energy: -19.758
flat angles C4'-P-C4' energy: -16.403
flat angles P-C4'-P energy: -11.701
tors. eta vs tors. theta energy: -15.095
Dist. restrs. and SS energy: 8.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 47
Temperature: 1.285714
Total energy: -235.376570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.376570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.587439 (E_RNA)
where:
Base-Base interactions energy: -167.791
where: short stacking energy: -55.515
Base-Backbone interact. energy: 0.997
local terms energy: -68.792980
where:
bonds (distance) C4'-P energy: -14.969
bonds (distance) P-C4' energy: -14.946
flat angles C4'-P-C4' energy: -19.517
flat angles P-C4'-P energy: -7.379
tors. eta vs tors. theta energy: -11.983
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: 1
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -147.878251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.878251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.761773 (E_RNA)
where:
Base-Base interactions energy: -95.519
where: short stacking energy: -32.048
Base-Backbone interact. energy: 0.004
local terms energy: -57.246739
where:
bonds (distance) C4'-P energy: -11.799
bonds (distance) P-C4' energy: -17.459
flat angles C4'-P-C4' energy: -13.014
flat angles P-C4'-P energy: -9.861
tors. eta vs tors. theta energy: -5.114
Dist. restrs. and SS energy: 4.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -309.246421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.246421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.346554 (E_RNA)
where:
Base-Base interactions energy: -221.370
where: short stacking energy: -88.348
Base-Backbone interact. energy: -1.011
local terms energy: -86.966094
where:
bonds (distance) C4'-P energy: -17.851
bonds (distance) P-C4' energy: -17.710
flat angles C4'-P-C4' energy: -18.034
flat angles P-C4'-P energy: -13.091
tors. eta vs tors. theta energy: -20.279
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: 3
=====================================
Write number: 48
Temperature: 0.964286
Total energy: -298.511090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.511090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.570157 (E_RNA)
where:
Base-Base interactions energy: -197.282
where: short stacking energy: -77.670
Base-Backbone interact. energy: 0.792
local terms energy: -102.080522
where:
bonds (distance) C4'-P energy: -23.144
bonds (distance) P-C4' energy: -20.105
flat angles C4'-P-C4' energy: -20.750
flat angles P-C4'-P energy: -16.799
tors. eta vs tors. theta energy: -21.283
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: 48
Temperature: 1.028571
Total energy: -292.151618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.151618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.330384 (E_RNA)
where:
Base-Base interactions energy: -210.447
where: short stacking energy: -77.715
Base-Backbone interact. energy: 0.161
local terms energy: -82.044664
where:
bonds (distance) C4'-P energy: -16.804
bonds (distance) P-C4' energy: -20.017
flat angles C4'-P-C4' energy: -18.928
flat angles P-C4'-P energy: -9.470
tors. eta vs tors. theta energy: -16.826
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: 4, replica: 7
=====================================
Write number: 48
Temperature: 1.092857
Total energy: -252.619918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.619918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.702640 (E_RNA)
where:
Base-Base interactions energy: -174.637
where: short stacking energy: -64.675
Base-Backbone interact. energy: -1.207
local terms energy: -76.859222
where:
bonds (distance) C4'-P energy: -14.682
bonds (distance) P-C4' energy: -15.821
flat angles C4'-P-C4' energy: -21.292
flat angles P-C4'-P energy: -8.543
tors. eta vs tors. theta energy: -16.521
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 48
Temperature: 1.157143
Total energy: -225.675082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.675082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.287183 (E_RNA)
where:
Base-Base interactions energy: -161.994
where: short stacking energy: -55.039
Base-Backbone interact. energy: -0.833
local terms energy: -67.459866
where:
bonds (distance) C4'-P energy: -11.176
bonds (distance) P-C4' energy: -19.858
flat angles C4'-P-C4' energy: -16.623
flat angles P-C4'-P energy: -13.433
tors. eta vs tors. theta energy: -6.370
Dist. restrs. and SS energy: 4.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 48
Temperature: 1.221429
Total energy: -227.187785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.187785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.664714 (E_RNA)
where:
Base-Base interactions energy: -154.290
where: short stacking energy: -71.339
Base-Backbone interact. energy: -0.247
local terms energy: -81.127659
where:
bonds (distance) C4'-P energy: -21.898
bonds (distance) P-C4' energy: -16.655
flat angles C4'-P-C4' energy: -16.784
flat angles P-C4'-P energy: -8.457
tors. eta vs tors. theta energy: -17.334
Dist. restrs. and SS energy: 8.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 48
Temperature: 1.285714
Total energy: -234.348467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.348467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.958593 (E_RNA)
where:
Base-Base interactions energy: -172.381
where: short stacking energy: -68.687
Base-Backbone interact. energy: 0.329
local terms energy: -62.906420
where:
bonds (distance) C4'-P energy: -15.245
bonds (distance) P-C4' energy: -13.766
flat angles C4'-P-C4' energy: -14.413
flat angles P-C4'-P energy: -10.789
tors. eta vs tors. theta energy: -8.694
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: 8, replica: 1
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -159.849557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.849557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.938244 (E_RNA)
where:
Base-Base interactions energy: -100.243
where: short stacking energy: -38.650
Base-Backbone interact. energy: 0.967
local terms energy: -65.662260
where:
bonds (distance) C4'-P energy: -10.770
bonds (distance) P-C4' energy: -18.495
flat angles C4'-P-C4' energy: -19.446
flat angles P-C4'-P energy: -13.416
tors. eta vs tors. theta energy: -3.535
Dist. restrs. and SS energy: 5.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -292.530136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.530136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.747240 (E_RNA)
where:
Base-Base interactions energy: -205.397
where: short stacking energy: -74.335
Base-Backbone interact. energy: -0.847
local terms energy: -86.502442
where:
bonds (distance) C4'-P energy: -16.466
bonds (distance) P-C4' energy: -22.743
flat angles C4'-P-C4' energy: -20.256
flat angles P-C4'-P energy: -10.681
tors. eta vs tors. theta energy: -16.355
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: 3
=====================================
Write number: 49
Temperature: 0.964286
Total energy: -297.919862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.919862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.932612 (E_RNA)
where:
Base-Base interactions energy: -203.168
where: short stacking energy: -84.099
Base-Backbone interact. energy: -0.724
local terms energy: -94.040952
where:
bonds (distance) C4'-P energy: -18.947
bonds (distance) P-C4' energy: -16.408
flat angles C4'-P-C4' energy: -22.006
flat angles P-C4'-P energy: -15.210
tors. eta vs tors. theta energy: -21.470
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: 8
=====================================
Write number: 49
Temperature: 1.028571
Total energy: -288.791503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.791503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.933939 (E_RNA)
where:
Base-Base interactions energy: -210.723
where: short stacking energy: -76.637
Base-Backbone interact. energy: -1.488
local terms energy: -76.723557
where:
bonds (distance) C4'-P energy: -21.649
bonds (distance) P-C4' energy: -17.261
flat angles C4'-P-C4' energy: -16.680
flat angles P-C4'-P energy: -5.980
tors. eta vs tors. theta energy: -15.153
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: 7
=====================================
Write number: 49
Temperature: 1.092857
Total energy: -271.749344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.749344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.434420 (E_RNA)
where:
Base-Base interactions energy: -186.618
where: short stacking energy: -72.519
Base-Backbone interact. energy: -0.377
local terms energy: -85.439865
where:
bonds (distance) C4'-P energy: -18.959
bonds (distance) P-C4' energy: -20.105
flat angles C4'-P-C4' energy: -19.303
flat angles P-C4'-P energy: -12.445
tors. eta vs tors. theta energy: -14.628
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 49
Temperature: 1.157143
Total energy: -238.475845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.475845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.139765 (E_RNA)
where:
Base-Base interactions energy: -167.468
where: short stacking energy: -68.129
Base-Backbone interact. energy: 2.014
local terms energy: -76.684877
where:
bonds (distance) C4'-P energy: -18.351
bonds (distance) P-C4' energy: -15.788
flat angles C4'-P-C4' energy: -20.245
flat angles P-C4'-P energy: -9.094
tors. eta vs tors. theta energy: -13.208
Dist. restrs. and SS energy: 3.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 49
Temperature: 1.221429
Total energy: -248.431086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.431086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.815344 (E_RNA)
where:
Base-Base interactions energy: -177.619
where: short stacking energy: -69.270
Base-Backbone interact. energy: -0.270
local terms energy: -70.926657
where:
bonds (distance) C4'-P energy: -19.327
bonds (distance) P-C4' energy: -16.452
flat angles C4'-P-C4' energy: -13.591
flat angles P-C4'-P energy: -12.769
tors. eta vs tors. theta energy: -8.788
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: 7, replica: 5
=====================================
Write number: 49
Temperature: 1.285714
Total energy: -188.950434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.950434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.608827 (E_RNA)
where:
Base-Base interactions energy: -133.936
where: short stacking energy: -59.171
Base-Backbone interact. energy: -0.048
local terms energy: -63.625483
where:
bonds (distance) C4'-P energy: -14.873
bonds (distance) P-C4' energy: -19.791
flat angles C4'-P-C4' energy: -13.580
flat angles P-C4'-P energy: -3.450
tors. eta vs tors. theta energy: -11.931
Dist. restrs. and SS energy: 8.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -169.956136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.956136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.664514 (E_RNA)
where:
Base-Base interactions energy: -117.844
where: short stacking energy: -46.004
Base-Backbone interact. energy: -0.681
local terms energy: -57.139673
where:
bonds (distance) C4'-P energy: -15.069
bonds (distance) P-C4' energy: -18.932
flat angles C4'-P-C4' energy: -10.221
flat angles P-C4'-P energy: -2.929
tors. eta vs tors. theta energy: -9.988
Dist. restrs. and SS energy: 5.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -301.464144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.464144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.499526 (E_RNA)
where:
Base-Base interactions energy: -210.205
where: short stacking energy: -86.169
Base-Backbone interact. energy: 1.236
local terms energy: -92.530788
where:
bonds (distance) C4'-P energy: -22.154
bonds (distance) P-C4' energy: -13.739
flat angles C4'-P-C4' energy: -21.818
flat angles P-C4'-P energy: -15.022
tors. eta vs tors. theta energy: -19.798
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: 2
=====================================
Write number: 50
Temperature: 0.964286
Total energy: -291.025849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.025849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.170455 (E_RNA)
where:
Base-Base interactions energy: -207.645
where: short stacking energy: -78.035
Base-Backbone interact. energy: -0.801
local terms energy: -82.725287
where:
bonds (distance) C4'-P energy: -22.246
bonds (distance) P-C4' energy: -18.556
flat angles C4'-P-C4' energy: -14.011
flat angles P-C4'-P energy: -12.441
tors. eta vs tors. theta energy: -15.471
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 50
Temperature: 1.028571
Total energy: -261.199758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.199758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.417402 (E_RNA)
where:
Base-Base interactions energy: -181.625
where: short stacking energy: -62.606
Base-Backbone interact. energy: -0.536
local terms energy: -79.255627
where:
bonds (distance) C4'-P energy: -19.249
bonds (distance) P-C4' energy: -21.312
flat angles C4'-P-C4' energy: -15.794
flat angles P-C4'-P energy: -11.072
tors. eta vs tors. theta energy: -11.828
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 50
Temperature: 1.092857
Total energy: -290.786190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.786190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.032124 (E_RNA)
where:
Base-Base interactions energy: -213.568
where: short stacking energy: -81.307
Base-Backbone interact. energy: -1.033
local terms energy: -76.431737
where:
bonds (distance) C4'-P energy: -13.050
bonds (distance) P-C4' energy: -12.470
flat angles C4'-P-C4' energy: -19.317
flat angles P-C4'-P energy: -13.162
tors. eta vs tors. theta energy: -18.433
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: 50
Temperature: 1.157143
Total energy: -236.602533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.602533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.059700 (E_RNA)
where:
Base-Base interactions energy: -176.109
where: short stacking energy: -60.262
Base-Backbone interact. energy: -0.122
local terms energy: -60.829198
where:
bonds (distance) C4'-P energy: -16.624
bonds (distance) P-C4' energy: -15.989
flat angles C4'-P-C4' energy: -8.716
flat angles P-C4'-P energy: -9.454
tors. eta vs tors. theta energy: -10.047
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: 6, replica: 4
=====================================
Write number: 50
Temperature: 1.221429
Total energy: -221.350955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.350955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.702168 (E_RNA)
where:
Base-Base interactions energy: -159.474
where: short stacking energy: -51.709
Base-Backbone interact. energy: 2.199
local terms energy: -71.427739
where:
bonds (distance) C4'-P energy: -17.820
bonds (distance) P-C4' energy: -17.712
flat angles C4'-P-C4' energy: -17.071
flat angles P-C4'-P energy: -8.509
tors. eta vs tors. theta energy: -10.315
Dist. restrs. and SS energy: 7.351 (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: 5
=====================================
Write number: 50
Temperature: 1.285714
Total energy: -204.921108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.921108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.422692 (E_RNA)
where:
Base-Base interactions energy: -138.511
where: short stacking energy: -49.184
Base-Backbone interact. energy: -0.266
local terms energy: -68.645564
where:
bonds (distance) C4'-P energy: -21.264
bonds (distance) P-C4' energy: -19.117
flat angles C4'-P-C4' energy: -13.484
flat angles P-C4'-P energy: -8.506
tors. eta vs tors. theta energy: -6.275
Dist. restrs. and SS energy: 2.502 (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: 1
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -157.351406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.351406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.520807 (E_RNA)
where:
Base-Base interactions energy: -105.533
where: short stacking energy: -42.596
Base-Backbone interact. energy: 1.152
local terms energy: -60.139254
where:
bonds (distance) C4'-P energy: -14.974
bonds (distance) P-C4' energy: -13.968
flat angles C4'-P-C4' energy: -17.178
flat angles P-C4'-P energy: -5.960
tors. eta vs tors. theta energy: -8.058
Dist. restrs. and SS energy: 7.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -312.213257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.213257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.471187 (E_RNA)
where:
Base-Base interactions energy: -222.466
where: short stacking energy: -86.755
Base-Backbone interact. energy: -0.107
local terms energy: -89.897878
where:
bonds (distance) C4'-P energy: -20.472
bonds (distance) P-C4' energy: -20.444
flat angles C4'-P-C4' energy: -14.868
flat angles P-C4'-P energy: -11.743
tors. eta vs tors. theta energy: -22.371
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: 7
=====================================
Write number: 51
Temperature: 0.964286
Total energy: -265.243156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.243156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.469275 (E_RNA)
where:
Base-Base interactions energy: -182.186
where: short stacking energy: -76.582
Base-Backbone interact. energy: -0.283
local terms energy: -83.000287
where:
bonds (distance) C4'-P energy: -14.041
bonds (distance) P-C4' energy: -21.903
flat angles C4'-P-C4' energy: -22.990
flat angles P-C4'-P energy: -4.947
tors. eta vs tors. theta energy: -19.120
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: 3, replica: 2
=====================================
Write number: 51
Temperature: 1.028571
Total energy: -282.574853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.574853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.847256 (E_RNA)
where:
Base-Base interactions energy: -205.696
where: short stacking energy: -72.485
Base-Backbone interact. energy: 0.645
local terms energy: -77.795699
where:
bonds (distance) C4'-P energy: -19.340
bonds (distance) P-C4' energy: -20.925
flat angles C4'-P-C4' energy: -16.085
flat angles P-C4'-P energy: -7.021
tors. eta vs tors. theta energy: -14.425
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 51
Temperature: 1.092857
Total energy: -290.902908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.902908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.092681 (E_RNA)
where:
Base-Base interactions energy: -209.893
where: short stacking energy: -79.332
Base-Backbone interact. energy: -0.247
local terms energy: -80.953614
where:
bonds (distance) C4'-P energy: -13.946
bonds (distance) P-C4' energy: -20.232
flat angles C4'-P-C4' energy: -20.348
flat angles P-C4'-P energy: -11.994
tors. eta vs tors. theta energy: -14.434
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: 5, replica: 6
=====================================
Write number: 51
Temperature: 1.157143
Total energy: -246.457239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.457239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.416686 (E_RNA)
where:
Base-Base interactions energy: -172.789
where: short stacking energy: -68.360
Base-Backbone interact. energy: 0.577
local terms energy: -76.204049
where:
bonds (distance) C4'-P energy: -15.727
bonds (distance) P-C4' energy: -16.372
flat angles C4'-P-C4' energy: -16.231
flat angles P-C4'-P energy: -13.862
tors. eta vs tors. theta energy: -14.013
Dist. restrs. and SS energy: 1.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 51
Temperature: 1.221429
Total energy: -207.145249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.145249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.783770 (E_RNA)
where:
Base-Base interactions energy: -146.433
where: short stacking energy: -60.846
Base-Backbone interact. energy: 0.266
local terms energy: -71.617488
where:
bonds (distance) C4'-P energy: -14.884
bonds (distance) P-C4' energy: -13.393
flat angles C4'-P-C4' energy: -19.151
flat angles P-C4'-P energy: -14.751
tors. eta vs tors. theta energy: -9.438
Dist. restrs. and SS energy: 10.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 51
Temperature: 1.285714
Total energy: -209.304833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.304833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.193686 (E_RNA)
where:
Base-Base interactions energy: -132.638
where: short stacking energy: -48.240
Base-Backbone interact. energy: -1.086
local terms energy: -76.469626
where:
bonds (distance) C4'-P energy: -19.390
bonds (distance) P-C4' energy: -18.446
flat angles C4'-P-C4' energy: -16.090
flat angles P-C4'-P energy: -9.456
tors. eta vs tors. theta energy: -13.088
Dist. restrs. and SS energy: 0.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -135.491886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.491886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.433666 (E_RNA)
where:
Base-Base interactions energy: -90.782
where: short stacking energy: -33.169
Base-Backbone interact. energy: -0.810
local terms energy: -49.841854
where:
bonds (distance) C4'-P energy: -6.957
bonds (distance) P-C4' energy: -18.553
flat angles C4'-P-C4' energy: -13.601
flat angles P-C4'-P energy: -4.086
tors. eta vs tors. theta energy: -6.645
Dist. restrs. and SS energy: 5.942 (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: 3
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -317.958706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.958706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.305863 (E_RNA)
where:
Base-Base interactions energy: -226.493
where: short stacking energy: -89.463
Base-Backbone interact. energy: -0.353
local terms energy: -91.459388
where:
bonds (distance) C4'-P energy: -19.819
bonds (distance) P-C4' energy: -16.341
flat angles C4'-P-C4' energy: -20.744
flat angles P-C4'-P energy: -10.537
tors. eta vs tors. theta energy: -24.018
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: 2, replica: 7
=====================================
Write number: 52
Temperature: 0.964286
Total energy: -277.940748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.940748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.024292 (E_RNA)
where:
Base-Base interactions energy: -190.394
where: short stacking energy: -84.569
Base-Backbone interact. energy: -0.332
local terms energy: -87.298591
where:
bonds (distance) C4'-P energy: -19.799
bonds (distance) P-C4' energy: -20.376
flat angles C4'-P-C4' energy: -19.197
flat angles P-C4'-P energy: -8.227
tors. eta vs tors. theta energy: -19.700
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: 52
Temperature: 1.028571
Total energy: -294.998100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.998100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.089513 (E_RNA)
where:
Base-Base interactions energy: -217.324
where: short stacking energy: -81.882
Base-Backbone interact. energy: 0.513
local terms energy: -78.279167
where:
bonds (distance) C4'-P energy: -14.996
bonds (distance) P-C4' energy: -13.380
flat angles C4'-P-C4' energy: -20.116
flat angles P-C4'-P energy: -10.863
tors. eta vs tors. theta energy: -18.924
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: 52
Temperature: 1.092857
Total energy: -289.602384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.602384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.713814 (E_RNA)
where:
Base-Base interactions energy: -201.693
where: short stacking energy: -72.984
Base-Backbone interact. energy: -0.680
local terms energy: -87.341033
where:
bonds (distance) C4'-P energy: -16.400
bonds (distance) P-C4' energy: -22.159
flat angles C4'-P-C4' energy: -21.524
flat angles P-C4'-P energy: -10.637
tors. eta vs tors. theta energy: -16.622
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: 6
=====================================
Write number: 52
Temperature: 1.157143
Total energy: -247.209443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.209443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.875611 (E_RNA)
where:
Base-Base interactions energy: -169.992
where: short stacking energy: -69.101
Base-Backbone interact. energy: -0.369
local terms energy: -77.514250
where:
bonds (distance) C4'-P energy: -14.901
bonds (distance) P-C4' energy: -18.435
flat angles C4'-P-C4' energy: -17.896
flat angles P-C4'-P energy: -13.940
tors. eta vs tors. theta energy: -12.341
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 52
Temperature: 1.221429
Total energy: -245.045334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.045334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.164521 (E_RNA)
where:
Base-Base interactions energy: -162.071
where: short stacking energy: -73.633
Base-Backbone interact. energy: 0.888
local terms energy: -88.981856
where:
bonds (distance) C4'-P energy: -15.609
bonds (distance) P-C4' energy: -18.260
flat angles C4'-P-C4' energy: -21.270
flat angles P-C4'-P energy: -16.847
tors. eta vs tors. theta energy: -16.996
Dist. restrs. and SS energy: 5.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 52
Temperature: 1.285714
Total energy: -215.843989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.843989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.134748 (E_RNA)
where:
Base-Base interactions energy: -147.514
where: short stacking energy: -59.003
Base-Backbone interact. energy: -0.111
local terms energy: -70.510300
where:
bonds (distance) C4'-P energy: -18.738
bonds (distance) P-C4' energy: -17.953
flat angles C4'-P-C4' energy: -13.687
flat angles P-C4'-P energy: -8.407
tors. eta vs tors. theta energy: -11.725
Dist. restrs. and SS energy: 2.291 (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: 1
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -133.442941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.442941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.514647 (E_RNA)
where:
Base-Base interactions energy: -79.840
where: short stacking energy: -36.227
Base-Backbone interact. energy: -1.031
local terms energy: -64.643012
where:
bonds (distance) C4'-P energy: -16.433
bonds (distance) P-C4' energy: -21.299
flat angles C4'-P-C4' energy: -12.527
flat angles P-C4'-P energy: -8.391
tors. eta vs tors. theta energy: -5.993
Dist. restrs. and SS energy: 12.072 (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: 3
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -316.848495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.848495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.978735 (E_RNA)
where:
Base-Base interactions energy: -218.004
where: short stacking energy: -86.274
Base-Backbone interact. energy: -0.240
local terms energy: -98.734564
where:
bonds (distance) C4'-P energy: -20.415
bonds (distance) P-C4' energy: -20.911
flat angles C4'-P-C4' energy: -22.069
flat angles P-C4'-P energy: -11.892
tors. eta vs tors. theta energy: -23.448
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: 53
Temperature: 0.964286
Total energy: -304.648386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.648386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.724557 (E_RNA)
where:
Base-Base interactions energy: -221.341
where: short stacking energy: -92.492
Base-Backbone interact. energy: -0.231
local terms energy: -83.152711
where:
bonds (distance) C4'-P energy: -15.484
bonds (distance) P-C4' energy: -20.531
flat angles C4'-P-C4' energy: -18.204
flat angles P-C4'-P energy: -7.950
tors. eta vs tors. theta energy: -20.983
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 53
Temperature: 1.028571
Total energy: -286.626946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.626946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.133638 (E_RNA)
where:
Base-Base interactions energy: -198.272
where: short stacking energy: -77.513
Base-Backbone interact. energy: -0.863
local terms energy: -87.999361
where:
bonds (distance) C4'-P energy: -15.642
bonds (distance) P-C4' energy: -21.404
flat angles C4'-P-C4' energy: -19.152
flat angles P-C4'-P energy: -11.696
tors. eta vs tors. theta energy: -20.105
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 53
Temperature: 1.092857
Total energy: -284.448275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.448275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.483736 (E_RNA)
where:
Base-Base interactions energy: -203.677
where: short stacking energy: -70.455
Base-Backbone interact. energy: -0.353
local terms energy: -80.453800
where:
bonds (distance) C4'-P energy: -15.998
bonds (distance) P-C4' energy: -16.886
flat angles C4'-P-C4' energy: -15.041
flat angles P-C4'-P energy: -12.762
tors. eta vs tors. theta energy: -19.766
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: 6
=====================================
Write number: 53
Temperature: 1.157143
Total energy: -245.177998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.177998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.324180 (E_RNA)
where:
Base-Base interactions energy: -181.103
where: short stacking energy: -60.435
Base-Backbone interact. energy: -0.352
local terms energy: -63.869340
where:
bonds (distance) C4'-P energy: -10.921
bonds (distance) P-C4' energy: -17.518
flat angles C4'-P-C4' energy: -15.759
flat angles P-C4'-P energy: -12.688
tors. eta vs tors. theta energy: -6.983
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: 53
Temperature: 1.221429
Total energy: -220.833035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.833035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.488555 (E_RNA)
where:
Base-Base interactions energy: -146.253
where: short stacking energy: -59.659
Base-Backbone interact. energy: 2.355
local terms energy: -81.590678
where:
bonds (distance) C4'-P energy: -17.323
bonds (distance) P-C4' energy: -20.788
flat angles C4'-P-C4' energy: -21.527
flat angles P-C4'-P energy: -8.716
tors. eta vs tors. theta energy: -13.237
Dist. restrs. and SS energy: 4.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 53
Temperature: 1.285714
Total energy: -197.879040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.879040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.678569 (E_RNA)
where:
Base-Base interactions energy: -145.798
where: short stacking energy: -61.810
Base-Backbone interact. energy: 1.392
local terms energy: -60.272643
where:
bonds (distance) C4'-P energy: -16.152
bonds (distance) P-C4' energy: -7.961
flat angles C4'-P-C4' energy: -15.348
flat angles P-C4'-P energy: -8.290
tors. eta vs tors. theta energy: -12.523
Dist. restrs. and SS energy: 6.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -138.402282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.402282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.398311 (E_RNA)
where:
Base-Base interactions energy: -82.863
where: short stacking energy: -33.709
Base-Backbone interact. energy: 0.144
local terms energy: -64.679509
where:
bonds (distance) C4'-P energy: -18.522
bonds (distance) P-C4' energy: -18.316
flat angles C4'-P-C4' energy: -13.139
flat angles P-C4'-P energy: -13.995
tors. eta vs tors. theta energy: -0.707
Dist. restrs. and SS energy: 8.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -310.034714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.034714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.070065 (E_RNA)
where:
Base-Base interactions energy: -219.048
where: short stacking energy: -86.939
Base-Backbone interact. energy: -0.195
local terms energy: -90.827075
where:
bonds (distance) C4'-P energy: -16.798
bonds (distance) P-C4' energy: -21.296
flat angles C4'-P-C4' energy: -19.167
flat angles P-C4'-P energy: -13.513
tors. eta vs tors. theta energy: -20.053
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: 3
=====================================
Write number: 54
Temperature: 0.964286
Total energy: -317.979589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.979589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.081128 (E_RNA)
where:
Base-Base interactions energy: -226.417
where: short stacking energy: -88.737
Base-Backbone interact. energy: 0.277
local terms energy: -91.940820
where:
bonds (distance) C4'-P energy: -19.248
bonds (distance) P-C4' energy: -21.439
flat angles C4'-P-C4' energy: -18.779
flat angles P-C4'-P energy: -8.977
tors. eta vs tors. theta energy: -23.497
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: 54
Temperature: 1.028571
Total energy: -299.582934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.582934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.904721 (E_RNA)
where:
Base-Base interactions energy: -201.063
where: short stacking energy: -74.354
Base-Backbone interact. energy: 0.576
local terms energy: -99.417171
where:
bonds (distance) C4'-P energy: -21.660
bonds (distance) P-C4' energy: -21.633
flat angles C4'-P-C4' energy: -23.369
flat angles P-C4'-P energy: -12.398
tors. eta vs tors. theta energy: -20.357
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 54
Temperature: 1.092857
Total energy: -277.253030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.253030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.385220 (E_RNA)
where:
Base-Base interactions energy: -191.641
where: short stacking energy: -79.560
Base-Backbone interact. energy: -0.118
local terms energy: -85.625639
where:
bonds (distance) C4'-P energy: -12.024
bonds (distance) P-C4' energy: -22.173
flat angles C4'-P-C4' energy: -20.348
flat angles P-C4'-P energy: -11.392
tors. eta vs tors. theta energy: -19.689
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: 54
Temperature: 1.157143
Total energy: -269.500672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.500672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.607243 (E_RNA)
where:
Base-Base interactions energy: -195.598
where: short stacking energy: -64.330
Base-Backbone interact. energy: 2.362
local terms energy: -76.370859
where:
bonds (distance) C4'-P energy: -17.144
bonds (distance) P-C4' energy: -21.607
flat angles C4'-P-C4' energy: -16.756
flat angles P-C4'-P energy: -11.998
tors. eta vs tors. theta energy: -8.865
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 54
Temperature: 1.221429
Total energy: -250.833999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.833999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.847977 (E_RNA)
where:
Base-Base interactions energy: -184.473
where: short stacking energy: -80.712
Base-Backbone interact. energy: 1.152
local terms energy: -75.526466
where:
bonds (distance) C4'-P energy: -15.825
bonds (distance) P-C4' energy: -16.834
flat angles C4'-P-C4' energy: -18.100
flat angles P-C4'-P energy: -5.572
tors. eta vs tors. theta energy: -19.196
Dist. restrs. and SS energy: 8.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 54
Temperature: 1.285714
Total energy: -216.124272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.124272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.996681 (E_RNA)
where:
Base-Base interactions energy: -144.985
where: short stacking energy: -64.236
Base-Backbone interact. energy: -0.507
local terms energy: -77.505163
where:
bonds (distance) C4'-P energy: -19.140
bonds (distance) P-C4' energy: -15.761
flat angles C4'-P-C4' energy: -17.959
flat angles P-C4'-P energy: -8.009
tors. eta vs tors. theta energy: -16.636
Dist. restrs. and SS energy: 6.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -165.647082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.647082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.451249 (E_RNA)
where:
Base-Base interactions energy: -104.339
where: short stacking energy: -37.669
Base-Backbone interact. energy: -0.313
local terms energy: -63.799207
where:
bonds (distance) C4'-P energy: -10.556
bonds (distance) P-C4' energy: -18.625
flat angles C4'-P-C4' energy: -15.845
flat angles P-C4'-P energy: -8.643
tors. eta vs tors. theta energy: -10.130
Dist. restrs. and SS energy: 2.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -317.066890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.066890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.174855 (E_RNA)
where:
Base-Base interactions energy: -228.526
where: short stacking energy: -87.093
Base-Backbone interact. energy: -0.159
local terms energy: -88.489844
where:
bonds (distance) C4'-P energy: -19.285
bonds (distance) P-C4' energy: -18.806
flat angles C4'-P-C4' energy: -18.529
flat angles P-C4'-P energy: -12.220
tors. eta vs tors. theta energy: -19.650
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: 3
=====================================
Write number: 55
Temperature: 0.964286
Total energy: -307.063151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.063151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.184334 (E_RNA)
where:
Base-Base interactions energy: -218.881
where: short stacking energy: -79.702
Base-Backbone interact. energy: -0.428
local terms energy: -87.874724
where:
bonds (distance) C4'-P energy: -19.174
bonds (distance) P-C4' energy: -18.465
flat angles C4'-P-C4' energy: -19.958
flat angles P-C4'-P energy: -9.326
tors. eta vs tors. theta energy: -20.951
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: 2
=====================================
Write number: 55
Temperature: 1.028571
Total energy: -296.610479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.610479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.936283 (E_RNA)
where:
Base-Base interactions energy: -214.561
where: short stacking energy: -85.140
Base-Backbone interact. energy: 0.373
local terms energy: -82.748488
where:
bonds (distance) C4'-P energy: -15.537
bonds (distance) P-C4' energy: -20.133
flat angles C4'-P-C4' energy: -17.311
flat angles P-C4'-P energy: -9.573
tors. eta vs tors. theta energy: -20.193
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 55
Temperature: 1.092857
Total energy: -292.938926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.938926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.045963 (E_RNA)
where:
Base-Base interactions energy: -208.256
where: short stacking energy: -84.889
Base-Backbone interact. energy: 0.467
local terms energy: -85.257171
where:
bonds (distance) C4'-P energy: -13.456
bonds (distance) P-C4' energy: -20.640
flat angles C4'-P-C4' energy: -15.000
flat angles P-C4'-P energy: -14.102
tors. eta vs tors. theta energy: -22.059
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 55
Temperature: 1.157143
Total energy: -254.550584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.550584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.638159 (E_RNA)
where:
Base-Base interactions energy: -187.336
where: short stacking energy: -62.326
Base-Backbone interact. energy: 0.155
local terms energy: -67.457347
where:
bonds (distance) C4'-P energy: -17.198
bonds (distance) P-C4' energy: -16.929
flat angles C4'-P-C4' energy: -13.604
flat angles P-C4'-P energy: -7.580
tors. eta vs tors. theta energy: -12.146
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: 6, replica: 5
=====================================
Write number: 55
Temperature: 1.221429
Total energy: -209.878204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.878204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.688175 (E_RNA)
where:
Base-Base interactions energy: -143.111
where: short stacking energy: -55.706
Base-Backbone interact. energy: -0.686
local terms energy: -71.890471
where:
bonds (distance) C4'-P energy: -23.198
bonds (distance) P-C4' energy: -19.398
flat angles C4'-P-C4' energy: -13.147
flat angles P-C4'-P energy: -5.094
tors. eta vs tors. theta energy: -11.053
Dist. restrs. and SS energy: 5.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 55
Temperature: 1.285714
Total energy: -226.459454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.459454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.354816 (E_RNA)
where:
Base-Base interactions energy: -165.269
where: short stacking energy: -67.444
Base-Backbone interact. energy: -0.063
local terms energy: -67.022513
where:
bonds (distance) C4'-P energy: -19.285
bonds (distance) P-C4' energy: -12.181
flat angles C4'-P-C4' energy: -14.992
flat angles P-C4'-P energy: -4.859
tors. eta vs tors. theta energy: -15.706
Dist. restrs. and SS energy: 5.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -154.206094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.206094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.061633 (E_RNA)
where:
Base-Base interactions energy: -107.684
where: short stacking energy: -41.127
Base-Backbone interact. energy: -0.194
local terms energy: -54.183994
where:
bonds (distance) C4'-P energy: -15.390
bonds (distance) P-C4' energy: -20.679
flat angles C4'-P-C4' energy: -19.640
flat angles P-C4'-P energy: 4.695
tors. eta vs tors. theta energy: -3.170
Dist. restrs. and SS energy: 7.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -307.408928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.408928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.467089 (E_RNA)
where:
Base-Base interactions energy: -210.191
where: short stacking energy: -88.830
Base-Backbone interact. energy: -0.492
local terms energy: -96.783672
where:
bonds (distance) C4'-P energy: -19.255
bonds (distance) P-C4' energy: -17.996
flat angles C4'-P-C4' energy: -22.762
flat angles P-C4'-P energy: -15.592
tors. eta vs tors. theta energy: -21.179
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: 56
Temperature: 0.964286
Total energy: -316.792833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.792833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.834222 (E_RNA)
where:
Base-Base interactions energy: -233.628
where: short stacking energy: -82.794
Base-Backbone interact. energy: -0.066
local terms energy: -83.139975
where:
bonds (distance) C4'-P energy: -21.072
bonds (distance) P-C4' energy: -17.458
flat angles C4'-P-C4' energy: -14.241
flat angles P-C4'-P energy: -12.319
tors. eta vs tors. theta energy: -18.049
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: 2
=====================================
Write number: 56
Temperature: 1.028571
Total energy: -295.486965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.486965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.538477 (E_RNA)
where:
Base-Base interactions energy: -207.607
where: short stacking energy: -80.480
Base-Backbone interact. energy: -1.083
local terms energy: -86.848197
where:
bonds (distance) C4'-P energy: -17.024
bonds (distance) P-C4' energy: -22.945
flat angles C4'-P-C4' energy: -18.148
flat angles P-C4'-P energy: -10.208
tors. eta vs tors. theta energy: -18.523
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: 56
Temperature: 1.092857
Total energy: -275.141592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.141592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.695261 (E_RNA)
where:
Base-Base interactions energy: -186.357
where: short stacking energy: -75.712
Base-Backbone interact. energy: -1.090
local terms energy: -88.248085
where:
bonds (distance) C4'-P energy: -15.867
bonds (distance) P-C4' energy: -21.259
flat angles C4'-P-C4' energy: -19.244
flat angles P-C4'-P energy: -10.297
tors. eta vs tors. theta energy: -21.582
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 56
Temperature: 1.157143
Total energy: -246.045730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.045730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.701967 (E_RNA)
where:
Base-Base interactions energy: -176.680
where: short stacking energy: -67.306
Base-Backbone interact. energy: -2.236
local terms energy: -67.786387
where:
bonds (distance) C4'-P energy: -13.237
bonds (distance) P-C4' energy: -17.109
flat angles C4'-P-C4' energy: -17.141
flat angles P-C4'-P energy: -9.287
tors. eta vs tors. theta energy: -11.012
Dist. restrs. and SS energy: 0.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 56
Temperature: 1.221429
Total energy: -195.372099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.372099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.955878 (E_RNA)
where:
Base-Base interactions energy: -131.944
where: short stacking energy: -53.896
Base-Backbone interact. energy: -1.378
local terms energy: -66.634336
where:
bonds (distance) C4'-P energy: -15.423
bonds (distance) P-C4' energy: -17.433
flat angles C4'-P-C4' energy: -11.069
flat angles P-C4'-P energy: -10.661
tors. eta vs tors. theta energy: -12.048
Dist. restrs. and SS energy: 4.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 56
Temperature: 1.285714
Total energy: -225.021008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.021008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.112938 (E_RNA)
where:
Base-Base interactions energy: -165.318
where: short stacking energy: -71.352
Base-Backbone interact. energy: 3.897
local terms energy: -71.692296
where:
bonds (distance) C4'-P energy: -10.103
bonds (distance) P-C4' energy: -14.157
flat angles C4'-P-C4' energy: -18.716
flat angles P-C4'-P energy: -10.323
tors. eta vs tors. theta energy: -18.393
Dist. restrs. and SS energy: 8.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -145.401989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.401989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.087304 (E_RNA)
where:
Base-Base interactions energy: -102.998
where: short stacking energy: -33.648
Base-Backbone interact. energy: -0.395
local terms energy: -48.694877
where:
bonds (distance) C4'-P energy: -14.090
bonds (distance) P-C4' energy: -16.137
flat angles C4'-P-C4' energy: -8.703
flat angles P-C4'-P energy: -8.071
tors. eta vs tors. theta energy: -1.694
Dist. restrs. and SS energy: 6.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -293.747945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.747945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.320043 (E_RNA)
where:
Base-Base interactions energy: -203.498
where: short stacking energy: -87.226
Base-Backbone interact. energy: 0.115
local terms energy: -90.937612
where:
bonds (distance) C4'-P energy: -15.795
bonds (distance) P-C4' energy: -21.845
flat angles C4'-P-C4' energy: -20.704
flat angles P-C4'-P energy: -11.363
tors. eta vs tors. theta energy: -21.231
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 57
Temperature: 0.964286
Total energy: -301.170672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.170672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.295144 (E_RNA)
where:
Base-Base interactions energy: -212.480
where: short stacking energy: -85.678
Base-Backbone interact. energy: 0.180
local terms energy: -88.995220
where:
bonds (distance) C4'-P energy: -16.652
bonds (distance) P-C4' energy: -18.486
flat angles C4'-P-C4' energy: -18.552
flat angles P-C4'-P energy: -16.201
tors. eta vs tors. theta energy: -19.105
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: 57
Temperature: 1.028571
Total energy: -299.004592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.004592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.110675 (E_RNA)
where:
Base-Base interactions energy: -211.409
where: short stacking energy: -87.562
Base-Backbone interact. energy: -0.727
local terms energy: -86.974895
where:
bonds (distance) C4'-P energy: -16.111
bonds (distance) P-C4' energy: -21.303
flat angles C4'-P-C4' energy: -16.758
flat angles P-C4'-P energy: -11.369
tors. eta vs tors. theta energy: -21.434
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 57
Temperature: 1.092857
Total energy: -245.926967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.926967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.344806 (E_RNA)
where:
Base-Base interactions energy: -170.966
where: short stacking energy: -65.729
Base-Backbone interact. energy: 0.015
local terms energy: -76.393154
where:
bonds (distance) C4'-P energy: -18.913
bonds (distance) P-C4' energy: -16.876
flat angles C4'-P-C4' energy: -16.867
flat angles P-C4'-P energy: -12.437
tors. eta vs tors. theta energy: -11.301
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: 5, replica: 7
=====================================
Write number: 57
Temperature: 1.157143
Total energy: -290.362889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.362889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.386995 (E_RNA)
where:
Base-Base interactions energy: -217.981
where: short stacking energy: -88.667
Base-Backbone interact. energy: -1.164
local terms energy: -71.241577
where:
bonds (distance) C4'-P energy: -8.783
bonds (distance) P-C4' energy: -14.710
flat angles C4'-P-C4' energy: -16.186
flat angles P-C4'-P energy: -12.530
tors. eta vs tors. theta energy: -19.032
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: 4
=====================================
Write number: 57
Temperature: 1.221429
Total energy: -223.204859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.204859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.526344 (E_RNA)
where:
Base-Base interactions energy: -160.047
where: short stacking energy: -65.618
Base-Backbone interact. energy: -1.431
local terms energy: -68.048379
where:
bonds (distance) C4'-P energy: -17.281
bonds (distance) P-C4' energy: -12.268
flat angles C4'-P-C4' energy: -16.243
flat angles P-C4'-P energy: -5.820
tors. eta vs tors. theta energy: -16.436
Dist. restrs. and SS energy: 6.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 57
Temperature: 1.285714
Total energy: -210.634832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.634832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.214619 (E_RNA)
where:
Base-Base interactions energy: -129.360
where: short stacking energy: -48.048
Base-Backbone interact. energy: -0.345
local terms energy: -84.509120
where:
bonds (distance) C4'-P energy: -18.755
bonds (distance) P-C4' energy: -19.689
flat angles C4'-P-C4' energy: -17.887
flat angles P-C4'-P energy: -15.119
tors. eta vs tors. theta energy: -13.059
Dist. restrs. and SS energy: 3.580 (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: 1
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -144.318193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.318193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.124221 (E_RNA)
where:
Base-Base interactions energy: -93.645
where: short stacking energy: -38.186
Base-Backbone interact. energy: -1.185
local terms energy: -57.294947
where:
bonds (distance) C4'-P energy: -10.450
bonds (distance) P-C4' energy: -15.982
flat angles C4'-P-C4' energy: -17.806
flat angles P-C4'-P energy: -10.750
tors. eta vs tors. theta energy: -2.307
Dist. restrs. and SS energy: 7.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -306.065370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.065370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.217934 (E_RNA)
where:
Base-Base interactions energy: -218.563
where: short stacking energy: -74.272
Base-Backbone interact. energy: -0.699
local terms energy: -86.955924
where:
bonds (distance) C4'-P energy: -17.153
bonds (distance) P-C4' energy: -19.474
flat angles C4'-P-C4' energy: -22.660
flat angles P-C4'-P energy: -10.447
tors. eta vs tors. theta energy: -17.223
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: 3
=====================================
Write number: 58
Temperature: 0.964286
Total energy: -292.366437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.366437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.685947 (E_RNA)
where:
Base-Base interactions energy: -201.324
where: short stacking energy: -88.210
Base-Backbone interact. energy: -0.035
local terms energy: -91.327075
where:
bonds (distance) C4'-P energy: -19.799
bonds (distance) P-C4' energy: -14.058
flat angles C4'-P-C4' energy: -21.531
flat angles P-C4'-P energy: -13.403
tors. eta vs tors. theta energy: -22.537
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: 3, replica: 2
=====================================
Write number: 58
Temperature: 1.028571
Total energy: -294.628429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.628429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.641077 (E_RNA)
where:
Base-Base interactions energy: -209.699
where: short stacking energy: -76.649
Base-Backbone interact. energy: -1.009
local terms energy: -83.933246
where:
bonds (distance) C4'-P energy: -19.413
bonds (distance) P-C4' energy: -14.841
flat angles C4'-P-C4' energy: -21.420
flat angles P-C4'-P energy: -9.719
tors. eta vs tors. theta energy: -18.540
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 58
Temperature: 1.092857
Total energy: -252.214512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.214512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.608940 (E_RNA)
where:
Base-Base interactions energy: -187.382
where: short stacking energy: -70.008
Base-Backbone interact. energy: -0.362
local terms energy: -65.864742
where:
bonds (distance) C4'-P energy: -15.559
bonds (distance) P-C4' energy: -15.535
flat angles C4'-P-C4' energy: -16.453
flat angles P-C4'-P energy: -5.596
tors. eta vs tors. theta energy: -12.722
Dist. restrs. and SS energy: 1.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 58
Temperature: 1.157143
Total energy: -287.815630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.815630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.910621 (E_RNA)
where:
Base-Base interactions energy: -207.175
where: short stacking energy: -82.190
Base-Backbone interact. energy: 0.382
local terms energy: -81.117740
where:
bonds (distance) C4'-P energy: -17.164
bonds (distance) P-C4' energy: -15.346
flat angles C4'-P-C4' energy: -18.271
flat angles P-C4'-P energy: -8.796
tors. eta vs tors. theta energy: -21.541
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: 58
Temperature: 1.221429
Total energy: -221.257126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.257126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.769064 (E_RNA)
where:
Base-Base interactions energy: -152.316
where: short stacking energy: -65.606
Base-Backbone interact. energy: -0.275
local terms energy: -71.177257
where:
bonds (distance) C4'-P energy: -17.132
bonds (distance) P-C4' energy: -14.351
flat angles C4'-P-C4' energy: -16.697
flat angles P-C4'-P energy: -11.631
tors. eta vs tors. theta energy: -11.366
Dist. restrs. and SS energy: 2.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 58
Temperature: 1.285714
Total energy: -208.268388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.268388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.177159 (E_RNA)
where:
Base-Base interactions energy: -142.881
where: short stacking energy: -50.902
Base-Backbone interact. energy: -1.550
local terms energy: -65.745663
where:
bonds (distance) C4'-P energy: -15.136
bonds (distance) P-C4' energy: -16.756
flat angles C4'-P-C4' energy: -13.935
flat angles P-C4'-P energy: -4.545
tors. eta vs tors. theta energy: -15.374
Dist. restrs. and SS energy: 1.909 (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: 1
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -151.949704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.949704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.476582 (E_RNA)
where:
Base-Base interactions energy: -112.997
where: short stacking energy: -41.023
Base-Backbone interact. energy: 0.336
local terms energy: -43.816476
where:
bonds (distance) C4'-P energy: -11.072
bonds (distance) P-C4' energy: -14.131
flat angles C4'-P-C4' energy: -10.347
flat angles P-C4'-P energy: -5.430
tors. eta vs tors. theta energy: -2.836
Dist. restrs. and SS energy: 4.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -314.130314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.130314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.396290 (E_RNA)
where:
Base-Base interactions energy: -230.792
where: short stacking energy: -84.648
Base-Backbone interact. energy: -0.602
local terms energy: -83.002229
where:
bonds (distance) C4'-P energy: -15.882
bonds (distance) P-C4' energy: -17.001
flat angles C4'-P-C4' energy: -23.306
flat angles P-C4'-P energy: -10.032
tors. eta vs tors. theta energy: -16.781
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: 2, replica: 2
=====================================
Write number: 59
Temperature: 0.964286
Total energy: -299.641790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.641790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.760793 (E_RNA)
where:
Base-Base interactions energy: -219.496
where: short stacking energy: -82.058
Base-Backbone interact. energy: -1.274
local terms energy: -78.990983
where:
bonds (distance) C4'-P energy: -19.613
bonds (distance) P-C4' energy: -17.562
flat angles C4'-P-C4' energy: -15.822
flat angles P-C4'-P energy: -8.534
tors. eta vs tors. theta energy: -17.461
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: 3
=====================================
Write number: 59
Temperature: 1.028571
Total energy: -299.370456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.370456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.441275 (E_RNA)
where:
Base-Base interactions energy: -202.664
where: short stacking energy: -91.423
Base-Backbone interact. energy: -0.211
local terms energy: -96.565655
where:
bonds (distance) C4'-P energy: -16.151
bonds (distance) P-C4' energy: -17.612
flat angles C4'-P-C4' energy: -18.532
flat angles P-C4'-P energy: -17.928
tors. eta vs tors. theta energy: -26.343
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 59
Temperature: 1.092857
Total energy: -278.765758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.765758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.922037 (E_RNA)
where:
Base-Base interactions energy: -203.338
where: short stacking energy: -71.849
Base-Backbone interact. energy: -0.481
local terms energy: -75.103045
where:
bonds (distance) C4'-P energy: -16.587
bonds (distance) P-C4' energy: -17.760
flat angles C4'-P-C4' energy: -17.426
flat angles P-C4'-P energy: -10.133
tors. eta vs tors. theta energy: -13.198
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: 6
=====================================
Write number: 59
Temperature: 1.157143
Total energy: -243.104221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.104221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.341929 (E_RNA)
where:
Base-Base interactions energy: -171.691
where: short stacking energy: -64.858
Base-Backbone interact. energy: -0.272
local terms energy: -72.378318
where:
bonds (distance) C4'-P energy: -15.530
bonds (distance) P-C4' energy: -17.336
flat angles C4'-P-C4' energy: -12.923
flat angles P-C4'-P energy: -13.453
tors. eta vs tors. theta energy: -13.136
Dist. restrs. and SS energy: 1.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 59
Temperature: 1.221429
Total energy: -226.613176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.613176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.686040 (E_RNA)
where:
Base-Base interactions energy: -154.408
where: short stacking energy: -58.806
Base-Backbone interact. energy: -0.432
local terms energy: -74.846802
where:
bonds (distance) C4'-P energy: -16.905
bonds (distance) P-C4' energy: -11.535
flat angles C4'-P-C4' energy: -19.256
flat angles P-C4'-P energy: -15.368
tors. eta vs tors. theta energy: -11.783
Dist. restrs. and SS energy: 3.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 59
Temperature: 1.285714
Total energy: -206.149919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.149919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.158423 (E_RNA)
where:
Base-Base interactions energy: -154.439
where: short stacking energy: -56.223
Base-Backbone interact. energy: -0.703
local terms energy: -55.016295
where:
bonds (distance) C4'-P energy: -15.033
bonds (distance) P-C4' energy: -15.256
flat angles C4'-P-C4' energy: -11.566
flat angles P-C4'-P energy: -6.103
tors. eta vs tors. theta energy: -7.058
Dist. restrs. and SS energy: 4.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -148.566106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.566106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.475998 (E_RNA)
where:
Base-Base interactions energy: -88.444
where: short stacking energy: -30.033
Base-Backbone interact. energy: -0.489
local terms energy: -65.543919
where:
bonds (distance) C4'-P energy: -10.629
bonds (distance) P-C4' energy: -20.554
flat angles C4'-P-C4' energy: -20.551
flat angles P-C4'-P energy: -13.400
tors. eta vs tors. theta energy: -0.410
Dist. restrs. and SS energy: 5.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -317.421088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.421088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.521510 (E_RNA)
where:
Base-Base interactions energy: -220.219
where: short stacking energy: -85.995
Base-Backbone interact. energy: -1.899
local terms energy: -95.403870
where:
bonds (distance) C4'-P energy: -19.580
bonds (distance) P-C4' energy: -21.467
flat angles C4'-P-C4' energy: -19.623
flat angles P-C4'-P energy: -16.053
tors. eta vs tors. theta energy: -18.681
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: 2
=====================================
Write number: 60
Temperature: 0.964286
Total energy: -297.055740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.055740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.211066 (E_RNA)
where:
Base-Base interactions energy: -222.301
where: short stacking energy: -78.659
Base-Backbone interact. energy: -0.871
local terms energy: -74.039124
where:
bonds (distance) C4'-P energy: -12.500
bonds (distance) P-C4' energy: -19.927
flat angles C4'-P-C4' energy: -20.606
flat angles P-C4'-P energy: -6.588
tors. eta vs tors. theta energy: -14.418
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: 7
=====================================
Write number: 60
Temperature: 1.028571
Total energy: -272.458461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.458461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.806458 (E_RNA)
where:
Base-Base interactions energy: -191.155
where: short stacking energy: -79.510
Base-Backbone interact. energy: -0.630
local terms energy: -81.021810
where:
bonds (distance) C4'-P energy: -12.421
bonds (distance) P-C4' energy: -18.399
flat angles C4'-P-C4' energy: -17.982
flat angles P-C4'-P energy: -15.870
tors. eta vs tors. theta energy: -16.350
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 60
Temperature: 1.092857
Total energy: -289.536570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.536570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.673880 (E_RNA)
where:
Base-Base interactions energy: -193.948
where: short stacking energy: -83.699
Base-Backbone interact. energy: 0.028
local terms energy: -95.753692
where:
bonds (distance) C4'-P energy: -19.588
bonds (distance) P-C4' energy: -17.594
flat angles C4'-P-C4' energy: -20.755
flat angles P-C4'-P energy: -12.996
tors. eta vs tors. theta energy: -24.821
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: 5
=====================================
Write number: 60
Temperature: 1.157143
Total energy: -228.412631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.412631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.557065 (E_RNA)
where:
Base-Base interactions energy: -157.260
where: short stacking energy: -53.367
Base-Backbone interact. energy: -0.350
local terms energy: -72.946564
where:
bonds (distance) C4'-P energy: -19.150
bonds (distance) P-C4' energy: -18.465
flat angles C4'-P-C4' energy: -15.775
flat angles P-C4'-P energy: -10.005
tors. eta vs tors. theta energy: -9.552
Dist. restrs. and SS energy: 2.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 60
Temperature: 1.221429
Total energy: -230.259835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.259835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.693308 (E_RNA)
where:
Base-Base interactions energy: -162.368
where: short stacking energy: -66.837
Base-Backbone interact. energy: -0.833
local terms energy: -69.492743
where:
bonds (distance) C4'-P energy: -13.354
bonds (distance) P-C4' energy: -16.895
flat angles C4'-P-C4' energy: -14.562
flat angles P-C4'-P energy: -10.077
tors. eta vs tors. theta energy: -14.605
Dist. restrs. and SS energy: 2.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 60
Temperature: 1.285714
Total energy: -215.799261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.799261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.371704 (E_RNA)
where:
Base-Base interactions energy: -163.777
where: short stacking energy: -61.411
Base-Backbone interact. energy: -0.177
local terms energy: -52.417357
where:
bonds (distance) C4'-P energy: -6.477
bonds (distance) P-C4' energy: -17.486
flat angles C4'-P-C4' energy: -18.179
flat angles P-C4'-P energy: -1.507
tors. eta vs tors. theta energy: -8.769
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -139.944790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.944790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.800431 (E_RNA)
where:
Base-Base interactions energy: -94.498
where: short stacking energy: -38.723
Base-Backbone interact. energy: -0.593
local terms energy: -48.709266
where:
bonds (distance) C4'-P energy: -8.555
bonds (distance) P-C4' energy: -14.864
flat angles C4'-P-C4' energy: -10.644
flat angles P-C4'-P energy: -9.276
tors. eta vs tors. theta energy: -5.371
Dist. restrs. and SS energy: 3.856 (S_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: -325.857378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.857378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.981486 (E_RNA)
where:
Base-Base interactions energy: -237.186
where: short stacking energy: -93.202
Base-Backbone interact. energy: -0.861
local terms energy: -87.934183
where:
bonds (distance) C4'-P energy: -16.202
bonds (distance) P-C4' energy: -20.405
flat angles C4'-P-C4' energy: -20.281
flat angles P-C4'-P energy: -10.365
tors. eta vs tors. theta energy: -20.682
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: 2
=====================================
Write number: 61
Temperature: 0.964286
Total energy: -286.959773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.959773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.987488 (E_RNA)
where:
Base-Base interactions energy: -218.162
where: short stacking energy: -73.808
Base-Backbone interact. energy: -1.441
local terms energy: -67.384588
where:
bonds (distance) C4'-P energy: -18.258
bonds (distance) P-C4' energy: -18.850
flat angles C4'-P-C4' energy: -17.817
flat angles P-C4'-P energy: 0.979
tors. eta vs tors. theta energy: -13.439
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: 7
=====================================
Write number: 61
Temperature: 1.028571
Total energy: -286.868772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.868772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.934319 (E_RNA)
where:
Base-Base interactions energy: -202.456
where: short stacking energy: -83.423
Base-Backbone interact. energy: 0.027
local terms energy: -84.505840
where:
bonds (distance) C4'-P energy: -16.562
bonds (distance) P-C4' energy: -18.433
flat angles C4'-P-C4' energy: -22.332
flat angles P-C4'-P energy: -10.628
tors. eta vs tors. theta energy: -16.550
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: 3
=====================================
Write number: 61
Temperature: 1.092857
Total energy: -290.934572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.934572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.970846 (E_RNA)
where:
Base-Base interactions energy: -209.754
where: short stacking energy: -89.995
Base-Backbone interact. energy: -0.909
local terms energy: -80.307464
where:
bonds (distance) C4'-P energy: -13.460
bonds (distance) P-C4' energy: -13.869
flat angles C4'-P-C4' energy: -18.910
flat angles P-C4'-P energy: -11.567
tors. eta vs tors. theta energy: -22.501
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: 61
Temperature: 1.157143
Total energy: -222.254451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.254451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.156241 (E_RNA)
where:
Base-Base interactions energy: -149.023
where: short stacking energy: -63.807
Base-Backbone interact. energy: -0.196
local terms energy: -75.937881
where:
bonds (distance) C4'-P energy: -16.669
bonds (distance) P-C4' energy: -14.967
flat angles C4'-P-C4' energy: -14.514
flat angles P-C4'-P energy: -16.545
tors. eta vs tors. theta energy: -13.242
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: 6, replica: 4
=====================================
Write number: 61
Temperature: 1.221429
Total energy: -225.469274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.469274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.980406 (E_RNA)
where:
Base-Base interactions energy: -163.322
where: short stacking energy: -60.448
Base-Backbone interact. energy: -0.353
local terms energy: -62.305186
where:
bonds (distance) C4'-P energy: -18.275
bonds (distance) P-C4' energy: -14.284
flat angles C4'-P-C4' energy: -12.114
flat angles P-C4'-P energy: -7.754
tors. eta vs tors. theta energy: -9.879
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 61
Temperature: 1.285714
Total energy: -222.836388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.836388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.665599 (E_RNA)
where:
Base-Base interactions energy: -160.199
where: short stacking energy: -57.034
Base-Backbone interact. energy: -0.344
local terms energy: -63.122344
where:
bonds (distance) C4'-P energy: -13.256
bonds (distance) P-C4' energy: -9.020
flat angles C4'-P-C4' energy: -17.540
flat angles P-C4'-P energy: -10.379
tors. eta vs tors. theta energy: -12.927
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: 8, replica: 1
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -154.811397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.811397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.345995 (E_RNA)
where:
Base-Base interactions energy: -109.923
where: short stacking energy: -43.148
Base-Backbone interact. energy: -0.054
local terms energy: -46.369663
where:
bonds (distance) C4'-P energy: -16.569
bonds (distance) P-C4' energy: -11.561
flat angles C4'-P-C4' energy: -12.100
flat angles P-C4'-P energy: -8.132
tors. eta vs tors. theta energy: 1.992
Dist. restrs. and SS energy: 1.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -301.468775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.468775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.502473 (E_RNA)
where:
Base-Base interactions energy: -214.191
where: short stacking energy: -74.582
Base-Backbone interact. energy: -0.919
local terms energy: -86.393274
where:
bonds (distance) C4'-P energy: -18.085
bonds (distance) P-C4' energy: -22.043
flat angles C4'-P-C4' energy: -17.083
flat angles P-C4'-P energy: -12.983
tors. eta vs tors. theta energy: -16.200
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: 62
Temperature: 0.964286
Total energy: -330.791159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.791159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.803129 (E_RNA)
where:
Base-Base interactions energy: -237.742
where: short stacking energy: -95.818
Base-Backbone interact. energy: 2.207
local terms energy: -95.268348
where:
bonds (distance) C4'-P energy: -21.354
bonds (distance) P-C4' energy: -19.079
flat angles C4'-P-C4' energy: -16.570
flat angles P-C4'-P energy: -14.460
tors. eta vs tors. theta energy: -23.806
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: 3
=====================================
Write number: 62
Temperature: 1.028571
Total energy: -295.358032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.358032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.399341 (E_RNA)
where:
Base-Base interactions energy: -206.044
where: short stacking energy: -87.583
Base-Backbone interact. energy: -0.709
local terms energy: -88.646749
where:
bonds (distance) C4'-P energy: -15.340
bonds (distance) P-C4' energy: -17.543
flat angles C4'-P-C4' energy: -17.233
flat angles P-C4'-P energy: -13.062
tors. eta vs tors. theta energy: -25.470
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: 7
=====================================
Write number: 62
Temperature: 1.092857
Total energy: -290.095801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.095801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.095801 (E_RNA)
where:
Base-Base interactions energy: -211.425
where: short stacking energy: -82.454
Base-Backbone interact. energy: -0.884
local terms energy: -77.786534
where:
bonds (distance) C4'-P energy: -10.488
bonds (distance) P-C4' energy: -20.554
flat angles C4'-P-C4' energy: -17.135
flat angles P-C4'-P energy: -7.861
tors. eta vs tors. theta energy: -21.749
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: 62
Temperature: 1.157143
Total energy: -238.492962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.492962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.494047 (E_RNA)
where:
Base-Base interactions energy: -165.659
where: short stacking energy: -65.376
Base-Backbone interact. energy: -0.482
local terms energy: -73.353540
where:
bonds (distance) C4'-P energy: -14.276
bonds (distance) P-C4' energy: -18.639
flat angles C4'-P-C4' energy: -13.905
flat angles P-C4'-P energy: -12.224
tors. eta vs tors. theta energy: -14.311
Dist. restrs. and SS energy: 1.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 62
Temperature: 1.221429
Total energy: -211.280097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.280097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.100715 (E_RNA)
where:
Base-Base interactions energy: -151.989
where: short stacking energy: -52.215
Base-Backbone interact. energy: -0.717
local terms energy: -59.394851
where:
bonds (distance) C4'-P energy: -11.299
bonds (distance) P-C4' energy: -14.269
flat angles C4'-P-C4' energy: -16.275
flat angles P-C4'-P energy: -4.399
tors. eta vs tors. theta energy: -13.154
Dist. restrs. and SS energy: 0.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 62
Temperature: 1.285714
Total energy: -166.494835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.494835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.928692 (E_RNA)
where:
Base-Base interactions energy: -118.086
where: short stacking energy: -39.707
Base-Backbone interact. energy: -0.685
local terms energy: -61.157860
where:
bonds (distance) C4'-P energy: -16.012
bonds (distance) P-C4' energy: -14.509
flat angles C4'-P-C4' energy: -14.142
flat angles P-C4'-P energy: -9.804
tors. eta vs tors. theta energy: -6.692
Dist. restrs. and SS energy: 13.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -209.881826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.881826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.434045 (E_RNA)
where:
Base-Base interactions energy: -149.087
where: short stacking energy: -55.527
Base-Backbone interact. energy: -0.728
local terms energy: -62.618939
where:
bonds (distance) C4'-P energy: -11.706
bonds (distance) P-C4' energy: -15.172
flat angles C4'-P-C4' energy: -13.209
flat angles P-C4'-P energy: -6.841
tors. eta vs tors. theta energy: -15.691
Dist. restrs. and SS energy: 2.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -297.962162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.962162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.088614 (E_RNA)
where:
Base-Base interactions energy: -214.822
where: short stacking energy: -74.955
Base-Backbone interact. energy: -0.228
local terms energy: -83.038132
where:
bonds (distance) C4'-P energy: -19.516
bonds (distance) P-C4' energy: -19.199
flat angles C4'-P-C4' energy: -16.200
flat angles P-C4'-P energy: -12.713
tors. eta vs tors. theta energy: -15.410
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: 8
=====================================
Write number: 63
Temperature: 0.964286
Total energy: -326.477633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.477633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.601928 (E_RNA)
where:
Base-Base interactions energy: -235.735
where: short stacking energy: -88.235
Base-Backbone interact. energy: -0.242
local terms energy: -90.624478
where:
bonds (distance) C4'-P energy: -20.688
bonds (distance) P-C4' energy: -20.501
flat angles C4'-P-C4' energy: -17.107
flat angles P-C4'-P energy: -11.605
tors. eta vs tors. theta energy: -20.724
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: 3
=====================================
Write number: 63
Temperature: 1.028571
Total energy: -288.011250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.011250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.088743 (E_RNA)
where:
Base-Base interactions energy: -197.683
where: short stacking energy: -82.194
Base-Backbone interact. energy: -0.187
local terms energy: -90.218431
where:
bonds (distance) C4'-P energy: -18.300
bonds (distance) P-C4' energy: -15.033
flat angles C4'-P-C4' energy: -19.353
flat angles P-C4'-P energy: -12.490
tors. eta vs tors. theta energy: -25.042
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 63
Temperature: 1.092857
Total energy: -292.382068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.382068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.436707 (E_RNA)
where:
Base-Base interactions energy: -207.046
where: short stacking energy: -74.304
Base-Backbone interact. energy: -0.842
local terms energy: -84.548649
where:
bonds (distance) C4'-P energy: -13.635
bonds (distance) P-C4' energy: -21.128
flat angles C4'-P-C4' energy: -18.531
flat angles P-C4'-P energy: -8.372
tors. eta vs tors. theta energy: -22.882
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: 63
Temperature: 1.157143
Total energy: -229.751345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.751345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.907951 (E_RNA)
where:
Base-Base interactions energy: -158.296
where: short stacking energy: -66.114
Base-Backbone interact. energy: -0.338
local terms energy: -74.274402
where:
bonds (distance) C4'-P energy: -16.200
bonds (distance) P-C4' energy: -20.863
flat angles C4'-P-C4' energy: -16.115
flat angles P-C4'-P energy: -7.153
tors. eta vs tors. theta energy: -13.943
Dist. restrs. and SS energy: 3.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 63
Temperature: 1.221429
Total energy: -204.857879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.857879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.311051 (E_RNA)
where:
Base-Base interactions energy: -144.662
where: short stacking energy: -43.935
Base-Backbone interact. energy: 0.207
local terms energy: -60.856215
where:
bonds (distance) C4'-P energy: -21.182
bonds (distance) P-C4' energy: -13.011
flat angles C4'-P-C4' energy: -14.125
flat angles P-C4'-P energy: -9.982
tors. eta vs tors. theta energy: -2.556
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 63
Temperature: 1.285714
Total energy: -177.562857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.562857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.430975 (E_RNA)
where:
Base-Base interactions energy: -118.717
where: short stacking energy: -37.085
Base-Backbone interact. energy: -1.236
local terms energy: -59.478248
where:
bonds (distance) C4'-P energy: -15.750
bonds (distance) P-C4' energy: -18.778
flat angles C4'-P-C4' energy: -13.071
flat angles P-C4'-P energy: -2.472
tors. eta vs tors. theta energy: -9.407
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: 8, replica: 6
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -210.219208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.219208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.292170 (E_RNA)
where:
Base-Base interactions energy: -151.477
where: short stacking energy: -58.754
Base-Backbone interact. energy: -0.171
local terms energy: -59.643649
where:
bonds (distance) C4'-P energy: -18.233
bonds (distance) P-C4' energy: -10.921
flat angles C4'-P-C4' energy: -9.283
flat angles P-C4'-P energy: -12.713
tors. eta vs tors. theta energy: -8.494
Dist. restrs. and SS energy: 1.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -349.010836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.010836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.115713 (E_RNA)
where:
Base-Base interactions energy: -257.312
where: short stacking energy: -96.939
Base-Backbone interact. energy: -0.428
local terms energy: -91.375822
where:
bonds (distance) C4'-P energy: -18.338
bonds (distance) P-C4' energy: -20.634
flat angles C4'-P-C4' energy: -21.013
flat angles P-C4'-P energy: -11.217
tors. eta vs tors. theta energy: -20.173
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: 2
=====================================
Write number: 64
Temperature: 0.964286
Total energy: -306.580787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.580787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.828279 (E_RNA)
where:
Base-Base interactions energy: -224.533
where: short stacking energy: -83.574
Base-Backbone interact. energy: 1.079
local terms energy: -83.374570
where:
bonds (distance) C4'-P energy: -20.075
bonds (distance) P-C4' energy: -16.376
flat angles C4'-P-C4' energy: -18.066
flat angles P-C4'-P energy: -13.597
tors. eta vs tors. theta energy: -15.262
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: 7
=====================================
Write number: 64
Temperature: 1.028571
Total energy: -289.972346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.972346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.025430 (E_RNA)
where:
Base-Base interactions energy: -203.740
where: short stacking energy: -77.783
Base-Backbone interact. energy: -0.156
local terms energy: -86.130087
where:
bonds (distance) C4'-P energy: -18.556
bonds (distance) P-C4' energy: -17.815
flat angles C4'-P-C4' energy: -17.912
flat angles P-C4'-P energy: -10.541
tors. eta vs tors. theta energy: -21.306
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: 3
=====================================
Write number: 64
Temperature: 1.092857
Total energy: -284.846660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.846660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.898041 (E_RNA)
where:
Base-Base interactions energy: -196.570
where: short stacking energy: -75.386
Base-Backbone interact. energy: -0.191
local terms energy: -88.137059
where:
bonds (distance) C4'-P energy: -19.061
bonds (distance) P-C4' energy: -19.001
flat angles C4'-P-C4' energy: -18.041
flat angles P-C4'-P energy: -11.290
tors. eta vs tors. theta energy: -20.744
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 64
Temperature: 1.157143
Total energy: -212.642519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.642519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.789494 (E_RNA)
where:
Base-Base interactions energy: -169.761
where: short stacking energy: -60.284
Base-Backbone interact. energy: -0.459
local terms energy: -42.569320
where:
bonds (distance) C4'-P energy: -19.292
bonds (distance) P-C4' energy: -18.626
flat angles C4'-P-C4' energy: 0.059
flat angles P-C4'-P energy: -0.521
tors. eta vs tors. theta energy: -4.189
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 64
Temperature: 1.221429
Total energy: -200.740714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.740714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.088365 (E_RNA)
where:
Base-Base interactions energy: -136.779
where: short stacking energy: -54.129
Base-Backbone interact. energy: -1.034
local terms energy: -66.274758
where:
bonds (distance) C4'-P energy: -12.281
bonds (distance) P-C4' energy: -20.135
flat angles C4'-P-C4' energy: -9.417
flat angles P-C4'-P energy: -9.605
tors. eta vs tors. theta energy: -14.836
Dist. restrs. and SS energy: 3.348 (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: 6
=====================================
Write number: 64
Temperature: 1.285714
Total energy: -202.969039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.969039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.577646 (E_RNA)
where:
Base-Base interactions energy: -147.005
where: short stacking energy: -54.653
Base-Backbone interact. energy: -0.267
local terms energy: -57.305050
where:
bonds (distance) C4'-P energy: -11.050
bonds (distance) P-C4' energy: -14.302
flat angles C4'-P-C4' energy: -16.315
flat angles P-C4'-P energy: -10.464
tors. eta vs tors. theta energy: -5.174
Dist. restrs. and SS energy: 1.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -171.944004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.944004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.688726 (E_RNA)
where:
Base-Base interactions energy: -123.396
where: short stacking energy: -45.753
Base-Backbone interact. energy: -0.257
local terms energy: -49.034948
where:
bonds (distance) C4'-P energy: -15.021
bonds (distance) P-C4' energy: -13.163
flat angles C4'-P-C4' energy: -10.723
flat angles P-C4'-P energy: -4.990
tors. eta vs tors. theta energy: -5.138
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: 65
Temperature: 0.900000
Total energy: -345.865557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.865557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.880573 (E_RNA)
where:
Base-Base interactions energy: -255.107
where: short stacking energy: -94.796
Base-Backbone interact. energy: -0.362
local terms energy: -90.411290
where:
bonds (distance) C4'-P energy: -19.567
bonds (distance) P-C4' energy: -16.019
flat angles C4'-P-C4' energy: -21.928
flat angles P-C4'-P energy: -11.952
tors. eta vs tors. theta energy: -20.945
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: 2
=====================================
Write number: 65
Temperature: 0.964286
Total energy: -296.891902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.891902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.958540 (E_RNA)
where:
Base-Base interactions energy: -211.720
where: short stacking energy: -76.534
Base-Backbone interact. energy: -0.233
local terms energy: -85.005814
where:
bonds (distance) C4'-P energy: -16.550
bonds (distance) P-C4' energy: -20.021
flat angles C4'-P-C4' energy: -17.656
flat angles P-C4'-P energy: -15.553
tors. eta vs tors. theta energy: -15.227
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: 7
=====================================
Write number: 65
Temperature: 1.028571
Total energy: -298.551293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.551293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.106862 (E_RNA)
where:
Base-Base interactions energy: -210.657
where: short stacking energy: -92.341
Base-Backbone interact. energy: -0.295
local terms energy: -88.154917
where:
bonds (distance) C4'-P energy: -14.387
bonds (distance) P-C4' energy: -18.250
flat angles C4'-P-C4' energy: -20.866
flat angles P-C4'-P energy: -12.977
tors. eta vs tors. theta energy: -21.675
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 65
Temperature: 1.092857
Total energy: -291.746231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.746231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.839396 (E_RNA)
where:
Base-Base interactions energy: -201.442
where: short stacking energy: -78.593
Base-Backbone interact. energy: -0.676
local terms energy: -89.720902
where:
bonds (distance) C4'-P energy: -17.598
bonds (distance) P-C4' energy: -17.897
flat angles C4'-P-C4' energy: -16.542
flat angles P-C4'-P energy: -13.476
tors. eta vs tors. theta energy: -24.208
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: 65
Temperature: 1.157143
Total energy: -239.699818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.699818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.841432 (E_RNA)
where:
Base-Base interactions energy: -170.123
where: short stacking energy: -64.120
Base-Backbone interact. energy: 0.096
local terms energy: -69.813930
where:
bonds (distance) C4'-P energy: -18.256
bonds (distance) P-C4' energy: -21.916
flat angles C4'-P-C4' energy: -13.405
flat angles P-C4'-P energy: -8.346
tors. eta vs tors. theta energy: -7.891
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 65
Temperature: 1.221429
Total energy: -223.712523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.712523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.025867 (E_RNA)
where:
Base-Base interactions energy: -162.499
where: short stacking energy: -49.988
Base-Backbone interact. energy: -1.063
local terms energy: -60.463404
where:
bonds (distance) C4'-P energy: -16.586
bonds (distance) P-C4' energy: -15.578
flat angles C4'-P-C4' energy: -13.348
flat angles P-C4'-P energy: -7.227
tors. eta vs tors. theta energy: -7.723
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 65
Temperature: 1.285714
Total energy: -188.930575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.930575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.791185 (E_RNA)
where:
Base-Base interactions energy: -129.738
where: short stacking energy: -46.705
Base-Backbone interact. energy: 0.236
local terms energy: -64.289244
where:
bonds (distance) C4'-P energy: -14.599
bonds (distance) P-C4' energy: -19.422
flat angles C4'-P-C4' energy: -14.519
flat angles P-C4'-P energy: -8.768
tors. eta vs tors. theta energy: -6.981
Dist. restrs. and SS energy: 4.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -170.675821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.675821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.475938 (E_RNA)
where:
Base-Base interactions energy: -124.694
where: short stacking energy: -48.272
Base-Backbone interact. energy: -0.760
local terms energy: -48.022636
where:
bonds (distance) C4'-P energy: -14.719
bonds (distance) P-C4' energy: -15.436
flat angles C4'-P-C4' energy: -12.906
flat angles P-C4'-P energy: -1.074
tors. eta vs tors. theta energy: -3.888
Dist. restrs. and SS energy: 2.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -347.256606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.256606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.310934 (E_RNA)
where:
Base-Base interactions energy: -251.338
where: short stacking energy: -98.689
Base-Backbone interact. energy: -0.708
local terms energy: -95.264661
where:
bonds (distance) C4'-P energy: -22.290
bonds (distance) P-C4' energy: -14.455
flat angles C4'-P-C4' energy: -21.932
flat angles P-C4'-P energy: -12.531
tors. eta vs tors. theta energy: -24.056
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: 2
=====================================
Write number: 66
Temperature: 0.964286
Total energy: -295.767257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.767257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.784821 (E_RNA)
where:
Base-Base interactions energy: -214.072
where: short stacking energy: -82.107
Base-Backbone interact. energy: -1.698
local terms energy: -80.014725
where:
bonds (distance) C4'-P energy: -19.144
bonds (distance) P-C4' energy: -18.021
flat angles C4'-P-C4' energy: -10.400
flat angles P-C4'-P energy: -11.844
tors. eta vs tors. theta energy: -20.605
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 66
Temperature: 1.028571
Total energy: -286.104951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.104951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.409051 (E_RNA)
where:
Base-Base interactions energy: -200.099
where: short stacking energy: -80.172
Base-Backbone interact. energy: -0.508
local terms energy: -85.802352
where:
bonds (distance) C4'-P energy: -18.379
bonds (distance) P-C4' energy: -18.062
flat angles C4'-P-C4' energy: -18.692
flat angles P-C4'-P energy: -11.670
tors. eta vs tors. theta energy: -18.999
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 66
Temperature: 1.092857
Total energy: -277.093127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.093127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.439089 (E_RNA)
where:
Base-Base interactions energy: -195.742
where: short stacking energy: -72.580
Base-Backbone interact. energy: -0.228
local terms energy: -81.469264
where:
bonds (distance) C4'-P energy: -16.326
bonds (distance) P-C4' energy: -17.458
flat angles C4'-P-C4' energy: -19.686
flat angles P-C4'-P energy: -13.451
tors. eta vs tors. theta energy: -14.548
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: 5, replica: 4
=====================================
Write number: 66
Temperature: 1.157143
Total energy: -235.133954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.133954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.268261 (E_RNA)
where:
Base-Base interactions energy: -165.869
where: short stacking energy: -61.433
Base-Backbone interact. energy: -0.677
local terms energy: -68.722998
where:
bonds (distance) C4'-P energy: -17.943
bonds (distance) P-C4' energy: -18.464
flat angles C4'-P-C4' energy: -10.139
flat angles P-C4'-P energy: -10.701
tors. eta vs tors. theta energy: -11.476
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: 66
Temperature: 1.221429
Total energy: -236.744297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.744297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.935056 (E_RNA)
where:
Base-Base interactions energy: -162.151
where: short stacking energy: -62.454
Base-Backbone interact. energy: -0.070
local terms energy: -74.713811
where:
bonds (distance) C4'-P energy: -19.289
bonds (distance) P-C4' energy: -21.108
flat angles C4'-P-C4' energy: -17.284
flat angles P-C4'-P energy: -10.793
tors. eta vs tors. theta energy: -6.239
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: 7, replica: 5
=====================================
Write number: 66
Temperature: 1.285714
Total energy: -195.792702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.792702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.983507 (E_RNA)
where:
Base-Base interactions energy: -130.460
where: short stacking energy: -53.752
Base-Backbone interact. energy: -0.528
local terms energy: -67.995446
where:
bonds (distance) C4'-P energy: -17.001
bonds (distance) P-C4' energy: -18.487
flat angles C4'-P-C4' energy: -22.071
flat angles P-C4'-P energy: -3.882
tors. eta vs tors. theta energy: -6.554
Dist. restrs. and SS energy: 3.191 (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: 1
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -180.973454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.973454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.519440 (E_RNA)
where:
Base-Base interactions energy: -121.364
where: short stacking energy: -43.072
Base-Backbone interact. energy: 1.576
local terms energy: -64.732237
where:
bonds (distance) C4'-P energy: -21.401
bonds (distance) P-C4' energy: -14.071
flat angles C4'-P-C4' energy: -13.507
flat angles P-C4'-P energy: -4.222
tors. eta vs tors. theta energy: -11.531
Dist. restrs. and SS energy: 3.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -353.005374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.005374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.005374 (E_RNA)
where:
Base-Base interactions energy: -254.113
where: short stacking energy: -95.550
Base-Backbone interact. energy: 0.412
local terms energy: -99.304048
where:
bonds (distance) C4'-P energy: -17.988
bonds (distance) P-C4' energy: -21.961
flat angles C4'-P-C4' energy: -20.549
flat angles P-C4'-P energy: -14.778
tors. eta vs tors. theta energy: -24.027
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 67
Temperature: 0.964286
Total energy: -302.479493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.479493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.522005 (E_RNA)
where:
Base-Base interactions energy: -221.992
where: short stacking energy: -85.584
Base-Backbone interact. energy: 0.524
local terms energy: -81.053868
where:
bonds (distance) C4'-P energy: -18.335
bonds (distance) P-C4' energy: -18.875
flat angles C4'-P-C4' energy: -13.002
flat angles P-C4'-P energy: -10.815
tors. eta vs tors. theta energy: -20.027
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: 7
=====================================
Write number: 67
Temperature: 1.028571
Total energy: -300.807688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.807688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.176883 (E_RNA)
where:
Base-Base interactions energy: -215.934
where: short stacking energy: -80.929
Base-Backbone interact. energy: -1.151
local terms energy: -84.091888
where:
bonds (distance) C4'-P energy: -21.741
bonds (distance) P-C4' energy: -17.900
flat angles C4'-P-C4' energy: -18.183
flat angles P-C4'-P energy: -10.591
tors. eta vs tors. theta energy: -15.677
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: 3
=====================================
Write number: 67
Temperature: 1.092857
Total energy: -284.371717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.371717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.005562 (E_RNA)
where:
Base-Base interactions energy: -202.671
where: short stacking energy: -77.179
Base-Backbone interact. energy: -0.543
local terms energy: -81.791422
where:
bonds (distance) C4'-P energy: -12.376
bonds (distance) P-C4' energy: -17.826
flat angles C4'-P-C4' energy: -19.528
flat angles P-C4'-P energy: -12.976
tors. eta vs tors. theta energy: -19.084
Dist. restrs. and SS energy: 0.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 67
Temperature: 1.157143
Total energy: -252.392138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.392138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.444083 (E_RNA)
where:
Base-Base interactions energy: -178.819
where: short stacking energy: -64.820
Base-Backbone interact. energy: -2.191
local terms energy: -71.434630
where:
bonds (distance) C4'-P energy: -18.500
bonds (distance) P-C4' energy: -17.392
flat angles C4'-P-C4' energy: -9.079
flat angles P-C4'-P energy: -15.830
tors. eta vs tors. theta energy: -10.633
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: 5
=====================================
Write number: 67
Temperature: 1.221429
Total energy: -200.234078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.234078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.189813 (E_RNA)
where:
Base-Base interactions energy: -135.286
where: short stacking energy: -58.070
Base-Backbone interact. energy: 0.513
local terms energy: -67.416368
where:
bonds (distance) C4'-P energy: -16.366
bonds (distance) P-C4' energy: -17.346
flat angles C4'-P-C4' energy: -17.509
flat angles P-C4'-P energy: -6.540
tors. eta vs tors. theta energy: -9.655
Dist. restrs. and SS energy: 1.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 67
Temperature: 1.285714
Total energy: -232.396310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.396310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.453127 (E_RNA)
where:
Base-Base interactions energy: -161.609
where: short stacking energy: -53.573
Base-Backbone interact. energy: -0.761
local terms energy: -70.083252
where:
bonds (distance) C4'-P energy: -14.821
bonds (distance) P-C4' energy: -20.745
flat angles C4'-P-C4' energy: -21.313
flat angles P-C4'-P energy: -10.439
tors. eta vs tors. theta energy: -2.766
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: 67
Temperature: 1.350000
Total energy: -202.922934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.922934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.672827 (E_RNA)
where:
Base-Base interactions energy: -140.912
where: short stacking energy: -65.420
Base-Backbone interact. energy: -0.180
local terms energy: -63.580197
where:
bonds (distance) C4'-P energy: -12.702
bonds (distance) P-C4' energy: -15.991
flat angles C4'-P-C4' energy: -17.310
flat angles P-C4'-P energy: -5.502
tors. eta vs tors. theta energy: -12.075
Dist. restrs. and SS energy: 1.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -341.737334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.737334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.797128 (E_RNA)
where:
Base-Base interactions energy: -251.307
where: short stacking energy: -98.827
Base-Backbone interact. energy: -0.778
local terms energy: -89.711295
where:
bonds (distance) C4'-P energy: -13.189
bonds (distance) P-C4' energy: -21.112
flat angles C4'-P-C4' energy: -22.053
flat angles P-C4'-P energy: -11.613
tors. eta vs tors. theta energy: -21.744
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: 2
=====================================
Write number: 68
Temperature: 0.964286
Total energy: -303.269949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.269949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.269949 (E_RNA)
where:
Base-Base interactions energy: -225.554
where: short stacking energy: -84.439
Base-Backbone interact. energy: -1.765
local terms energy: -75.950421
where:
bonds (distance) C4'-P energy: -18.772
bonds (distance) P-C4' energy: -14.794
flat angles C4'-P-C4' energy: -16.160
flat angles P-C4'-P energy: -7.648
tors. eta vs tors. theta energy: -18.576
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: 68
Temperature: 1.028571
Total energy: -292.041517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.041517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.186500 (E_RNA)
where:
Base-Base interactions energy: -204.805
where: short stacking energy: -76.361
Base-Backbone interact. energy: -0.789
local terms energy: -86.592625
where:
bonds (distance) C4'-P energy: -17.117
bonds (distance) P-C4' energy: -20.637
flat angles C4'-P-C4' energy: -16.704
flat angles P-C4'-P energy: -17.009
tors. eta vs tors. theta energy: -15.125
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: 68
Temperature: 1.092857
Total energy: -257.039541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.039541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.231449 (E_RNA)
where:
Base-Base interactions energy: -178.296
where: short stacking energy: -68.979
Base-Backbone interact. energy: 0.590
local terms energy: -79.524594
where:
bonds (distance) C4'-P energy: -21.035
bonds (distance) P-C4' energy: -15.380
flat angles C4'-P-C4' energy: -19.268
flat angles P-C4'-P energy: -8.422
tors. eta vs tors. theta energy: -15.420
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: 68
Temperature: 1.157143
Total energy: -231.891769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.891769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.190469 (E_RNA)
where:
Base-Base interactions energy: -172.283
where: short stacking energy: -64.020
Base-Backbone interact. energy: -0.874
local terms energy: -59.034105
where:
bonds (distance) C4'-P energy: -8.893
bonds (distance) P-C4' energy: -17.498
flat angles C4'-P-C4' energy: -11.912
flat angles P-C4'-P energy: -10.381
tors. eta vs tors. theta energy: -10.349
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: 5
=====================================
Write number: 68
Temperature: 1.221429
Total energy: -206.736448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.736448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.517121 (E_RNA)
where:
Base-Base interactions energy: -144.001
where: short stacking energy: -59.883
Base-Backbone interact. energy: 2.082
local terms energy: -71.597396
where:
bonds (distance) C4'-P energy: -18.432
bonds (distance) P-C4' energy: -14.832
flat angles C4'-P-C4' energy: -15.911
flat angles P-C4'-P energy: -11.497
tors. eta vs tors. theta energy: -10.925
Dist. restrs. and SS energy: 6.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 68
Temperature: 1.285714
Total energy: -225.598952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.598952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.053659 (E_RNA)
where:
Base-Base interactions energy: -154.388
where: short stacking energy: -56.603
Base-Backbone interact. energy: -0.394
local terms energy: -71.271639
where:
bonds (distance) C4'-P energy: -15.584
bonds (distance) P-C4' energy: -18.444
flat angles C4'-P-C4' energy: -16.511
flat angles P-C4'-P energy: -11.445
tors. eta vs tors. theta energy: -9.286
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: 8, replica: 1
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -176.646454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.646454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.541512 (E_RNA)
where:
Base-Base interactions energy: -123.571
where: short stacking energy: -37.802
Base-Backbone interact. energy: 1.344
local terms energy: -57.314551
where:
bonds (distance) C4'-P energy: -16.623
bonds (distance) P-C4' energy: -17.146
flat angles C4'-P-C4' energy: -8.457
flat angles P-C4'-P energy: -7.279
tors. eta vs tors. theta energy: -7.809
Dist. restrs. and SS energy: 2.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -333.425350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.425350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.436801 (E_RNA)
where:
Base-Base interactions energy: -234.891
where: short stacking energy: -89.436
Base-Backbone interact. energy: -0.357
local terms energy: -98.188905
where:
bonds (distance) C4'-P energy: -18.175
bonds (distance) P-C4' energy: -18.470
flat angles C4'-P-C4' energy: -21.122
flat angles P-C4'-P energy: -15.385
tors. eta vs tors. theta energy: -25.036
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: 69
Temperature: 0.964286
Total energy: -302.940714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.940714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.030447 (E_RNA)
where:
Base-Base interactions energy: -210.164
where: short stacking energy: -79.365
Base-Backbone interact. energy: 0.086
local terms energy: -92.951899
where:
bonds (distance) C4'-P energy: -22.809
bonds (distance) P-C4' energy: -18.531
flat angles C4'-P-C4' energy: -22.243
flat angles P-C4'-P energy: -9.721
tors. eta vs tors. theta energy: -19.648
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: 69
Temperature: 1.028571
Total energy: -298.156272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.156272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.238380 (E_RNA)
where:
Base-Base interactions energy: -207.335
where: short stacking energy: -79.524
Base-Backbone interact. energy: -0.322
local terms energy: -90.581454
where:
bonds (distance) C4'-P energy: -15.396
bonds (distance) P-C4' energy: -23.430
flat angles C4'-P-C4' energy: -23.320
flat angles P-C4'-P energy: -8.819
tors. eta vs tors. theta energy: -19.616
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: 3
=====================================
Write number: 69
Temperature: 1.092857
Total energy: -272.269284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.269284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.671628 (E_RNA)
where:
Base-Base interactions energy: -191.468
where: short stacking energy: -77.909
Base-Backbone interact. energy: -0.138
local terms energy: -81.065283
where:
bonds (distance) C4'-P energy: -17.277
bonds (distance) P-C4' energy: -17.565
flat angles C4'-P-C4' energy: -13.664
flat angles P-C4'-P energy: -9.286
tors. eta vs tors. theta energy: -23.273
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 69
Temperature: 1.157143
Total energy: -226.704700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.704700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.311293 (E_RNA)
where:
Base-Base interactions energy: -152.674
where: short stacking energy: -50.830
Base-Backbone interact. energy: 1.298
local terms energy: -76.936188
where:
bonds (distance) C4'-P energy: -17.299
bonds (distance) P-C4' energy: -20.272
flat angles C4'-P-C4' energy: -19.993
flat angles P-C4'-P energy: -13.827
tors. eta vs tors. theta energy: -5.546
Dist. restrs. and SS energy: 1.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 69
Temperature: 1.221429
Total energy: -242.236592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.236592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.459565 (E_RNA)
where:
Base-Base interactions energy: -171.288
where: short stacking energy: -63.846
Base-Backbone interact. energy: -1.484
local terms energy: -69.686892
where:
bonds (distance) C4'-P energy: -15.381
bonds (distance) P-C4' energy: -22.380
flat angles C4'-P-C4' energy: -16.953
flat angles P-C4'-P energy: -6.011
tors. eta vs tors. theta energy: -8.962
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: 5
=====================================
Write number: 69
Temperature: 1.285714
Total energy: -202.548134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.548134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.715471 (E_RNA)
where:
Base-Base interactions energy: -134.149
where: short stacking energy: -48.606
Base-Backbone interact. energy: -0.823
local terms energy: -70.743719
where:
bonds (distance) C4'-P energy: -15.678
bonds (distance) P-C4' energy: -19.951
flat angles C4'-P-C4' energy: -12.361
flat angles P-C4'-P energy: -10.648
tors. eta vs tors. theta energy: -12.105
Dist. restrs. and SS energy: 3.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -180.794590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.794590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.357777 (E_RNA)
where:
Base-Base interactions energy: -127.509
where: short stacking energy: -46.047
Base-Backbone interact. energy: -0.299
local terms energy: -56.549834
where:
bonds (distance) C4'-P energy: -13.642
bonds (distance) P-C4' energy: -14.545
flat angles C4'-P-C4' energy: -12.433
flat angles P-C4'-P energy: -7.743
tors. eta vs tors. theta energy: -8.186
Dist. restrs. and SS energy: 3.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -334.162095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.162095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.220767 (E_RNA)
where:
Base-Base interactions energy: -246.230
where: short stacking energy: -92.130
Base-Backbone interact. energy: 1.213
local terms energy: -89.203131
where:
bonds (distance) C4'-P energy: -12.784
bonds (distance) P-C4' energy: -17.496
flat angles C4'-P-C4' energy: -15.851
flat angles P-C4'-P energy: -19.306
tors. eta vs tors. theta energy: -23.767
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: 7
=====================================
Write number: 70
Temperature: 0.964286
Total energy: -304.772730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.772730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.920827 (E_RNA)
where:
Base-Base interactions energy: -215.301
where: short stacking energy: -89.168
Base-Backbone interact. energy: -1.439
local terms energy: -88.181417
where:
bonds (distance) C4'-P energy: -15.548
bonds (distance) P-C4' energy: -18.214
flat angles C4'-P-C4' energy: -18.982
flat angles P-C4'-P energy: -13.137
tors. eta vs tors. theta energy: -22.300
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: 3
=====================================
Write number: 70
Temperature: 1.028571
Total energy: -298.994261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.994261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.994907 (E_RNA)
where:
Base-Base interactions energy: -204.379
where: short stacking energy: -81.414
Base-Backbone interact. energy: 1.318
local terms energy: -95.933754
where:
bonds (distance) C4'-P energy: -19.463
bonds (distance) P-C4' energy: -20.505
flat angles C4'-P-C4' energy: -19.961
flat angles P-C4'-P energy: -14.406
tors. eta vs tors. theta energy: -21.599
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 70
Temperature: 1.092857
Total energy: -261.967598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.967598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.418561 (E_RNA)
where:
Base-Base interactions energy: -180.625
where: short stacking energy: -64.876
Base-Backbone interact. energy: -1.263
local terms energy: -80.531396
where:
bonds (distance) C4'-P energy: -17.377
bonds (distance) P-C4' energy: -17.857
flat angles C4'-P-C4' energy: -18.757
flat angles P-C4'-P energy: -12.416
tors. eta vs tors. theta energy: -14.125
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: 5, replica: 6
=====================================
Write number: 70
Temperature: 1.157143
Total energy: -248.403700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.403700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.440768 (E_RNA)
where:
Base-Base interactions energy: -178.685
where: short stacking energy: -67.072
Base-Backbone interact. energy: -0.372
local terms energy: -69.384511
where:
bonds (distance) C4'-P energy: -13.428
bonds (distance) P-C4' energy: -17.366
flat angles C4'-P-C4' energy: -12.610
flat angles P-C4'-P energy: -13.953
tors. eta vs tors. theta energy: -12.027
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: 6, replica: 4
=====================================
Write number: 70
Temperature: 1.221429
Total energy: -238.773736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.773736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.996953 (E_RNA)
where:
Base-Base interactions energy: -171.653
where: short stacking energy: -60.450
Base-Backbone interact. energy: -0.958
local terms energy: -67.385882
where:
bonds (distance) C4'-P energy: -16.483
bonds (distance) P-C4' energy: -15.354
flat angles C4'-P-C4' energy: -15.934
flat angles P-C4'-P energy: -6.982
tors. eta vs tors. theta energy: -12.633
Dist. restrs. and SS energy: 1.223 (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: 5
=====================================
Write number: 70
Temperature: 1.285714
Total energy: -185.965117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.965117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.460703 (E_RNA)
where:
Base-Base interactions energy: -133.690
where: short stacking energy: -52.413
Base-Backbone interact. energy: -0.052
local terms energy: -59.718794
where:
bonds (distance) C4'-P energy: -13.455
bonds (distance) P-C4' energy: -13.764
flat angles C4'-P-C4' energy: -13.531
flat angles P-C4'-P energy: -12.618
tors. eta vs tors. theta energy: -6.350
Dist. restrs. and SS energy: 7.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -182.139118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.139118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.452534 (E_RNA)
where:
Base-Base interactions energy: -128.855
where: short stacking energy: -48.029
Base-Backbone interact. energy: -0.181
local terms energy: -55.416617
where:
bonds (distance) C4'-P energy: -13.033
bonds (distance) P-C4' energy: -15.212
flat angles C4'-P-C4' energy: -8.561
flat angles P-C4'-P energy: -8.600
tors. eta vs tors. theta energy: -10.009
Dist. restrs. and SS energy: 2.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -329.288383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.288383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.424653 (E_RNA)
where:
Base-Base interactions energy: -232.018
where: short stacking energy: -93.281
Base-Backbone interact. energy: -1.197
local terms energy: -96.209677
where:
bonds (distance) C4'-P energy: -16.594
bonds (distance) P-C4' energy: -17.159
flat angles C4'-P-C4' energy: -21.157
flat angles P-C4'-P energy: -17.227
tors. eta vs tors. theta energy: -24.073
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 71
Temperature: 0.964286
Total energy: -302.497125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.497125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.623082 (E_RNA)
where:
Base-Base interactions energy: -206.240
where: short stacking energy: -79.940
Base-Backbone interact. energy: -0.805
local terms energy: -95.577396
where:
bonds (distance) C4'-P energy: -23.201
bonds (distance) P-C4' energy: -16.979
flat angles C4'-P-C4' energy: -20.631
flat angles P-C4'-P energy: -11.373
tors. eta vs tors. theta energy: -23.393
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: 71
Temperature: 1.028571
Total energy: -299.506514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.506514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.668267 (E_RNA)
where:
Base-Base interactions energy: -209.312
where: short stacking energy: -93.065
Base-Backbone interact. energy: -0.146
local terms energy: -90.209868
where:
bonds (distance) C4'-P energy: -19.779
bonds (distance) P-C4' energy: -18.778
flat angles C4'-P-C4' energy: -18.938
flat angles P-C4'-P energy: -12.427
tors. eta vs tors. theta energy: -20.287
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: 71
Temperature: 1.092857
Total energy: -278.688231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.688231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.614742 (E_RNA)
where:
Base-Base interactions energy: -207.027
where: short stacking energy: -64.617
Base-Backbone interact. energy: -1.612
local terms energy: -72.975707
where:
bonds (distance) C4'-P energy: -13.914
bonds (distance) P-C4' energy: -18.355
flat angles C4'-P-C4' energy: -18.288
flat angles P-C4'-P energy: -9.864
tors. eta vs tors. theta energy: -12.554
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: 6
=====================================
Write number: 71
Temperature: 1.157143
Total energy: -219.419448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.419448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.319688 (E_RNA)
where:
Base-Base interactions energy: -149.124
where: short stacking energy: -55.715
Base-Backbone interact. energy: -0.473
local terms energy: -70.721884
where:
bonds (distance) C4'-P energy: -20.883
bonds (distance) P-C4' energy: -19.005
flat angles C4'-P-C4' energy: -15.144
flat angles P-C4'-P energy: -11.055
tors. eta vs tors. theta energy: -4.635
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: 4
=====================================
Write number: 71
Temperature: 1.221429
Total energy: -240.904483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.904483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.934650 (E_RNA)
where:
Base-Base interactions energy: -168.127
where: short stacking energy: -72.631
Base-Backbone interact. energy: 1.298
local terms energy: -76.105616
where:
bonds (distance) C4'-P energy: -13.978
bonds (distance) P-C4' energy: -17.248
flat angles C4'-P-C4' energy: -16.584
flat angles P-C4'-P energy: -14.408
tors. eta vs tors. theta energy: -13.887
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: 7, replica: 5
=====================================
Write number: 71
Temperature: 1.285714
Total energy: -195.145867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.145867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.408756 (E_RNA)
where:
Base-Base interactions energy: -131.124
where: short stacking energy: -45.406
Base-Backbone interact. energy: -0.498
local terms energy: -66.786831
where:
bonds (distance) C4'-P energy: -13.512
bonds (distance) P-C4' energy: -20.091
flat angles C4'-P-C4' energy: -16.397
flat angles P-C4'-P energy: -10.176
tors. eta vs tors. theta energy: -6.610
Dist. restrs. and SS energy: 3.263 (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: 1
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -208.682128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.682128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.422459 (E_RNA)
where:
Base-Base interactions energy: -151.442
where: short stacking energy: -51.852
Base-Backbone interact. energy: -0.626
local terms energy: -59.354387
where:
bonds (distance) C4'-P energy: -16.921
bonds (distance) P-C4' energy: -11.250
flat angles C4'-P-C4' energy: -13.060
flat angles P-C4'-P energy: -10.585
tors. eta vs tors. theta energy: -7.537
Dist. restrs. and SS energy: 2.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -316.958402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.958402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.983078 (E_RNA)
where:
Base-Base interactions energy: -227.619
where: short stacking energy: -86.957
Base-Backbone interact. energy: -1.183
local terms energy: -88.181546
where:
bonds (distance) C4'-P energy: -15.403
bonds (distance) P-C4' energy: -16.300
flat angles C4'-P-C4' energy: -20.892
flat angles P-C4'-P energy: -14.793
tors. eta vs tors. theta energy: -20.793
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: 72
Temperature: 0.964286
Total energy: -320.749528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.749528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.830093 (E_RNA)
where:
Base-Base interactions energy: -226.742
where: short stacking energy: -89.323
Base-Backbone interact. energy: -0.557
local terms energy: -93.531288
where:
bonds (distance) C4'-P energy: -21.459
bonds (distance) P-C4' energy: -20.122
flat angles C4'-P-C4' energy: -18.417
flat angles P-C4'-P energy: -11.032
tors. eta vs tors. theta energy: -22.502
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: 3
=====================================
Write number: 72
Temperature: 1.028571
Total energy: -277.959834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.959834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.959834 (E_RNA)
where:
Base-Base interactions energy: -200.350
where: short stacking energy: -81.854
Base-Backbone interact. energy: -0.378
local terms energy: -77.231197
where:
bonds (distance) C4'-P energy: -11.013
bonds (distance) P-C4' energy: -17.840
flat angles C4'-P-C4' energy: -14.492
flat angles P-C4'-P energy: -15.244
tors. eta vs tors. theta energy: -18.642
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: 72
Temperature: 1.092857
Total energy: -284.424680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.424680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.484730 (E_RNA)
where:
Base-Base interactions energy: -203.149
where: short stacking energy: -74.102
Base-Backbone interact. energy: -1.578
local terms energy: -79.756977
where:
bonds (distance) C4'-P energy: -10.122
bonds (distance) P-C4' energy: -24.125
flat angles C4'-P-C4' energy: -17.966
flat angles P-C4'-P energy: -12.121
tors. eta vs tors. theta energy: -15.423
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: 72
Temperature: 1.157143
Total energy: -255.124928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.124928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.836078 (E_RNA)
where:
Base-Base interactions energy: -183.035
where: short stacking energy: -72.425
Base-Backbone interact. energy: -0.662
local terms energy: -72.138786
where:
bonds (distance) C4'-P energy: -13.471
bonds (distance) P-C4' energy: -12.464
flat angles C4'-P-C4' energy: -19.758
flat angles P-C4'-P energy: -13.501
tors. eta vs tors. theta energy: -12.944
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 72
Temperature: 1.221429
Total energy: -217.013004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.013004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.778209 (E_RNA)
where:
Base-Base interactions energy: -143.792
where: short stacking energy: -56.148
Base-Backbone interact. energy: -0.439
local terms energy: -74.546376
where:
bonds (distance) C4'-P energy: -19.049
bonds (distance) P-C4' energy: -20.575
flat angles C4'-P-C4' energy: -10.708
flat angles P-C4'-P energy: -13.602
tors. eta vs tors. theta energy: -10.612
Dist. restrs. and SS energy: 1.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 72
Temperature: 1.285714
Total energy: -206.592525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.592525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.643545 (E_RNA)
where:
Base-Base interactions energy: -144.237
where: short stacking energy: -55.542
Base-Backbone interact. energy: -0.298
local terms energy: -64.108465
where:
bonds (distance) C4'-P energy: -16.871
bonds (distance) P-C4' energy: -14.249
flat angles C4'-P-C4' energy: -18.673
flat angles P-C4'-P energy: -4.727
tors. eta vs tors. theta energy: -9.588
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: 8, replica: 5
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -181.399315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.399315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.193658 (E_RNA)
where:
Base-Base interactions energy: -126.388
where: short stacking energy: -44.782
Base-Backbone interact. energy: 0.079
local terms energy: -67.884862
where:
bonds (distance) C4'-P energy: -13.854
bonds (distance) P-C4' energy: -19.280
flat angles C4'-P-C4' energy: -12.419
flat angles P-C4'-P energy: -8.302
tors. eta vs tors. theta energy: -14.030
Dist. restrs. and SS energy: 12.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -325.624630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.624630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.832640 (E_RNA)
where:
Base-Base interactions energy: -231.703
where: short stacking energy: -89.792
Base-Backbone interact. energy: -0.345
local terms energy: -93.785005
where:
bonds (distance) C4'-P energy: -23.354
bonds (distance) P-C4' energy: -19.348
flat angles C4'-P-C4' energy: -21.752
flat angles P-C4'-P energy: -6.163
tors. eta vs tors. theta energy: -23.167
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: 2, replica: 8
=====================================
Write number: 73
Temperature: 0.964286
Total energy: -319.410229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.410229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.478979 (E_RNA)
where:
Base-Base interactions energy: -229.307
where: short stacking energy: -91.681
Base-Backbone interact. energy: -0.234
local terms energy: -89.937938
where:
bonds (distance) C4'-P energy: -18.039
bonds (distance) P-C4' energy: -20.631
flat angles C4'-P-C4' energy: -17.567
flat angles P-C4'-P energy: -14.010
tors. eta vs tors. theta energy: -19.692
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: 3
=====================================
Write number: 73
Temperature: 1.028571
Total energy: -300.914806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.914806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.956184 (E_RNA)
where:
Base-Base interactions energy: -217.733
where: short stacking energy: -91.090
Base-Backbone interact. energy: 0.131
local terms energy: -83.354981
where:
bonds (distance) C4'-P energy: -11.573
bonds (distance) P-C4' energy: -20.443
flat angles C4'-P-C4' energy: -14.718
flat angles P-C4'-P energy: -14.298
tors. eta vs tors. theta energy: -22.323
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: 73
Temperature: 1.092857
Total energy: -292.693840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.693840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.762739 (E_RNA)
where:
Base-Base interactions energy: -199.931
where: short stacking energy: -71.058
Base-Backbone interact. energy: -1.434
local terms energy: -91.397712
where:
bonds (distance) C4'-P energy: -19.810
bonds (distance) P-C4' energy: -19.850
flat angles C4'-P-C4' energy: -16.491
flat angles P-C4'-P energy: -15.556
tors. eta vs tors. theta energy: -19.691
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: 4
=====================================
Write number: 73
Temperature: 1.157143
Total energy: -243.148290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.148290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.372895 (E_RNA)
where:
Base-Base interactions energy: -172.651
where: short stacking energy: -65.559
Base-Backbone interact. energy: -0.441
local terms energy: -71.280944
where:
bonds (distance) C4'-P energy: -17.307
bonds (distance) P-C4' energy: -17.769
flat angles C4'-P-C4' energy: -15.779
flat angles P-C4'-P energy: -8.864
tors. eta vs tors. theta energy: -11.563
Dist. restrs. and SS energy: 1.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 73
Temperature: 1.221429
Total energy: -226.491800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.491800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.283380 (E_RNA)
where:
Base-Base interactions energy: -157.500
where: short stacking energy: -54.717
Base-Backbone interact. energy: 0.495
local terms energy: -70.278097
where:
bonds (distance) C4'-P energy: -20.228
bonds (distance) P-C4' energy: -17.747
flat angles C4'-P-C4' energy: -16.800
flat angles P-C4'-P energy: -5.990
tors. eta vs tors. theta energy: -9.513
Dist. restrs. and SS energy: 0.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 73
Temperature: 1.285714
Total energy: -236.747511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.747511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.793428 (E_RNA)
where:
Base-Base interactions energy: -181.332
where: short stacking energy: -68.873
Base-Backbone interact. energy: -1.369
local terms energy: -54.092018
where:
bonds (distance) C4'-P energy: -4.448
bonds (distance) P-C4' energy: -9.450
flat angles C4'-P-C4' energy: -18.373
flat angles P-C4'-P energy: -9.067
tors. eta vs tors. theta energy: -12.754
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: 5
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -179.437121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.437121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.841947 (E_RNA)
where:
Base-Base interactions energy: -121.551
where: short stacking energy: -43.502
Base-Backbone interact. energy: 0.289
local terms energy: -65.580368
where:
bonds (distance) C4'-P energy: -19.863
bonds (distance) P-C4' energy: -11.296
flat angles C4'-P-C4' energy: -17.106
flat angles P-C4'-P energy: -9.753
tors. eta vs tors. theta energy: -7.562
Dist. restrs. and SS energy: 7.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -315.388794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.388794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.622991 (E_RNA)
where:
Base-Base interactions energy: -223.141
where: short stacking energy: -80.743
Base-Backbone interact. energy: -0.367
local terms energy: -92.115137
where:
bonds (distance) C4'-P energy: -17.709
bonds (distance) P-C4' energy: -19.200
flat angles C4'-P-C4' energy: -18.183
flat angles P-C4'-P energy: -14.836
tors. eta vs tors. theta energy: -22.188
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: 7
=====================================
Write number: 74
Temperature: 0.964286
Total energy: -308.532770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.532770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.812470 (E_RNA)
where:
Base-Base interactions energy: -220.304
where: short stacking energy: -86.933
Base-Backbone interact. energy: 0.017
local terms energy: -88.525259
where:
bonds (distance) C4'-P energy: -18.564
bonds (distance) P-C4' energy: -21.756
flat angles C4'-P-C4' energy: -20.937
flat angles P-C4'-P energy: -9.574
tors. eta vs tors. theta energy: -17.695
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 74
Temperature: 1.028571
Total energy: -298.584162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.584162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.851385 (E_RNA)
where:
Base-Base interactions energy: -217.499
where: short stacking energy: -74.038
Base-Backbone interact. energy: -1.120
local terms energy: -80.232269
where:
bonds (distance) C4'-P energy: -14.097
bonds (distance) P-C4' energy: -18.265
flat angles C4'-P-C4' energy: -13.482
flat angles P-C4'-P energy: -15.672
tors. eta vs tors. theta energy: -18.717
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: 3
=====================================
Write number: 74
Temperature: 1.092857
Total energy: -293.887155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.887155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.943141 (E_RNA)
where:
Base-Base interactions energy: -203.604
where: short stacking energy: -85.528
Base-Backbone interact. energy: -0.954
local terms energy: -89.384552
where:
bonds (distance) C4'-P energy: -14.759
bonds (distance) P-C4' energy: -19.341
flat angles C4'-P-C4' energy: -18.351
flat angles P-C4'-P energy: -15.279
tors. eta vs tors. theta energy: -21.654
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: 1
=====================================
Write number: 74
Temperature: 1.157143
Total energy: -245.337661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.337661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.366781 (E_RNA)
where:
Base-Base interactions energy: -176.914
where: short stacking energy: -62.374
Base-Backbone interact. energy: -0.326
local terms energy: -70.127198
where:
bonds (distance) C4'-P energy: -17.663
bonds (distance) P-C4' energy: -12.269
flat angles C4'-P-C4' energy: -15.936
flat angles P-C4'-P energy: -12.821
tors. eta vs tors. theta energy: -11.438
Dist. restrs. and SS energy: 2.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 74
Temperature: 1.221429
Total energy: -226.215958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.215958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.359121 (E_RNA)
where:
Base-Base interactions energy: -175.244
where: short stacking energy: -64.698
Base-Backbone interact. energy: 2.155
local terms energy: -54.269841
where:
bonds (distance) C4'-P energy: -12.803
bonds (distance) P-C4' energy: -12.948
flat angles C4'-P-C4' energy: -12.605
flat angles P-C4'-P energy: -4.781
tors. eta vs tors. theta energy: -11.133
Dist. restrs. and SS energy: 1.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 74
Temperature: 1.285714
Total energy: -251.684267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.684267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.139396 (E_RNA)
where:
Base-Base interactions energy: -170.676
where: short stacking energy: -72.670
Base-Backbone interact. energy: -0.534
local terms energy: -83.929258
where:
bonds (distance) C4'-P energy: -15.845
bonds (distance) P-C4' energy: -21.219
flat angles C4'-P-C4' energy: -20.708
flat angles P-C4'-P energy: -10.551
tors. eta vs tors. theta energy: -15.606
Dist. restrs. and SS energy: 3.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -170.911818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.911818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.104882 (E_RNA)
where:
Base-Base interactions energy: -126.513
where: short stacking energy: -52.177
Base-Backbone interact. energy: 3.454
local terms energy: -53.045956
where:
bonds (distance) C4'-P energy: -14.038
bonds (distance) P-C4' energy: -16.073
flat angles C4'-P-C4' energy: -10.607
flat angles P-C4'-P energy: -0.213
tors. eta vs tors. theta energy: -12.115
Dist. restrs. and SS energy: 5.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -319.363670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.363670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.427176 (E_RNA)
where:
Base-Base interactions energy: -228.449
where: short stacking energy: -85.741
Base-Backbone interact. energy: -0.672
local terms energy: -90.306958
where:
bonds (distance) C4'-P energy: -18.301
bonds (distance) P-C4' energy: -20.089
flat angles C4'-P-C4' energy: -21.282
flat angles P-C4'-P energy: -10.939
tors. eta vs tors. theta energy: -19.696
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: 2
=====================================
Write number: 75
Temperature: 0.964286
Total energy: -295.741492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.741492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.781986 (E_RNA)
where:
Base-Base interactions energy: -211.011
where: short stacking energy: -78.565
Base-Backbone interact. energy: -0.628
local terms energy: -84.142569
where:
bonds (distance) C4'-P energy: -21.387
bonds (distance) P-C4' energy: -21.577
flat angles C4'-P-C4' energy: -16.805
flat angles P-C4'-P energy: -8.690
tors. eta vs tors. theta energy: -15.684
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: 75
Temperature: 1.028571
Total energy: -297.837562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.837562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.960630 (E_RNA)
where:
Base-Base interactions energy: -209.909
where: short stacking energy: -75.331
Base-Backbone interact. energy: -0.366
local terms energy: -87.685720
where:
bonds (distance) C4'-P energy: -18.841
bonds (distance) P-C4' energy: -21.352
flat angles C4'-P-C4' energy: -18.713
flat angles P-C4'-P energy: -11.516
tors. eta vs tors. theta energy: -17.263
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: 75
Temperature: 1.092857
Total energy: -282.606146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.606146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.683468 (E_RNA)
where:
Base-Base interactions energy: -197.647
where: short stacking energy: -79.494
Base-Backbone interact. energy: 0.059
local terms energy: -85.096024
where:
bonds (distance) C4'-P energy: -16.357
bonds (distance) P-C4' energy: -16.095
flat angles C4'-P-C4' energy: -23.091
flat angles P-C4'-P energy: -14.200
tors. eta vs tors. theta energy: -15.352
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 75
Temperature: 1.157143
Total energy: -248.366007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.366007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.129674 (E_RNA)
where:
Base-Base interactions energy: -184.783
where: short stacking energy: -57.229
Base-Backbone interact. energy: -1.280
local terms energy: -64.067222
where:
bonds (distance) C4'-P energy: -11.010
bonds (distance) P-C4' energy: -14.216
flat angles C4'-P-C4' energy: -16.171
flat angles P-C4'-P energy: -12.037
tors. eta vs tors. theta energy: -10.634
Dist. restrs. and SS energy: 1.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 75
Temperature: 1.221429
Total energy: -233.944909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.944909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.199508 (E_RNA)
where:
Base-Base interactions energy: -174.294
where: short stacking energy: -62.352
Base-Backbone interact. energy: 1.837
local terms energy: -61.743262
where:
bonds (distance) C4'-P energy: -13.199
bonds (distance) P-C4' energy: -17.029
flat angles C4'-P-C4' energy: -12.048
flat angles P-C4'-P energy: -3.926
tors. eta vs tors. theta energy: -15.541
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: 4
=====================================
Write number: 75
Temperature: 1.285714
Total energy: -228.224818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.224818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.112264 (E_RNA)
where:
Base-Base interactions energy: -151.574
where: short stacking energy: -61.715
Base-Backbone interact. energy: -0.888
local terms energy: -77.650264
where:
bonds (distance) C4'-P energy: -17.181
bonds (distance) P-C4' energy: -18.139
flat angles C4'-P-C4' energy: -20.437
flat angles P-C4'-P energy: -10.834
tors. eta vs tors. theta energy: -11.059
Dist. restrs. and SS energy: 1.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -182.789770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.789770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.832025 (E_RNA)
where:
Base-Base interactions energy: -128.804
where: short stacking energy: -42.639
Base-Backbone interact. energy: 0.102
local terms energy: -65.130005
where:
bonds (distance) C4'-P energy: -22.568
bonds (distance) P-C4' energy: -13.771
flat angles C4'-P-C4' energy: -13.181
flat angles P-C4'-P energy: -7.932
tors. eta vs tors. theta energy: -7.679
Dist. restrs. and SS energy: 11.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -326.721096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.721096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.732172 (E_RNA)
where:
Base-Base interactions energy: -229.892
where: short stacking energy: -80.093
Base-Backbone interact. energy: -0.960
local terms energy: -95.880406
where:
bonds (distance) C4'-P energy: -21.675
bonds (distance) P-C4' energy: -20.350
flat angles C4'-P-C4' energy: -18.964
flat angles P-C4'-P energy: -16.179
tors. eta vs tors. theta energy: -18.712
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: 2
=====================================
Write number: 76
Temperature: 0.964286
Total energy: -280.120525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.120525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.136819 (E_RNA)
where:
Base-Base interactions energy: -199.514
where: short stacking energy: -70.768
Base-Backbone interact. energy: -0.999
local terms energy: -79.624475
where:
bonds (distance) C4'-P energy: -15.733
bonds (distance) P-C4' energy: -20.143
flat angles C4'-P-C4' energy: -16.859
flat angles P-C4'-P energy: -12.477
tors. eta vs tors. theta energy: -14.412
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 76
Temperature: 1.028571
Total energy: -301.380666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.380666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.465358 (E_RNA)
where:
Base-Base interactions energy: -212.542
where: short stacking energy: -86.598
Base-Backbone interact. energy: 0.089
local terms energy: -89.011761
where:
bonds (distance) C4'-P energy: -17.940
bonds (distance) P-C4' energy: -17.807
flat angles C4'-P-C4' energy: -20.271
flat angles P-C4'-P energy: -12.792
tors. eta vs tors. theta energy: -20.201
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: 3
=====================================
Write number: 76
Temperature: 1.092857
Total energy: -279.831180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.831180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.918898 (E_RNA)
where:
Base-Base interactions energy: -194.694
where: short stacking energy: -72.805
Base-Backbone interact. energy: -0.150
local terms energy: -85.074970
where:
bonds (distance) C4'-P energy: -19.632
bonds (distance) P-C4' energy: -20.175
flat angles C4'-P-C4' energy: -23.183
flat angles P-C4'-P energy: -10.949
tors. eta vs tors. theta energy: -11.135
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: 76
Temperature: 1.157143
Total energy: -243.608771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.608771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.755470 (E_RNA)
where:
Base-Base interactions energy: -169.187
where: short stacking energy: -64.396
Base-Backbone interact. energy: -0.816
local terms energy: -73.752314
where:
bonds (distance) C4'-P energy: -14.890
bonds (distance) P-C4' energy: -13.545
flat angles C4'-P-C4' energy: -18.897
flat angles P-C4'-P energy: -16.647
tors. eta vs tors. theta energy: -9.774
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 76
Temperature: 1.221429
Total energy: -258.855561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.855561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.320575 (E_RNA)
where:
Base-Base interactions energy: -185.142
where: short stacking energy: -83.885
Base-Backbone interact. energy: -0.478
local terms energy: -75.701077
where:
bonds (distance) C4'-P energy: -9.245
bonds (distance) P-C4' energy: -12.263
flat angles C4'-P-C4' energy: -22.104
flat angles P-C4'-P energy: -15.739
tors. eta vs tors. theta energy: -16.350
Dist. restrs. and SS energy: 2.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 76
Temperature: 1.285714
Total energy: -233.125334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.125334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.139163 (E_RNA)
where:
Base-Base interactions energy: -163.096
where: short stacking energy: -60.527
Base-Backbone interact. energy: -0.226
local terms energy: -71.817149
where:
bonds (distance) C4'-P energy: -15.547
bonds (distance) P-C4' energy: -12.321
flat angles C4'-P-C4' energy: -19.377
flat angles P-C4'-P energy: -10.985
tors. eta vs tors. theta energy: -13.588
Dist. restrs. and SS energy: 2.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -179.557973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.557973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.923151 (E_RNA)
where:
Base-Base interactions energy: -127.054
where: short stacking energy: -49.527
Base-Backbone interact. energy: 0.418
local terms energy: -64.286668
where:
bonds (distance) C4'-P energy: -21.219
bonds (distance) P-C4' energy: -13.775
flat angles C4'-P-C4' energy: -13.179
flat angles P-C4'-P energy: -13.147
tors. eta vs tors. theta energy: -2.966
Dist. restrs. and SS energy: 11.365 (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: 8
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -323.900376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.900376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.900376 (E_RNA)
where:
Base-Base interactions energy: -224.236
where: short stacking energy: -84.741
Base-Backbone interact. energy: -1.298
local terms energy: -98.366179
where:
bonds (distance) C4'-P energy: -18.798
bonds (distance) P-C4' energy: -21.144
flat angles C4'-P-C4' energy: -20.266
flat angles P-C4'-P energy: -17.700
tors. eta vs tors. theta energy: -20.457
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: 77
Temperature: 0.964286
Total energy: -306.240803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.240803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.486059 (E_RNA)
where:
Base-Base interactions energy: -209.238
where: short stacking energy: -80.945
Base-Backbone interact. energy: -0.729
local terms energy: -96.519183
where:
bonds (distance) C4'-P energy: -20.539
bonds (distance) P-C4' energy: -21.747
flat angles C4'-P-C4' energy: -22.782
flat angles P-C4'-P energy: -11.156
tors. eta vs tors. theta energy: -20.296
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 77
Temperature: 1.028571
Total energy: -305.957583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.957583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.053745 (E_RNA)
where:
Base-Base interactions energy: -228.651
where: short stacking energy: -89.263
Base-Backbone interact. energy: -0.710
local terms energy: -76.692752
where:
bonds (distance) C4'-P energy: -14.138
bonds (distance) P-C4' energy: -18.836
flat angles C4'-P-C4' energy: -15.694
flat angles P-C4'-P energy: -11.497
tors. eta vs tors. theta energy: -16.528
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: 3
=====================================
Write number: 77
Temperature: 1.092857
Total energy: -290.446119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.446119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.480337 (E_RNA)
where:
Base-Base interactions energy: -206.134
where: short stacking energy: -83.001
Base-Backbone interact. energy: -0.160
local terms energy: -84.186748
where:
bonds (distance) C4'-P energy: -21.264
bonds (distance) P-C4' energy: -13.949
flat angles C4'-P-C4' energy: -16.817
flat angles P-C4'-P energy: -10.282
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: 5, replica: 6
=====================================
Write number: 77
Temperature: 1.157143
Total energy: -240.932100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.932100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.097392 (E_RNA)
where:
Base-Base interactions energy: -164.187
where: short stacking energy: -57.999
Base-Backbone interact. energy: -0.245
local terms energy: -76.665001
where:
bonds (distance) C4'-P energy: -15.919
bonds (distance) P-C4' energy: -21.472
flat angles C4'-P-C4' energy: -18.570
flat angles P-C4'-P energy: -8.016
tors. eta vs tors. theta energy: -12.689
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 77
Temperature: 1.221429
Total energy: -262.396157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.396157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.194525 (E_RNA)
where:
Base-Base interactions energy: -188.325
where: short stacking energy: -83.259
Base-Backbone interact. energy: 0.097
local terms energy: -76.966375
where:
bonds (distance) C4'-P energy: -13.708
bonds (distance) P-C4' energy: -16.350
flat angles C4'-P-C4' energy: -20.300
flat angles P-C4'-P energy: -9.804
tors. eta vs tors. theta energy: -16.804
Dist. restrs. and SS energy: 2.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 77
Temperature: 1.285714
Total energy: -232.409953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.409953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.930699 (E_RNA)
where:
Base-Base interactions energy: -166.627
where: short stacking energy: -65.414
Base-Backbone interact. energy: -0.557
local terms energy: -65.746235
where:
bonds (distance) C4'-P energy: -12.652
bonds (distance) P-C4' energy: -19.023
flat angles C4'-P-C4' energy: -9.038
flat angles P-C4'-P energy: -10.772
tors. eta vs tors. theta energy: -14.260
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -178.692878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.692878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.949457 (E_RNA)
where:
Base-Base interactions energy: -122.751
where: short stacking energy: -44.731
Base-Backbone interact. energy: -0.485
local terms energy: -69.713466
where:
bonds (distance) C4'-P energy: -16.077
bonds (distance) P-C4' energy: -18.353
flat angles C4'-P-C4' energy: -13.496
flat angles P-C4'-P energy: -12.389
tors. eta vs tors. theta energy: -9.398
Dist. restrs. and SS energy: 14.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -339.832282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.832282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.832282 (E_RNA)
where:
Base-Base interactions energy: -249.575
where: short stacking energy: -95.313
Base-Backbone interact. energy: -1.104
local terms energy: -89.153337
where:
bonds (distance) C4'-P energy: -13.867
bonds (distance) P-C4' energy: -19.329
flat angles C4'-P-C4' energy: -22.181
flat angles P-C4'-P energy: -10.697
tors. eta vs tors. theta energy: -23.080
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: 78
Temperature: 0.964286
Total energy: -311.847316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.847316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.882758 (E_RNA)
where:
Base-Base interactions energy: -220.360
where: short stacking energy: -87.759
Base-Backbone interact. energy: 1.712
local terms energy: -93.235409
where:
bonds (distance) C4'-P energy: -20.975
bonds (distance) P-C4' energy: -15.808
flat angles C4'-P-C4' energy: -21.488
flat angles P-C4'-P energy: -14.112
tors. eta vs tors. theta energy: -20.852
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: 78
Temperature: 1.028571
Total energy: -300.529171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.529171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.541173 (E_RNA)
where:
Base-Base interactions energy: -219.951
where: short stacking energy: -80.095
Base-Backbone interact. energy: 0.720
local terms energy: -81.310360
where:
bonds (distance) C4'-P energy: -19.981
bonds (distance) P-C4' energy: -15.655
flat angles C4'-P-C4' energy: -15.701
flat angles P-C4'-P energy: -16.610
tors. eta vs tors. theta energy: -13.363
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 78
Temperature: 1.092857
Total energy: -283.697058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.697058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.908556 (E_RNA)
where:
Base-Base interactions energy: -190.536
where: short stacking energy: -73.989
Base-Backbone interact. energy: -0.406
local terms energy: -92.966809
where:
bonds (distance) C4'-P energy: -22.038
bonds (distance) P-C4' energy: -22.103
flat angles C4'-P-C4' energy: -21.125
flat angles P-C4'-P energy: -8.439
tors. eta vs tors. theta energy: -19.262
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 78
Temperature: 1.157143
Total energy: -244.486294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.486294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.520006 (E_RNA)
where:
Base-Base interactions energy: -161.416
where: short stacking energy: -59.364
Base-Backbone interact. energy: -2.220
local terms energy: -80.883620
where:
bonds (distance) C4'-P energy: -15.832
bonds (distance) P-C4' energy: -18.785
flat angles C4'-P-C4' energy: -19.856
flat angles P-C4'-P energy: -13.102
tors. eta vs tors. theta energy: -13.308
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 78
Temperature: 1.221429
Total energy: -237.802916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.802916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.906773 (E_RNA)
where:
Base-Base interactions energy: -156.381
where: short stacking energy: -62.298
Base-Backbone interact. energy: -0.460
local terms energy: -84.065463
where:
bonds (distance) C4'-P energy: -17.608
bonds (distance) P-C4' energy: -18.785
flat angles C4'-P-C4' energy: -17.989
flat angles P-C4'-P energy: -18.342
tors. eta vs tors. theta energy: -11.342
Dist. restrs. and SS energy: 3.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 78
Temperature: 1.285714
Total energy: -184.178757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.178757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.693173 (E_RNA)
where:
Base-Base interactions energy: -130.388
where: short stacking energy: -55.058
Base-Backbone interact. energy: -0.302
local terms energy: -60.003747
where:
bonds (distance) C4'-P energy: -15.171
bonds (distance) P-C4' energy: -12.410
flat angles C4'-P-C4' energy: -15.380
flat angles P-C4'-P energy: -7.071
tors. eta vs tors. theta energy: -9.973
Dist. restrs. and SS energy: 6.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -219.343203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.343203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.300924 (E_RNA)
where:
Base-Base interactions energy: -152.645
where: short stacking energy: -48.564
Base-Backbone interact. energy: -0.437
local terms energy: -67.219639
where:
bonds (distance) C4'-P energy: -15.084
bonds (distance) P-C4' energy: -14.327
flat angles C4'-P-C4' energy: -14.844
flat angles P-C4'-P energy: -13.833
tors. eta vs tors. theta energy: -9.132
Dist. restrs. and SS energy: 0.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -337.920481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.920481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.950141 (E_RNA)
where:
Base-Base interactions energy: -238.542
where: short stacking energy: -94.083
Base-Backbone interact. energy: 1.875
local terms energy: -101.283865
where:
bonds (distance) C4'-P energy: -21.429
bonds (distance) P-C4' energy: -19.994
flat angles C4'-P-C4' energy: -20.771
flat angles P-C4'-P energy: -15.166
tors. eta vs tors. theta energy: -23.925
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: 2
=====================================
Write number: 79
Temperature: 0.964286
Total energy: -309.905024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.905024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.182988 (E_RNA)
where:
Base-Base interactions energy: -230.968
where: short stacking energy: -85.158
Base-Backbone interact. energy: -1.967
local terms energy: -77.247811
where:
bonds (distance) C4'-P energy: -18.569
bonds (distance) P-C4' energy: -15.946
flat angles C4'-P-C4' energy: -17.571
flat angles P-C4'-P energy: -9.457
tors. eta vs tors. theta energy: -15.705
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: 3, replica: 7
=====================================
Write number: 79
Temperature: 1.028571
Total energy: -301.637967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.637967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.713772 (E_RNA)
where:
Base-Base interactions energy: -214.376
where: short stacking energy: -83.925
Base-Backbone interact. energy: 0.484
local terms energy: -87.822181
where:
bonds (distance) C4'-P energy: -15.226
bonds (distance) P-C4' energy: -16.269
flat angles C4'-P-C4' energy: -22.138
flat angles P-C4'-P energy: -13.073
tors. eta vs tors. theta energy: -21.117
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: 6
=====================================
Write number: 79
Temperature: 1.092857
Total energy: -246.513143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.513143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.561252 (E_RNA)
where:
Base-Base interactions energy: -165.287
where: short stacking energy: -62.287
Base-Backbone interact. energy: -0.463
local terms energy: -80.811237
where:
bonds (distance) C4'-P energy: -17.455
bonds (distance) P-C4' energy: -18.841
flat angles C4'-P-C4' energy: -21.364
flat angles P-C4'-P energy: -13.255
tors. eta vs tors. theta energy: -9.896
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: 3
=====================================
Write number: 79
Temperature: 1.157143
Total energy: -278.631067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.631067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.920911 (E_RNA)
where:
Base-Base interactions energy: -192.144
where: short stacking energy: -72.837
Base-Backbone interact. energy: 0.294
local terms energy: -87.070885
where:
bonds (distance) C4'-P energy: -20.498
bonds (distance) P-C4' energy: -20.243
flat angles C4'-P-C4' energy: -18.329
flat angles P-C4'-P energy: -13.325
tors. eta vs tors. theta energy: -14.676
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: 79
Temperature: 1.221429
Total energy: -233.348380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.348380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.573318 (E_RNA)
where:
Base-Base interactions energy: -160.999
where: short stacking energy: -62.330
Base-Backbone interact. energy: 0.832
local terms energy: -75.406159
where:
bonds (distance) C4'-P energy: -13.074
bonds (distance) P-C4' energy: -20.108
flat angles C4'-P-C4' energy: -17.515
flat angles P-C4'-P energy: -7.904
tors. eta vs tors. theta energy: -16.806
Dist. restrs. and SS energy: 2.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 79
Temperature: 1.285714
Total energy: -211.485951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.485951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.689288 (E_RNA)
where:
Base-Base interactions energy: -145.749
where: short stacking energy: -57.940
Base-Backbone interact. energy: -1.101
local terms energy: -71.839660
where:
bonds (distance) C4'-P energy: -19.848
bonds (distance) P-C4' energy: -16.423
flat angles C4'-P-C4' energy: -15.610
flat angles P-C4'-P energy: -8.387
tors. eta vs tors. theta energy: -11.572
Dist. restrs. and SS energy: 7.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -220.565905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.565905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.662097 (E_RNA)
where:
Base-Base interactions energy: -162.306
where: short stacking energy: -56.239
Base-Backbone interact. energy: 0.902
local terms energy: -59.258387
where:
bonds (distance) C4'-P energy: -12.003
bonds (distance) P-C4' energy: -14.973
flat angles C4'-P-C4' energy: -11.323
flat angles P-C4'-P energy: -12.530
tors. eta vs tors. theta energy: -8.429
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: 8
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -331.900217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.900217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.935631 (E_RNA)
where:
Base-Base interactions energy: -237.524
where: short stacking energy: -93.275
Base-Backbone interact. energy: -1.579
local terms energy: -92.833101
where:
bonds (distance) C4'-P energy: -16.460
bonds (distance) P-C4' energy: -17.811
flat angles C4'-P-C4' energy: -19.147
flat angles P-C4'-P energy: -13.667
tors. eta vs tors. theta energy: -25.748
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: 2
=====================================
Write number: 80
Temperature: 0.964286
Total energy: -322.269899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.269899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.416099 (E_RNA)
where:
Base-Base interactions energy: -234.285
where: short stacking energy: -89.400
Base-Backbone interact. energy: 0.048
local terms energy: -88.179063
where:
bonds (distance) C4'-P energy: -16.384
bonds (distance) P-C4' energy: -20.256
flat angles C4'-P-C4' energy: -20.672
flat angles P-C4'-P energy: -12.996
tors. eta vs tors. theta energy: -17.871
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 80
Temperature: 1.028571
Total energy: -283.401512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.401512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.642746 (E_RNA)
where:
Base-Base interactions energy: -198.867
where: short stacking energy: -82.362
Base-Backbone interact. energy: -0.016
local terms energy: -84.760419
where:
bonds (distance) C4'-P energy: -18.325
bonds (distance) P-C4' energy: -16.488
flat angles C4'-P-C4' energy: -19.318
flat angles P-C4'-P energy: -11.061
tors. eta vs tors. theta energy: -19.568
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: 6
=====================================
Write number: 80
Temperature: 1.092857
Total energy: -247.520968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.520968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.586837 (E_RNA)
where:
Base-Base interactions energy: -174.025
where: short stacking energy: -66.666
Base-Backbone interact. energy: -0.362
local terms energy: -73.199697
where:
bonds (distance) C4'-P energy: -15.696
bonds (distance) P-C4' energy: -18.186
flat angles C4'-P-C4' energy: -11.707
flat angles P-C4'-P energy: -14.815
tors. eta vs tors. theta energy: -12.796
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: 80
Temperature: 1.157143
Total energy: -219.432725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.432725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.862086 (E_RNA)
where:
Base-Base interactions energy: -161.864
where: short stacking energy: -61.074
Base-Backbone interact. energy: -0.194
local terms energy: -57.804338
where:
bonds (distance) C4'-P energy: -16.773
bonds (distance) P-C4' energy: -2.964
flat angles C4'-P-C4' energy: -14.226
flat angles P-C4'-P energy: -14.531
tors. eta vs tors. theta energy: -9.310
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: 6, replica: 3
=====================================
Write number: 80
Temperature: 1.221429
Total energy: -254.692589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.692589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.032028 (E_RNA)
where:
Base-Base interactions energy: -173.173
where: short stacking energy: -70.640
Base-Backbone interact. energy: -0.019
local terms energy: -81.839454
where:
bonds (distance) C4'-P energy: -20.196
bonds (distance) P-C4' energy: -17.379
flat angles C4'-P-C4' energy: -20.168
flat angles P-C4'-P energy: -10.262
tors. eta vs tors. theta energy: -13.835
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: 80
Temperature: 1.285714
Total energy: -238.477539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.477539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.508700 (E_RNA)
where:
Base-Base interactions energy: -174.493
where: short stacking energy: -61.698
Base-Backbone interact. energy: -0.597
local terms energy: -63.418631
where:
bonds (distance) C4'-P energy: -6.609
bonds (distance) P-C4' energy: -12.528
flat angles C4'-P-C4' energy: -20.662
flat angles P-C4'-P energy: -10.384
tors. eta vs tors. theta energy: -13.235
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: 8, replica: 5
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -180.451996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.451996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.540047 (E_RNA)
where:
Base-Base interactions energy: -118.047
where: short stacking energy: -44.071
Base-Backbone interact. energy: -0.434
local terms energy: -69.058850
where:
bonds (distance) C4'-P energy: -17.468
bonds (distance) P-C4' energy: -9.745
flat angles C4'-P-C4' energy: -18.963
flat angles P-C4'-P energy: -12.245
tors. eta vs tors. theta energy: -10.639
Dist. restrs. and SS energy: 7.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -332.690538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.690538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.883930 (E_RNA)
where:
Base-Base interactions energy: -232.912
where: short stacking energy: -84.213
Base-Backbone interact. energy: 0.119
local terms energy: -100.091821
where:
bonds (distance) C4'-P energy: -20.829
bonds (distance) P-C4' energy: -17.789
flat angles C4'-P-C4' energy: -21.685
flat angles P-C4'-P energy: -15.005
tors. eta vs tors. theta energy: -24.783
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 81
Temperature: 0.964286
Total energy: -314.385042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.385042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.415745 (E_RNA)
where:
Base-Base interactions energy: -228.674
where: short stacking energy: -83.238
Base-Backbone interact. energy: -0.549
local terms energy: -85.193161
where:
bonds (distance) C4'-P energy: -14.263
bonds (distance) P-C4' energy: -18.878
flat angles C4'-P-C4' energy: -20.316
flat angles P-C4'-P energy: -13.353
tors. eta vs tors. theta energy: -18.383
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: 81
Temperature: 1.028571
Total energy: -289.477290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.477290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.979135 (E_RNA)
where:
Base-Base interactions energy: -196.347
where: short stacking energy: -75.036
Base-Backbone interact. energy: -0.731
local terms energy: -92.901400
where:
bonds (distance) C4'-P energy: -18.672
bonds (distance) P-C4' energy: -17.385
flat angles C4'-P-C4' energy: -18.878
flat angles P-C4'-P energy: -14.767
tors. eta vs tors. theta energy: -23.200
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: 4, replica: 6
=====================================
Write number: 81
Temperature: 1.092857
Total energy: -237.766932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.766932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.979538 (E_RNA)
where:
Base-Base interactions energy: -159.636
where: short stacking energy: -55.078
Base-Backbone interact. energy: -0.341
local terms energy: -78.001849
where:
bonds (distance) C4'-P energy: -17.559
bonds (distance) P-C4' energy: -17.950
flat angles C4'-P-C4' energy: -16.204
flat angles P-C4'-P energy: -17.936
tors. eta vs tors. theta energy: -8.353
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: 1
=====================================
Write number: 81
Temperature: 1.157143
Total energy: -256.469217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.469217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.827488 (E_RNA)
where:
Base-Base interactions energy: -180.687
where: short stacking energy: -67.259
Base-Backbone interact. energy: -0.276
local terms energy: -77.865320
where:
bonds (distance) C4'-P energy: -18.324
bonds (distance) P-C4' energy: -19.661
flat angles C4'-P-C4' energy: -10.982
flat angles P-C4'-P energy: -11.525
tors. eta vs tors. theta energy: -17.373
Dist. restrs. and SS energy: 2.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 81
Temperature: 1.221429
Total energy: -253.804609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.804609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.206945 (E_RNA)
where:
Base-Base interactions energy: -177.276
where: short stacking energy: -59.814
Base-Backbone interact. energy: -0.733
local terms energy: -76.197557
where:
bonds (distance) C4'-P energy: -19.144
bonds (distance) P-C4' energy: -17.687
flat angles C4'-P-C4' energy: -19.893
flat angles P-C4'-P energy: -7.886
tors. eta vs tors. theta energy: -11.587
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 81
Temperature: 1.285714
Total energy: -260.801751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.801751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.073097 (E_RNA)
where:
Base-Base interactions energy: -186.734
where: short stacking energy: -65.560
Base-Backbone interact. energy: -0.679
local terms energy: -73.659807
where:
bonds (distance) C4'-P energy: -13.726
bonds (distance) P-C4' energy: -17.338
flat angles C4'-P-C4' energy: -12.131
flat angles P-C4'-P energy: -12.600
tors. eta vs tors. theta energy: -17.865
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: 5
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -189.833425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.833425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.074409 (E_RNA)
where:
Base-Base interactions energy: -130.830
where: short stacking energy: -52.635
Base-Backbone interact. energy: 1.552
local terms energy: -65.795540
where:
bonds (distance) C4'-P energy: -14.516
bonds (distance) P-C4' energy: -18.086
flat angles C4'-P-C4' energy: -16.808
flat angles P-C4'-P energy: -9.347
tors. eta vs tors. theta energy: -7.039
Dist. restrs. and SS energy: 5.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -330.807116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.807116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.023516 (E_RNA)
where:
Base-Base interactions energy: -234.412
where: short stacking energy: -89.707
Base-Backbone interact. energy: 0.025
local terms energy: -96.637007
where:
bonds (distance) C4'-P energy: -16.275
bonds (distance) P-C4' energy: -20.202
flat angles C4'-P-C4' energy: -18.846
flat angles P-C4'-P energy: -14.430
tors. eta vs tors. theta energy: -26.884
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: 2
=====================================
Write number: 82
Temperature: 0.964286
Total energy: -305.877483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.877483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.049682 (E_RNA)
where:
Base-Base interactions energy: -221.421
where: short stacking energy: -81.044
Base-Backbone interact. energy: -0.895
local terms energy: -83.733587
where:
bonds (distance) C4'-P energy: -16.635
bonds (distance) P-C4' energy: -21.193
flat angles C4'-P-C4' energy: -16.830
flat angles P-C4'-P energy: -12.446
tors. eta vs tors. theta energy: -16.630
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: 6
=====================================
Write number: 82
Temperature: 1.028571
Total energy: -268.910367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.910367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.996191 (E_RNA)
where:
Base-Base interactions energy: -186.785
where: short stacking energy: -71.191
Base-Backbone interact. energy: -1.196
local terms energy: -81.015175
where:
bonds (distance) C4'-P energy: -18.113
bonds (distance) P-C4' energy: -19.340
flat angles C4'-P-C4' energy: -15.937
flat angles P-C4'-P energy: -13.459
tors. eta vs tors. theta energy: -14.167
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: 7
=====================================
Write number: 82
Temperature: 1.092857
Total energy: -271.397406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.397406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.177237 (E_RNA)
where:
Base-Base interactions energy: -186.013
where: short stacking energy: -77.358
Base-Backbone interact. energy: -0.200
local terms energy: -85.964449
where:
bonds (distance) C4'-P energy: -16.888
bonds (distance) P-C4' energy: -18.659
flat angles C4'-P-C4' energy: -21.059
flat angles P-C4'-P energy: -11.788
tors. eta vs tors. theta energy: -17.570
Dist. restrs. and SS energy: 0.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 82
Temperature: 1.157143
Total energy: -256.176677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.176677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.206680 (E_RNA)
where:
Base-Base interactions energy: -178.140
where: short stacking energy: -63.399
Base-Backbone interact. energy: -1.156
local terms energy: -76.910613
where:
bonds (distance) C4'-P energy: -15.133
bonds (distance) P-C4' energy: -23.105
flat angles C4'-P-C4' energy: -15.477
flat angles P-C4'-P energy: -9.098
tors. eta vs tors. theta energy: -14.099
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: 82
Temperature: 1.221429
Total energy: -274.721784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.721784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.347529 (E_RNA)
where:
Base-Base interactions energy: -195.102
where: short stacking energy: -80.438
Base-Backbone interact. energy: -0.503
local terms energy: -81.743072
where:
bonds (distance) C4'-P energy: -18.312
bonds (distance) P-C4' energy: -16.732
flat angles C4'-P-C4' energy: -13.501
flat angles P-C4'-P energy: -14.878
tors. eta vs tors. theta energy: -18.320
Dist. restrs. and SS energy: 2.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 82
Temperature: 1.285714
Total energy: -248.499859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.499859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.034683 (E_RNA)
where:
Base-Base interactions energy: -178.133
where: short stacking energy: -74.867
Base-Backbone interact. energy: -0.412
local terms energy: -70.489100
where:
bonds (distance) C4'-P energy: -13.447
bonds (distance) P-C4' energy: -17.315
flat angles C4'-P-C4' energy: -10.772
flat angles P-C4'-P energy: -10.521
tors. eta vs tors. theta energy: -18.434
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: 5
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -212.812786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.812786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.111678 (E_RNA)
where:
Base-Base interactions energy: -146.261
where: short stacking energy: -58.255
Base-Backbone interact. energy: 0.427
local terms energy: -68.278212
where:
bonds (distance) C4'-P energy: -21.028
bonds (distance) P-C4' energy: -13.209
flat angles C4'-P-C4' energy: -15.055
flat angles P-C4'-P energy: -9.945
tors. eta vs tors. theta energy: -9.041
Dist. restrs. and SS energy: 1.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -336.070468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.070468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.100513 (E_RNA)
where:
Base-Base interactions energy: -231.566
where: short stacking energy: -92.322
Base-Backbone interact. energy: -0.068
local terms energy: -104.466430
where:
bonds (distance) C4'-P energy: -22.171
bonds (distance) P-C4' energy: -20.371
flat angles C4'-P-C4' energy: -19.835
flat angles P-C4'-P energy: -13.691
tors. eta vs tors. theta energy: -28.399
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: 2
=====================================
Write number: 83
Temperature: 0.964286
Total energy: -309.461780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.461780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.519769 (E_RNA)
where:
Base-Base interactions energy: -219.919
where: short stacking energy: -82.060
Base-Backbone interact. energy: 0.099
local terms energy: -89.700030
where:
bonds (distance) C4'-P energy: -19.388
bonds (distance) P-C4' energy: -19.009
flat angles C4'-P-C4' energy: -14.782
flat angles P-C4'-P energy: -17.140
tors. eta vs tors. theta energy: -19.381
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 83
Temperature: 1.028571
Total energy: -264.407940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.407940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.434191 (E_RNA)
where:
Base-Base interactions energy: -187.812
where: short stacking energy: -67.583
Base-Backbone interact. energy: -1.198
local terms energy: -75.424504
where:
bonds (distance) C4'-P energy: -11.996
bonds (distance) P-C4' energy: -19.628
flat angles C4'-P-C4' energy: -13.360
flat angles P-C4'-P energy: -16.328
tors. eta vs tors. theta energy: -14.113
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: 7
=====================================
Write number: 83
Temperature: 1.092857
Total energy: -279.606060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.606060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.976454 (E_RNA)
where:
Base-Base interactions energy: -204.248
where: short stacking energy: -84.955
Base-Backbone interact. energy: -0.372
local terms energy: -78.356507
where:
bonds (distance) C4'-P energy: -13.777
bonds (distance) P-C4' energy: -16.796
flat angles C4'-P-C4' energy: -19.291
flat angles P-C4'-P energy: -11.028
tors. eta vs tors. theta energy: -17.465
Dist. restrs. and SS energy: 3.370 (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: 4
=====================================
Write number: 83
Temperature: 1.157143
Total energy: -270.441018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.441018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.689325 (E_RNA)
where:
Base-Base interactions energy: -186.256
where: short stacking energy: -66.774
Base-Backbone interact. energy: -2.413
local terms energy: -82.020736
where:
bonds (distance) C4'-P energy: -17.509
bonds (distance) P-C4' energy: -20.221
flat angles C4'-P-C4' energy: -15.882
flat angles P-C4'-P energy: -13.011
tors. eta vs tors. theta energy: -15.398
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: 83
Temperature: 1.221429
Total energy: -247.914082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.914082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.988646 (E_RNA)
where:
Base-Base interactions energy: -183.802
where: short stacking energy: -80.652
Base-Backbone interact. energy: -0.216
local terms energy: -65.971432
where:
bonds (distance) C4'-P energy: -13.196
bonds (distance) P-C4' energy: -14.246
flat angles C4'-P-C4' energy: -17.463
flat angles P-C4'-P energy: -4.213
tors. eta vs tors. theta energy: -16.854
Dist. restrs. and SS energy: 2.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 83
Temperature: 1.285714
Total energy: -270.556700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.556700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.632209 (E_RNA)
where:
Base-Base interactions energy: -197.290
where: short stacking energy: -75.922
Base-Backbone interact. energy: 0.391
local terms energy: -73.733712
where:
bonds (distance) C4'-P energy: -16.722
bonds (distance) P-C4' energy: -21.869
flat angles C4'-P-C4' energy: -14.286
flat angles P-C4'-P energy: -7.607
tors. eta vs tors. theta energy: -13.250
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -201.659240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.659240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.289568 (E_RNA)
where:
Base-Base interactions energy: -149.336
where: short stacking energy: -66.190
Base-Backbone interact. energy: 1.474
local terms energy: -60.427200
where:
bonds (distance) C4'-P energy: -15.051
bonds (distance) P-C4' energy: -10.145
flat angles C4'-P-C4' energy: -15.957
flat angles P-C4'-P energy: -10.871
tors. eta vs tors. theta energy: -8.404
Dist. restrs. and SS energy: 6.630 (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: 84
Temperature: 0.900000
Total energy: -326.872425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.872425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.967373 (E_RNA)
where:
Base-Base interactions energy: -234.932
where: short stacking energy: -87.726
Base-Backbone interact. energy: 0.208
local terms energy: -92.243509
where:
bonds (distance) C4'-P energy: -17.493
bonds (distance) P-C4' energy: -20.332
flat angles C4'-P-C4' energy: -20.172
flat angles P-C4'-P energy: -13.143
tors. eta vs tors. theta energy: -21.104
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: 2
=====================================
Write number: 84
Temperature: 0.964286
Total energy: -299.698014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.698014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.711969 (E_RNA)
where:
Base-Base interactions energy: -218.308
where: short stacking energy: -78.622
Base-Backbone interact. energy: -0.571
local terms energy: -80.833325
where:
bonds (distance) C4'-P energy: -18.102
bonds (distance) P-C4' energy: -15.443
flat angles C4'-P-C4' energy: -17.448
flat angles P-C4'-P energy: -13.407
tors. eta vs tors. theta energy: -16.433
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 84
Temperature: 1.028571
Total energy: -278.628328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.628328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.195918 (E_RNA)
where:
Base-Base interactions energy: -192.560
where: short stacking energy: -68.743
Base-Backbone interact. energy: 0.248
local terms energy: -87.883535
where:
bonds (distance) C4'-P energy: -19.580
bonds (distance) P-C4' energy: -20.795
flat angles C4'-P-C4' energy: -20.184
flat angles P-C4'-P energy: -10.816
tors. eta vs tors. theta energy: -16.508
Dist. restrs. and SS energy: 1.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 84
Temperature: 1.092857
Total energy: -263.805239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.805239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.026467 (E_RNA)
where:
Base-Base interactions energy: -180.885
where: short stacking energy: -65.906
Base-Backbone interact. energy: -0.441
local terms energy: -82.701037
where:
bonds (distance) C4'-P energy: -22.821
bonds (distance) P-C4' energy: -17.299
flat angles C4'-P-C4' energy: -18.632
flat angles P-C4'-P energy: -13.539
tors. eta vs tors. theta energy: -10.410
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: 4
=====================================
Write number: 84
Temperature: 1.157143
Total energy: -246.054041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.054041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.667431 (E_RNA)
where:
Base-Base interactions energy: -177.193
where: short stacking energy: -67.299
Base-Backbone interact. energy: -0.833
local terms energy: -68.641750
where:
bonds (distance) C4'-P energy: -9.382
bonds (distance) P-C4' energy: -19.643
flat angles C4'-P-C4' energy: -15.500
flat angles P-C4'-P energy: -11.829
tors. eta vs tors. theta energy: -12.287
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 84
Temperature: 1.221429
Total energy: -253.728840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.728840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.015382 (E_RNA)
where:
Base-Base interactions energy: -175.419
where: short stacking energy: -75.236
Base-Backbone interact. energy: -0.280
local terms energy: -82.315790
where:
bonds (distance) C4'-P energy: -15.196
bonds (distance) P-C4' energy: -16.325
flat angles C4'-P-C4' energy: -21.902
flat angles P-C4'-P energy: -8.319
tors. eta vs tors. theta energy: -20.574
Dist. restrs. and SS energy: 4.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 84
Temperature: 1.285714
Total energy: -266.282350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.282350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.743177 (E_RNA)
where:
Base-Base interactions energy: -183.793
where: short stacking energy: -78.212
Base-Backbone interact. energy: -0.342
local terms energy: -82.608322
where:
bonds (distance) C4'-P energy: -18.315
bonds (distance) P-C4' energy: -16.796
flat angles C4'-P-C4' energy: -20.248
flat angles P-C4'-P energy: -11.161
tors. eta vs tors. theta energy: -16.088
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: 5
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -198.101172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.101172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.652124 (E_RNA)
where:
Base-Base interactions energy: -127.141
where: short stacking energy: -42.168
Base-Backbone interact. energy: 1.447
local terms energy: -78.958183
where:
bonds (distance) C4'-P energy: -14.606
bonds (distance) P-C4' energy: -19.905
flat angles C4'-P-C4' energy: -24.066
flat angles P-C4'-P energy: -10.762
tors. eta vs tors. theta energy: -9.619
Dist. restrs. and SS energy: 6.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -331.636899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.636899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.808475 (E_RNA)
where:
Base-Base interactions energy: -234.774
where: short stacking energy: -88.717
Base-Backbone interact. energy: -0.580
local terms energy: -96.454716
where:
bonds (distance) C4'-P energy: -17.058
bonds (distance) P-C4' energy: -22.479
flat angles C4'-P-C4' energy: -23.207
flat angles P-C4'-P energy: -10.193
tors. eta vs tors. theta energy: -23.518
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: 2
=====================================
Write number: 85
Temperature: 0.964286
Total energy: -308.759089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.759089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.822589 (E_RNA)
where:
Base-Base interactions energy: -231.264
where: short stacking energy: -86.028
Base-Backbone interact. energy: -0.332
local terms energy: -77.226566
where:
bonds (distance) C4'-P energy: -16.995
bonds (distance) P-C4' energy: -18.707
flat angles C4'-P-C4' energy: -12.870
flat angles P-C4'-P energy: -11.678
tors. eta vs tors. theta energy: -16.977
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: 85
Temperature: 1.028571
Total energy: -276.230711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.230711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.702116 (E_RNA)
where:
Base-Base interactions energy: -196.505
where: short stacking energy: -73.272
Base-Backbone interact. energy: -1.009
local terms energy: -81.187875
where:
bonds (distance) C4'-P energy: -20.357
bonds (distance) P-C4' energy: -14.458
flat angles C4'-P-C4' energy: -18.949
flat angles P-C4'-P energy: -14.182
tors. eta vs tors. theta energy: -13.241
Dist. restrs. and SS energy: 2.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 85
Temperature: 1.092857
Total energy: -255.894724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.894724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.972026 (E_RNA)
where:
Base-Base interactions energy: -177.272
where: short stacking energy: -68.707
Base-Backbone interact. energy: -0.211
local terms energy: -78.489388
where:
bonds (distance) C4'-P energy: -20.809
bonds (distance) P-C4' energy: -15.768
flat angles C4'-P-C4' energy: -15.094
flat angles P-C4'-P energy: -11.788
tors. eta vs tors. theta energy: -15.031
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: 4
=====================================
Write number: 85
Temperature: 1.157143
Total energy: -230.761932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.761932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.134435 (E_RNA)
where:
Base-Base interactions energy: -154.636
where: short stacking energy: -63.685
Base-Backbone interact. energy: -1.047
local terms energy: -76.451257
where:
bonds (distance) C4'-P energy: -15.534
bonds (distance) P-C4' energy: -18.375
flat angles C4'-P-C4' energy: -16.334
flat angles P-C4'-P energy: -12.212
tors. eta vs tors. theta energy: -13.997
Dist. restrs. and SS energy: 1.373 (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: 3
=====================================
Write number: 85
Temperature: 1.221429
Total energy: -279.632954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.632954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.923349 (E_RNA)
where:
Base-Base interactions energy: -193.322
where: short stacking energy: -84.098
Base-Backbone interact. energy: -0.612
local terms energy: -85.988662
where:
bonds (distance) C4'-P energy: -15.691
bonds (distance) P-C4' energy: -21.133
flat angles C4'-P-C4' energy: -20.509
flat angles P-C4'-P energy: -9.142
tors. eta vs tors. theta energy: -19.514
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 85
Temperature: 1.285714
Total energy: -252.148702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.148702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.492991 (E_RNA)
where:
Base-Base interactions energy: -179.970
where: short stacking energy: -68.498
Base-Backbone interact. energy: -1.180
local terms energy: -71.342855
where:
bonds (distance) C4'-P energy: -12.715
bonds (distance) P-C4' energy: -18.703
flat angles C4'-P-C4' energy: -13.079
flat angles P-C4'-P energy: -11.416
tors. eta vs tors. theta energy: -15.430
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -194.614911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.614911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.205071 (E_RNA)
where:
Base-Base interactions energy: -134.442
where: short stacking energy: -50.381
Base-Backbone interact. energy: -1.219
local terms energy: -65.544355
where:
bonds (distance) C4'-P energy: -14.309
bonds (distance) P-C4' energy: -18.319
flat angles C4'-P-C4' energy: -15.685
flat angles P-C4'-P energy: -11.704
tors. eta vs tors. theta energy: -5.527
Dist. restrs. and SS energy: 6.590 (S_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: 86
Temperature: 0.900000
Total energy: -330.849692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.849692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.965820 (E_RNA)
where:
Base-Base interactions energy: -232.890
where: short stacking energy: -88.829
Base-Backbone interact. energy: -0.769
local terms energy: -97.306918
where:
bonds (distance) C4'-P energy: -15.738
bonds (distance) P-C4' energy: -20.344
flat angles C4'-P-C4' energy: -22.168
flat angles P-C4'-P energy: -14.875
tors. eta vs tors. theta energy: -24.182
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 86
Temperature: 0.964286
Total energy: -304.699225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.699225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.205487 (E_RNA)
where:
Base-Base interactions energy: -224.588
where: short stacking energy: -86.045
Base-Backbone interact. energy: 0.083
local terms energy: -80.699861
where:
bonds (distance) C4'-P energy: -14.893
bonds (distance) P-C4' energy: -19.295
flat angles C4'-P-C4' energy: -17.249
flat angles P-C4'-P energy: -12.682
tors. eta vs tors. theta energy: -16.580
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 86
Temperature: 1.028571
Total energy: -279.803904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.803904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.803904 (E_RNA)
where:
Base-Base interactions energy: -202.122
where: short stacking energy: -72.157
Base-Backbone interact. energy: -0.171
local terms energy: -77.510672
where:
bonds (distance) C4'-P energy: -9.640
bonds (distance) P-C4' energy: -19.146
flat angles C4'-P-C4' energy: -16.817
flat angles P-C4'-P energy: -14.155
tors. eta vs tors. theta energy: -17.753
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: 86
Temperature: 1.092857
Total energy: -273.042461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.042461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.066917 (E_RNA)
where:
Base-Base interactions energy: -191.606
where: short stacking energy: -67.457
Base-Backbone interact. energy: -0.529
local terms energy: -80.931971
where:
bonds (distance) C4'-P energy: -14.876
bonds (distance) P-C4' energy: -16.616
flat angles C4'-P-C4' energy: -20.760
flat angles P-C4'-P energy: -10.654
tors. eta vs tors. theta energy: -18.027
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: 3
=====================================
Write number: 86
Temperature: 1.157143
Total energy: -283.824933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.824933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.977671 (E_RNA)
where:
Base-Base interactions energy: -190.872
where: short stacking energy: -75.893
Base-Backbone interact. energy: -0.231
local terms energy: -92.875144
where:
bonds (distance) C4'-P energy: -23.024
bonds (distance) P-C4' energy: -22.362
flat angles C4'-P-C4' energy: -21.641
flat angles P-C4'-P energy: -10.034
tors. eta vs tors. theta energy: -15.813
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 86
Temperature: 1.221429
Total energy: -232.524590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.524590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.026109 (E_RNA)
where:
Base-Base interactions energy: -156.492
where: short stacking energy: -61.112
Base-Backbone interact. energy: -0.081
local terms energy: -78.452896
where:
bonds (distance) C4'-P energy: -20.713
bonds (distance) P-C4' energy: -13.149
flat angles C4'-P-C4' energy: -17.462
flat angles P-C4'-P energy: -12.886
tors. eta vs tors. theta energy: -14.243
Dist. restrs. and SS energy: 2.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 86
Temperature: 1.285714
Total energy: -256.181654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.181654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.432963 (E_RNA)
where:
Base-Base interactions energy: -184.386
where: short stacking energy: -62.249
Base-Backbone interact. energy: -0.441
local terms energy: -71.606536
where:
bonds (distance) C4'-P energy: -18.490
bonds (distance) P-C4' energy: -17.675
flat angles C4'-P-C4' energy: -14.974
flat angles P-C4'-P energy: -6.644
tors. eta vs tors. theta energy: -13.823
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: 5
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -197.843427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.843427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.496609 (E_RNA)
where:
Base-Base interactions energy: -143.667
where: short stacking energy: -47.210
Base-Backbone interact. energy: -0.600
local terms energy: -56.229938
where:
bonds (distance) C4'-P energy: -6.222
bonds (distance) P-C4' energy: -13.889
flat angles C4'-P-C4' energy: -15.804
flat angles P-C4'-P energy: -13.617
tors. eta vs tors. theta energy: -6.697
Dist. restrs. and SS energy: 2.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -333.189993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.189993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.365730 (E_RNA)
where:
Base-Base interactions energy: -233.641
where: short stacking energy: -97.146
Base-Backbone interact. energy: -0.041
local terms energy: -99.683651
where:
bonds (distance) C4'-P energy: -19.989
bonds (distance) P-C4' energy: -18.361
flat angles C4'-P-C4' energy: -18.412
flat angles P-C4'-P energy: -17.542
tors. eta vs tors. theta energy: -25.380
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 87
Temperature: 0.964286
Total energy: -317.205511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.205511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.205511 (E_RNA)
where:
Base-Base interactions energy: -236.716
where: short stacking energy: -88.302
Base-Backbone interact. energy: -0.039
local terms energy: -80.450680
where:
bonds (distance) C4'-P energy: -13.641
bonds (distance) P-C4' energy: -20.597
flat angles C4'-P-C4' energy: -16.327
flat angles P-C4'-P energy: -10.743
tors. eta vs tors. theta energy: -19.142
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: 87
Temperature: 1.028571
Total energy: -257.245142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.245142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.490100 (E_RNA)
where:
Base-Base interactions energy: -170.173
where: short stacking energy: -59.770
Base-Backbone interact. energy: -0.129
local terms energy: -87.187707
where:
bonds (distance) C4'-P energy: -17.477
bonds (distance) P-C4' energy: -19.467
flat angles C4'-P-C4' energy: -24.222
flat angles P-C4'-P energy: -10.877
tors. eta vs tors. theta energy: -15.145
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 87
Temperature: 1.092857
Total energy: -261.527615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.527615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.724243 (E_RNA)
where:
Base-Base interactions energy: -182.867
where: short stacking energy: -68.793
Base-Backbone interact. energy: -1.940
local terms energy: -76.917912
where:
bonds (distance) C4'-P energy: -17.582
bonds (distance) P-C4' energy: -15.630
flat angles C4'-P-C4' energy: -18.182
flat angles P-C4'-P energy: -11.439
tors. eta vs tors. theta energy: -14.085
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: 87
Temperature: 1.157143
Total energy: -282.770615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.770615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.031695 (E_RNA)
where:
Base-Base interactions energy: -195.274
where: short stacking energy: -77.077
Base-Backbone interact. energy: 0.201
local terms energy: -87.958272
where:
bonds (distance) C4'-P energy: -16.972
bonds (distance) P-C4' energy: -18.951
flat angles C4'-P-C4' energy: -17.656
flat angles P-C4'-P energy: -11.800
tors. eta vs tors. theta energy: -22.579
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 87
Temperature: 1.221429
Total energy: -251.884979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.884979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.914312 (E_RNA)
where:
Base-Base interactions energy: -179.597
where: short stacking energy: -66.670
Base-Backbone interact. energy: -0.355
local terms energy: -73.963070
where:
bonds (distance) C4'-P energy: -16.311
bonds (distance) P-C4' energy: -17.469
flat angles C4'-P-C4' energy: -17.720
flat angles P-C4'-P energy: -8.592
tors. eta vs tors. theta energy: -13.870
Dist. restrs. and SS energy: 2.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 87
Temperature: 1.285714
Total energy: -220.947705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.947705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.760867 (E_RNA)
where:
Base-Base interactions energy: -154.532
where: short stacking energy: -56.788
Base-Backbone interact. energy: -0.268
local terms energy: -68.961545
where:
bonds (distance) C4'-P energy: -17.853
bonds (distance) P-C4' energy: -15.735
flat angles C4'-P-C4' energy: -14.316
flat angles P-C4'-P energy: -6.372
tors. eta vs tors. theta energy: -14.686
Dist. restrs. and SS energy: 2.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -188.418350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.418350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.191726 (E_RNA)
where:
Base-Base interactions energy: -133.408
where: short stacking energy: -46.907
Base-Backbone interact. energy: 1.317
local terms energy: -67.100041
where:
bonds (distance) C4'-P energy: -15.468
bonds (distance) P-C4' energy: -19.779
flat angles C4'-P-C4' energy: -12.394
flat angles P-C4'-P energy: -11.359
tors. eta vs tors. theta energy: -8.099
Dist. restrs. and SS energy: 10.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -336.849581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.849581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.930387 (E_RNA)
where:
Base-Base interactions energy: -239.836
where: short stacking energy: -93.175
Base-Backbone interact. energy: -0.612
local terms energy: -96.482390
where:
bonds (distance) C4'-P energy: -17.682
bonds (distance) P-C4' energy: -20.467
flat angles C4'-P-C4' energy: -20.250
flat angles P-C4'-P energy: -14.405
tors. eta vs tors. theta energy: -23.678
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: 2
=====================================
Write number: 88
Temperature: 0.964286
Total energy: -307.442497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.442497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.533823 (E_RNA)
where:
Base-Base interactions energy: -228.074
where: short stacking energy: -90.006
Base-Backbone interact. energy: -0.415
local terms energy: -79.044381
where:
bonds (distance) C4'-P energy: -18.366
bonds (distance) P-C4' energy: -14.502
flat angles C4'-P-C4' energy: -16.678
flat angles P-C4'-P energy: -10.468
tors. eta vs tors. theta energy: -19.029
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: 3, replica: 7
=====================================
Write number: 88
Temperature: 1.028571
Total energy: -277.337171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.337171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.472365 (E_RNA)
where:
Base-Base interactions energy: -190.987
where: short stacking energy: -70.361
Base-Backbone interact. energy: -1.630
local terms energy: -84.854757
where:
bonds (distance) C4'-P energy: -17.404
bonds (distance) P-C4' energy: -17.012
flat angles C4'-P-C4' energy: -20.625
flat angles P-C4'-P energy: -11.757
tors. eta vs tors. theta energy: -18.057
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 88
Temperature: 1.092857
Total energy: -256.437442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.437442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.623378 (E_RNA)
where:
Base-Base interactions energy: -178.707
where: short stacking energy: -65.017
Base-Backbone interact. energy: 0.302
local terms energy: -78.218518
where:
bonds (distance) C4'-P energy: -16.840
bonds (distance) P-C4' energy: -11.668
flat angles C4'-P-C4' energy: -22.403
flat angles P-C4'-P energy: -14.839
tors. eta vs tors. theta energy: -12.469
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: 88
Temperature: 1.157143
Total energy: -289.687877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.687877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.922612 (E_RNA)
where:
Base-Base interactions energy: -193.688
where: short stacking energy: -84.163
Base-Backbone interact. energy: -1.132
local terms energy: -95.102267
where:
bonds (distance) C4'-P energy: -17.003
bonds (distance) P-C4' energy: -20.329
flat angles C4'-P-C4' energy: -23.165
flat angles P-C4'-P energy: -11.112
tors. eta vs tors. theta energy: -23.492
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: 6, replica: 1
=====================================
Write number: 88
Temperature: 1.221429
Total energy: -250.383084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.383084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.468021 (E_RNA)
where:
Base-Base interactions energy: -169.468
where: short stacking energy: -52.905
Base-Backbone interact. energy: 0.282
local terms energy: -81.281938
where:
bonds (distance) C4'-P energy: -20.127
bonds (distance) P-C4' energy: -20.382
flat angles C4'-P-C4' energy: -14.142
flat angles P-C4'-P energy: -12.467
tors. eta vs tors. theta energy: -14.164
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: 7, replica: 4
=====================================
Write number: 88
Temperature: 1.285714
Total energy: -226.322738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.322738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.686442 (E_RNA)
where:
Base-Base interactions energy: -156.971
where: short stacking energy: -60.908
Base-Backbone interact. energy: 0.319
local terms energy: -72.034363
where:
bonds (distance) C4'-P energy: -15.439
bonds (distance) P-C4' energy: -13.570
flat angles C4'-P-C4' energy: -20.063
flat angles P-C4'-P energy: -13.180
tors. eta vs tors. theta energy: -9.782
Dist. restrs. and SS energy: 2.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -196.057001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.057001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.893194 (E_RNA)
where:
Base-Base interactions energy: -133.380
where: short stacking energy: -56.858
Base-Backbone interact. energy: -0.415
local terms energy: -69.098498
where:
bonds (distance) C4'-P energy: -19.591
bonds (distance) P-C4' energy: -14.847
flat angles C4'-P-C4' energy: -13.217
flat angles P-C4'-P energy: -6.969
tors. eta vs tors. theta energy: -14.475
Dist. restrs. and SS energy: 6.836 (S_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: -334.366094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.366094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.469040 (E_RNA)
where:
Base-Base interactions energy: -242.394
where: short stacking energy: -97.855
Base-Backbone interact. energy: -0.587
local terms energy: -91.488153
where:
bonds (distance) C4'-P energy: -13.043
bonds (distance) P-C4' energy: -23.043
flat angles C4'-P-C4' energy: -17.491
flat angles P-C4'-P energy: -15.626
tors. eta vs tors. theta energy: -22.285
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 89
Temperature: 0.964286
Total energy: -293.732920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.732920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.941199 (E_RNA)
where:
Base-Base interactions energy: -218.035
where: short stacking energy: -77.999
Base-Backbone interact. energy: -0.309
local terms energy: -75.597868
where:
bonds (distance) C4'-P energy: -17.865
bonds (distance) P-C4' energy: -17.655
flat angles C4'-P-C4' energy: -16.117
flat angles P-C4'-P energy: -9.616
tors. eta vs tors. theta energy: -14.344
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: 7
=====================================
Write number: 89
Temperature: 1.028571
Total energy: -267.500778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.500778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.505968 (E_RNA)
where:
Base-Base interactions energy: -193.166
where: short stacking energy: -70.761
Base-Backbone interact. energy: -0.308
local terms energy: -74.031670
where:
bonds (distance) C4'-P energy: -18.809
bonds (distance) P-C4' energy: -16.658
flat angles C4'-P-C4' energy: -17.019
flat angles P-C4'-P energy: -11.207
tors. eta vs tors. theta energy: -10.339
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: 3
=====================================
Write number: 89
Temperature: 1.092857
Total energy: -302.219331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.219331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.315184 (E_RNA)
where:
Base-Base interactions energy: -220.736
where: short stacking energy: -91.485
Base-Backbone interact. energy: 4.238
local terms energy: -85.817489
where:
bonds (distance) C4'-P energy: -19.421
bonds (distance) P-C4' energy: -15.816
flat angles C4'-P-C4' energy: -18.276
flat angles P-C4'-P energy: -10.396
tors. eta vs tors. theta energy: -21.909
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 89
Temperature: 1.157143
Total energy: -260.810818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.810818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.130801 (E_RNA)
where:
Base-Base interactions energy: -184.553
where: short stacking energy: -74.691
Base-Backbone interact. energy: -0.642
local terms energy: -75.936146
where:
bonds (distance) C4'-P energy: -19.847
bonds (distance) P-C4' energy: -21.185
flat angles C4'-P-C4' energy: -11.594
flat angles P-C4'-P energy: -8.010
tors. eta vs tors. theta energy: -15.301
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: 1
=====================================
Write number: 89
Temperature: 1.221429
Total energy: -241.369061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.369061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.959889 (E_RNA)
where:
Base-Base interactions energy: -172.223
where: short stacking energy: -62.789
Base-Backbone interact. energy: -0.114
local terms energy: -69.623026
where:
bonds (distance) C4'-P energy: -16.088
bonds (distance) P-C4' energy: -17.419
flat angles C4'-P-C4' energy: -12.658
flat angles P-C4'-P energy: -12.048
tors. eta vs tors. theta energy: -11.411
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 89
Temperature: 1.285714
Total energy: -225.472176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.472176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.180605 (E_RNA)
where:
Base-Base interactions energy: -162.566
where: short stacking energy: -54.698
Base-Backbone interact. energy: 0.756
local terms energy: -69.370475
where:
bonds (distance) C4'-P energy: -15.244
bonds (distance) P-C4' energy: -14.283
flat angles C4'-P-C4' energy: -18.945
flat angles P-C4'-P energy: -11.478
tors. eta vs tors. theta energy: -9.420
Dist. restrs. and SS energy: 5.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -228.286063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.286063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.530378 (E_RNA)
where:
Base-Base interactions energy: -157.467
where: short stacking energy: -76.809
Base-Backbone interact. energy: -0.213
local terms energy: -77.850623
where:
bonds (distance) C4'-P energy: -17.216
bonds (distance) P-C4' energy: -13.694
flat angles C4'-P-C4' energy: -17.183
flat angles P-C4'-P energy: -15.277
tors. eta vs tors. theta energy: -14.480
Dist. restrs. and SS energy: 7.244 (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: 8
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -336.584257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.584257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.588782 (E_RNA)
where:
Base-Base interactions energy: -241.713
where: short stacking energy: -94.889
Base-Backbone interact. energy: 0.148
local terms energy: -95.023748
where:
bonds (distance) C4'-P energy: -19.267
bonds (distance) P-C4' energy: -22.302
flat angles C4'-P-C4' energy: -12.252
flat angles P-C4'-P energy: -16.383
tors. eta vs tors. theta energy: -24.819
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: 90
Temperature: 0.964286
Total energy: -297.082922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.082922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.305673 (E_RNA)
where:
Base-Base interactions energy: -211.749
where: short stacking energy: -81.040
Base-Backbone interact. energy: -0.439
local terms energy: -85.117930
where:
bonds (distance) C4'-P energy: -16.120
bonds (distance) P-C4' energy: -20.263
flat angles C4'-P-C4' energy: -18.188
flat angles P-C4'-P energy: -16.642
tors. eta vs tors. theta energy: -13.906
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: 3
=====================================
Write number: 90
Temperature: 1.028571
Total energy: -304.668296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.668296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.863611 (E_RNA)
where:
Base-Base interactions energy: -221.574
where: short stacking energy: -92.697
Base-Backbone interact. energy: -0.940
local terms energy: -82.350474
where:
bonds (distance) C4'-P energy: -19.514
bonds (distance) P-C4' energy: -13.808
flat angles C4'-P-C4' energy: -19.555
flat angles P-C4'-P energy: -11.379
tors. eta vs tors. theta energy: -18.093
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 90
Temperature: 1.092857
Total energy: -271.024583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.024583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.028404 (E_RNA)
where:
Base-Base interactions energy: -191.978
where: short stacking energy: -69.872
Base-Backbone interact. energy: -0.826
local terms energy: -78.224537
where:
bonds (distance) C4'-P energy: -16.999
bonds (distance) P-C4' energy: -18.924
flat angles C4'-P-C4' energy: -18.210
flat angles P-C4'-P energy: -12.203
tors. eta vs tors. theta energy: -11.889
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: 90
Temperature: 1.157143
Total energy: -257.005796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.005796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.478642 (E_RNA)
where:
Base-Base interactions energy: -178.300
where: short stacking energy: -66.313
Base-Backbone interact. energy: 2.442
local terms energy: -81.619857
where:
bonds (distance) C4'-P energy: -15.000
bonds (distance) P-C4' energy: -17.880
flat angles C4'-P-C4' energy: -18.826
flat angles P-C4'-P energy: -12.190
tors. eta vs tors. theta energy: -17.724
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 90
Temperature: 1.221429
Total energy: -245.334287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.334287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.921579 (E_RNA)
where:
Base-Base interactions energy: -165.373
where: short stacking energy: -62.777
Base-Backbone interact. energy: -0.460
local terms energy: -82.089219
where:
bonds (distance) C4'-P energy: -20.865
bonds (distance) P-C4' energy: -20.592
flat angles C4'-P-C4' energy: -16.933
flat angles P-C4'-P energy: -8.591
tors. eta vs tors. theta energy: -15.107
Dist. restrs. and SS energy: 2.587 (S_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: 90
Temperature: 1.285714
Total energy: -209.930985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.930985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.212163 (E_RNA)
where:
Base-Base interactions energy: -144.747
where: short stacking energy: -56.948
Base-Backbone interact. energy: -0.158
local terms energy: -70.307379
where:
bonds (distance) C4'-P energy: -13.067
bonds (distance) P-C4' energy: -19.017
flat angles C4'-P-C4' energy: -18.584
flat angles P-C4'-P energy: -11.624
tors. eta vs tors. theta energy: -8.015
Dist. restrs. and SS energy: 5.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -218.918362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.918362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.613959 (E_RNA)
where:
Base-Base interactions energy: -148.214
where: short stacking energy: -56.779
Base-Backbone interact. energy: -0.559
local terms energy: -70.841501
where:
bonds (distance) C4'-P energy: -16.361
bonds (distance) P-C4' energy: -20.483
flat angles C4'-P-C4' energy: -11.783
flat angles P-C4'-P energy: -14.135
tors. eta vs tors. theta energy: -8.080
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -339.210972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.210972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.254438 (E_RNA)
where:
Base-Base interactions energy: -248.387
where: short stacking energy: -104.227
Base-Backbone interact. energy: -0.862
local terms energy: -90.005771
where:
bonds (distance) C4'-P energy: -18.648
bonds (distance) P-C4' energy: -12.254
flat angles C4'-P-C4' energy: -19.213
flat angles P-C4'-P energy: -13.987
tors. eta vs tors. theta energy: -25.904
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: 3
=====================================
Write number: 91
Temperature: 0.964286
Total energy: -302.939173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.939173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.003658 (E_RNA)
where:
Base-Base interactions energy: -220.487
where: short stacking energy: -90.036
Base-Backbone interact. energy: 0.056
local terms energy: -82.571910
where:
bonds (distance) C4'-P energy: -17.674
bonds (distance) P-C4' energy: -16.304
flat angles C4'-P-C4' energy: -18.023
flat angles P-C4'-P energy: -8.856
tors. eta vs tors. theta energy: -21.716
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: 2
=====================================
Write number: 91
Temperature: 1.028571
Total energy: -287.221708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.221708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.248759 (E_RNA)
where:
Base-Base interactions energy: -211.274
where: short stacking energy: -73.746
Base-Backbone interact. energy: -0.643
local terms energy: -75.332029
where:
bonds (distance) C4'-P energy: -16.330
bonds (distance) P-C4' energy: -16.608
flat angles C4'-P-C4' energy: -15.222
flat angles P-C4'-P energy: -14.895
tors. eta vs tors. theta energy: -12.277
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: 6
=====================================
Write number: 91
Temperature: 1.092857
Total energy: -263.447952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.447952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.447952 (E_RNA)
where:
Base-Base interactions energy: -185.325
where: short stacking energy: -68.848
Base-Backbone interact. energy: 0.956
local terms energy: -79.079337
where:
bonds (distance) C4'-P energy: -19.104
bonds (distance) P-C4' energy: -15.249
flat angles C4'-P-C4' energy: -17.962
flat angles P-C4'-P energy: -11.578
tors. eta vs tors. theta energy: -15.186
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: 91
Temperature: 1.157143
Total energy: -287.471739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.471739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.576258 (E_RNA)
where:
Base-Base interactions energy: -207.026
where: short stacking energy: -79.327
Base-Backbone interact. energy: -0.805
local terms energy: -79.745199
where:
bonds (distance) C4'-P energy: -13.536
bonds (distance) P-C4' energy: -15.691
flat angles C4'-P-C4' energy: -16.554
flat angles P-C4'-P energy: -13.203
tors. eta vs tors. theta energy: -20.761
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: 1
=====================================
Write number: 91
Temperature: 1.221429
Total energy: -266.149869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.149869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.398635 (E_RNA)
where:
Base-Base interactions energy: -187.767
where: short stacking energy: -74.431
Base-Backbone interact. energy: 0.256
local terms energy: -79.888338
where:
bonds (distance) C4'-P energy: -14.665
bonds (distance) P-C4' energy: -20.238
flat angles C4'-P-C4' energy: -15.914
flat angles P-C4'-P energy: -11.359
tors. eta vs tors. theta energy: -17.712
Dist. restrs. and SS energy: 1.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 91
Temperature: 1.285714
Total energy: -224.630781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.630781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.886300 (E_RNA)
where:
Base-Base interactions energy: -158.273
where: short stacking energy: -63.849
Base-Backbone interact. energy: -0.769
local terms energy: -70.843975
where:
bonds (distance) C4'-P energy: -13.875
bonds (distance) P-C4' energy: -19.122
flat angles C4'-P-C4' energy: -16.350
flat angles P-C4'-P energy: -12.667
tors. eta vs tors. theta energy: -8.829
Dist. restrs. and SS energy: 5.256 (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: 4
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -229.011967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.011967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.358831 (E_RNA)
where:
Base-Base interactions energy: -170.460
where: short stacking energy: -65.096
Base-Backbone interact. energy: 9.132
local terms energy: -68.030987
where:
bonds (distance) C4'-P energy: -15.638
bonds (distance) P-C4' energy: -20.218
flat angles C4'-P-C4' energy: -15.926
flat angles P-C4'-P energy: -6.825
tors. eta vs tors. theta energy: -9.423
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: 3
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -318.416384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.416384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.435299 (E_RNA)
where:
Base-Base interactions energy: -226.999
where: short stacking energy: -90.037
Base-Backbone interact. energy: 0.238
local terms energy: -91.674576
where:
bonds (distance) C4'-P energy: -20.358
bonds (distance) P-C4' energy: -15.742
flat angles C4'-P-C4' energy: -23.474
flat angles P-C4'-P energy: -11.701
tors. eta vs tors. theta energy: -20.400
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: 92
Temperature: 0.964286
Total energy: -329.682536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.682536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.741101 (E_RNA)
where:
Base-Base interactions energy: -240.170
where: short stacking energy: -95.307
Base-Backbone interact. energy: -0.268
local terms energy: -89.303462
where:
bonds (distance) C4'-P energy: -17.395
bonds (distance) P-C4' energy: -13.860
flat angles C4'-P-C4' energy: -20.769
flat angles P-C4'-P energy: -13.190
tors. eta vs tors. theta energy: -24.089
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 92
Temperature: 1.028571
Total energy: -296.327576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.327576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.327576 (E_RNA)
where:
Base-Base interactions energy: -216.393
where: short stacking energy: -82.701
Base-Backbone interact. energy: -0.273
local terms energy: -79.661631
where:
bonds (distance) C4'-P energy: -18.176
bonds (distance) P-C4' energy: -19.121
flat angles C4'-P-C4' energy: -15.568
flat angles P-C4'-P energy: -11.986
tors. eta vs tors. theta energy: -14.810
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: 92
Temperature: 1.092857
Total energy: -257.330289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.330289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.625730 (E_RNA)
where:
Base-Base interactions energy: -176.652
where: short stacking energy: -65.508
Base-Backbone interact. energy: -0.730
local terms energy: -80.243256
where:
bonds (distance) C4'-P energy: -16.429
bonds (distance) P-C4' energy: -18.621
flat angles C4'-P-C4' energy: -14.209
flat angles P-C4'-P energy: -14.897
tors. eta vs tors. theta energy: -16.088
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 92
Temperature: 1.157143
Total energy: -256.317535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.317535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.832581 (E_RNA)
where:
Base-Base interactions energy: -177.060
where: short stacking energy: -66.447
Base-Backbone interact. energy: -0.128
local terms energy: -80.645028
where:
bonds (distance) C4'-P energy: -17.811
bonds (distance) P-C4' energy: -21.215
flat angles C4'-P-C4' energy: -13.965
flat angles P-C4'-P energy: -12.003
tors. eta vs tors. theta energy: -15.651
Dist. restrs. and SS energy: 1.515 (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: 7
=====================================
Write number: 92
Temperature: 1.221429
Total energy: -289.969745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.969745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.049430 (E_RNA)
where:
Base-Base interactions energy: -212.969
where: short stacking energy: -82.261
Base-Backbone interact. energy: -0.417
local terms energy: -76.664284
where:
bonds (distance) C4'-P energy: -10.956
bonds (distance) P-C4' energy: -19.214
flat angles C4'-P-C4' energy: -17.747
flat angles P-C4'-P energy: -8.540
tors. eta vs tors. theta energy: -20.208
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: 4
=====================================
Write number: 92
Temperature: 1.285714
Total energy: -227.144140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.144140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.162332 (E_RNA)
where:
Base-Base interactions energy: -169.984
where: short stacking energy: -57.883
Base-Backbone interact. energy: -0.910
local terms energy: -56.268573
where:
bonds (distance) C4'-P energy: -16.419
bonds (distance) P-C4' energy: -10.121
flat angles C4'-P-C4' energy: -11.329
flat angles P-C4'-P energy: -13.060
tors. eta vs tors. theta energy: -5.340
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: 5
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -201.424061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.424061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.331893 (E_RNA)
where:
Base-Base interactions energy: -132.791
where: short stacking energy: -52.811
Base-Backbone interact. energy: -0.990
local terms energy: -81.551704
where:
bonds (distance) C4'-P energy: -19.058
bonds (distance) P-C4' energy: -14.353
flat angles C4'-P-C4' energy: -19.179
flat angles P-C4'-P energy: -14.114
tors. eta vs tors. theta energy: -14.847
Dist. restrs. and SS energy: 13.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -321.823961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.823961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.890607 (E_RNA)
where:
Base-Base interactions energy: -228.782
where: short stacking energy: -95.421
Base-Backbone interact. energy: -0.150
local terms energy: -92.959386
where:
bonds (distance) C4'-P energy: -20.093
bonds (distance) P-C4' energy: -18.352
flat angles C4'-P-C4' energy: -21.115
flat angles P-C4'-P energy: -10.531
tors. eta vs tors. theta energy: -22.869
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: 8
=====================================
Write number: 93
Temperature: 0.964286
Total energy: -327.375185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.375185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.499449 (E_RNA)
where:
Base-Base interactions energy: -234.192
where: short stacking energy: -93.307
Base-Backbone interact. energy: -0.182
local terms energy: -93.125196
where:
bonds (distance) C4'-P energy: -15.463
bonds (distance) P-C4' energy: -19.971
flat angles C4'-P-C4' energy: -20.698
flat angles P-C4'-P energy: -13.017
tors. eta vs tors. theta energy: -23.976
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: 93
Temperature: 1.028571
Total energy: -288.351871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.351871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.352372 (E_RNA)
where:
Base-Base interactions energy: -205.073
where: short stacking energy: -68.131
Base-Backbone interact. energy: 0.870
local terms energy: -84.149494
where:
bonds (distance) C4'-P energy: -17.372
bonds (distance) P-C4' energy: -20.960
flat angles C4'-P-C4' energy: -20.604
flat angles P-C4'-P energy: -12.974
tors. eta vs tors. theta energy: -12.240
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 93
Temperature: 1.092857
Total energy: -262.660746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.660746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.266660 (E_RNA)
where:
Base-Base interactions energy: -184.706
where: short stacking energy: -68.943
Base-Backbone interact. energy: -0.735
local terms energy: -77.825425
where:
bonds (distance) C4'-P energy: -18.428
bonds (distance) P-C4' energy: -17.503
flat angles C4'-P-C4' energy: -19.289
flat angles P-C4'-P energy: -13.118
tors. eta vs tors. theta energy: -9.488
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 93
Temperature: 1.157143
Total energy: -267.530708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.530708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.918418 (E_RNA)
where:
Base-Base interactions energy: -186.696
where: short stacking energy: -72.041
Base-Backbone interact. energy: -0.858
local terms energy: -80.364620
where:
bonds (distance) C4'-P energy: -17.870
bonds (distance) P-C4' energy: -14.892
flat angles C4'-P-C4' energy: -16.589
flat angles P-C4'-P energy: -13.326
tors. eta vs tors. theta energy: -17.687
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 93
Temperature: 1.221429
Total energy: -281.520792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.520792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.841931 (E_RNA)
where:
Base-Base interactions energy: -192.285
where: short stacking energy: -71.394
Base-Backbone interact. energy: -0.541
local terms energy: -89.015728
where:
bonds (distance) C4'-P energy: -18.913
bonds (distance) P-C4' energy: -21.252
flat angles C4'-P-C4' energy: -18.665
flat angles P-C4'-P energy: -12.826
tors. eta vs tors. theta energy: -17.360
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 93
Temperature: 1.285714
Total energy: -224.609666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.609666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.631614 (E_RNA)
where:
Base-Base interactions energy: -161.260
where: short stacking energy: -56.839
Base-Backbone interact. energy: -0.407
local terms energy: -62.965363
where:
bonds (distance) C4'-P energy: -18.625
bonds (distance) P-C4' energy: -14.862
flat angles C4'-P-C4' energy: -9.427
flat angles P-C4'-P energy: -12.778
tors. eta vs tors. theta energy: -7.274
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: 5
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -180.765149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.765149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.136672 (E_RNA)
where:
Base-Base interactions energy: -129.217
where: short stacking energy: -51.006
Base-Backbone interact. energy: -1.242
local terms energy: -58.677603
where:
bonds (distance) C4'-P energy: -16.205
bonds (distance) P-C4' energy: -11.683
flat angles C4'-P-C4' energy: -10.794
flat angles P-C4'-P energy: -8.634
tors. eta vs tors. theta energy: -11.361
Dist. restrs. and SS energy: 8.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -338.380270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.380270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.408453 (E_RNA)
where:
Base-Base interactions energy: -238.769
where: short stacking energy: -92.590
Base-Backbone interact. energy: -0.513
local terms energy: -99.126203
where:
bonds (distance) C4'-P energy: -22.896
bonds (distance) P-C4' energy: -21.675
flat angles C4'-P-C4' energy: -17.651
flat angles P-C4'-P energy: -14.981
tors. eta vs tors. theta energy: -21.923
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: 3
=====================================
Write number: 94
Temperature: 0.964286
Total energy: -311.815584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.815584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.907554 (E_RNA)
where:
Base-Base interactions energy: -225.644
where: short stacking energy: -93.667
Base-Backbone interact. energy: 0.186
local terms energy: -86.449578
where:
bonds (distance) C4'-P energy: -16.574
bonds (distance) P-C4' energy: -17.522
flat angles C4'-P-C4' energy: -21.347
flat angles P-C4'-P energy: -9.116
tors. eta vs tors. theta energy: -21.891
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: 2
=====================================
Write number: 94
Temperature: 1.028571
Total energy: -300.371315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.371315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.427610 (E_RNA)
where:
Base-Base interactions energy: -221.355
where: short stacking energy: -86.148
Base-Backbone interact. energy: -0.463
local terms energy: -78.610112
where:
bonds (distance) C4'-P energy: -18.131
bonds (distance) P-C4' energy: -20.122
flat angles C4'-P-C4' energy: -19.007
flat angles P-C4'-P energy: -10.000
tors. eta vs tors. theta energy: -11.350
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: 94
Temperature: 1.092857
Total energy: -258.633297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.633297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.079243 (E_RNA)
where:
Base-Base interactions energy: -187.619
where: short stacking energy: -64.201
Base-Backbone interact. energy: -0.293
local terms energy: -71.167403
where:
bonds (distance) C4'-P energy: -16.839
bonds (distance) P-C4' energy: -9.991
flat angles C4'-P-C4' energy: -16.313
flat angles P-C4'-P energy: -14.387
tors. eta vs tors. theta energy: -13.638
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 94
Temperature: 1.157143
Total energy: -272.354076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.354076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.591776 (E_RNA)
where:
Base-Base interactions energy: -190.674
where: short stacking energy: -68.277
Base-Backbone interact. energy: 0.492
local terms energy: -82.410390
where:
bonds (distance) C4'-P energy: -16.941
bonds (distance) P-C4' energy: -15.361
flat angles C4'-P-C4' energy: -19.011
flat angles P-C4'-P energy: -17.226
tors. eta vs tors. theta energy: -13.871
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 94
Temperature: 1.221429
Total energy: -268.606426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.606426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.978916 (E_RNA)
where:
Base-Base interactions energy: -196.267
where: short stacking energy: -77.261
Base-Backbone interact. energy: -0.576
local terms energy: -72.136207
where:
bonds (distance) C4'-P energy: -7.689
bonds (distance) P-C4' energy: -19.717
flat angles C4'-P-C4' energy: -11.509
flat angles P-C4'-P energy: -11.307
tors. eta vs tors. theta energy: -21.913
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: 4
=====================================
Write number: 94
Temperature: 1.285714
Total energy: -213.494688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.494688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.992274 (E_RNA)
where:
Base-Base interactions energy: -144.745
where: short stacking energy: -49.054
Base-Backbone interact. energy: -0.729
local terms energy: -68.517868
where:
bonds (distance) C4'-P energy: -12.689
bonds (distance) P-C4' energy: -20.587
flat angles C4'-P-C4' energy: -12.166
flat angles P-C4'-P energy: -13.444
tors. eta vs tors. theta energy: -9.632
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: 8, replica: 5
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -183.862317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.862317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.894728 (E_RNA)
where:
Base-Base interactions energy: -131.323
where: short stacking energy: -50.854
Base-Backbone interact. energy: -0.165
local terms energy: -59.406442
where:
bonds (distance) C4'-P energy: -20.469
bonds (distance) P-C4' energy: -8.971
flat angles C4'-P-C4' energy: -18.550
flat angles P-C4'-P energy: -4.980
tors. eta vs tors. theta energy: -6.436
Dist. restrs. and SS energy: 7.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -334.181244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.181244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.370996 (E_RNA)
where:
Base-Base interactions energy: -237.442
where: short stacking energy: -90.623
Base-Backbone interact. energy: -0.437
local terms energy: -96.491390
where:
bonds (distance) C4'-P energy: -16.419
bonds (distance) P-C4' energy: -21.688
flat angles C4'-P-C4' energy: -21.661
flat angles P-C4'-P energy: -14.417
tors. eta vs tors. theta energy: -22.307
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: 2, replica: 2
=====================================
Write number: 95
Temperature: 0.964286
Total energy: -305.084229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.084229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.159655 (E_RNA)
where:
Base-Base interactions energy: -224.326
where: short stacking energy: -79.704
Base-Backbone interact. energy: -0.306
local terms energy: -80.527785
where:
bonds (distance) C4'-P energy: -16.463
bonds (distance) P-C4' energy: -22.094
flat angles C4'-P-C4' energy: -16.997
flat angles P-C4'-P energy: -7.974
tors. eta vs tors. theta energy: -17.000
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: 3
=====================================
Write number: 95
Temperature: 1.028571
Total energy: -317.072185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.072185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.072185 (E_RNA)
where:
Base-Base interactions energy: -228.774
where: short stacking energy: -93.195
Base-Backbone interact. energy: 0.697
local terms energy: -88.995652
where:
bonds (distance) C4'-P energy: -18.743
bonds (distance) P-C4' energy: -21.983
flat angles C4'-P-C4' energy: -14.639
flat angles P-C4'-P energy: -11.510
tors. eta vs tors. theta energy: -22.121
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: 95
Temperature: 1.092857
Total energy: -273.332381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.332381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.380473 (E_RNA)
where:
Base-Base interactions energy: -192.549
where: short stacking energy: -75.601
Base-Backbone interact. energy: 0.372
local terms energy: -81.203488
where:
bonds (distance) C4'-P energy: -20.101
bonds (distance) P-C4' energy: -17.767
flat angles C4'-P-C4' energy: -16.816
flat angles P-C4'-P energy: -8.773
tors. eta vs tors. theta energy: -17.747
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: 1
=====================================
Write number: 95
Temperature: 1.157143
Total energy: -265.012164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.012164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.393305 (E_RNA)
where:
Base-Base interactions energy: -185.314
where: short stacking energy: -68.562
Base-Backbone interact. energy: 0.150
local terms energy: -80.229343
where:
bonds (distance) C4'-P energy: -18.135
bonds (distance) P-C4' energy: -20.224
flat angles C4'-P-C4' energy: -18.412
flat angles P-C4'-P energy: -11.579
tors. eta vs tors. theta energy: -11.880
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: 6, replica: 7
=====================================
Write number: 95
Temperature: 1.221429
Total energy: -258.102450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.102450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.183701 (E_RNA)
where:
Base-Base interactions energy: -186.795
where: short stacking energy: -81.917
Base-Backbone interact. energy: -0.010
local terms energy: -76.379080
where:
bonds (distance) C4'-P energy: -16.846
bonds (distance) P-C4' energy: -9.540
flat angles C4'-P-C4' energy: -16.559
flat angles P-C4'-P energy: -14.622
tors. eta vs tors. theta energy: -18.811
Dist. restrs. and SS energy: 5.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 95
Temperature: 1.285714
Total energy: -221.083954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.083954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.419016 (E_RNA)
where:
Base-Base interactions energy: -155.094
where: short stacking energy: -55.512
Base-Backbone interact. energy: 0.266
local terms energy: -66.590832
where:
bonds (distance) C4'-P energy: -18.573
bonds (distance) P-C4' energy: -22.846
flat angles C4'-P-C4' energy: -11.773
flat angles P-C4'-P energy: -8.178
tors. eta vs tors. theta energy: -5.223
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: 8, replica: 5
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -190.024396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.024396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.317030 (E_RNA)
where:
Base-Base interactions energy: -119.014
where: short stacking energy: -48.737
Base-Backbone interact. energy: 0.396
local terms energy: -79.699174
where:
bonds (distance) C4'-P energy: -13.897
bonds (distance) P-C4' energy: -19.967
flat angles C4'-P-C4' energy: -15.612
flat angles P-C4'-P energy: -14.507
tors. eta vs tors. theta energy: -15.716
Dist. restrs. and SS energy: 8.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -338.047846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.047846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.196268 (E_RNA)
where:
Base-Base interactions energy: -240.945
where: short stacking energy: -91.785
Base-Backbone interact. energy: -0.453
local terms energy: -96.798592
where:
bonds (distance) C4'-P energy: -16.279
bonds (distance) P-C4' energy: -22.440
flat angles C4'-P-C4' energy: -20.490
flat angles P-C4'-P energy: -14.155
tors. eta vs tors. theta energy: -23.435
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 96
Temperature: 0.964286
Total energy: -300.909880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.909880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.968687 (E_RNA)
where:
Base-Base interactions energy: -217.171
where: short stacking energy: -82.111
Base-Backbone interact. energy: -2.140
local terms energy: -81.657749
where:
bonds (distance) C4'-P energy: -13.526
bonds (distance) P-C4' energy: -18.895
flat angles C4'-P-C4' energy: -19.581
flat angles P-C4'-P energy: -11.484
tors. eta vs tors. theta energy: -18.172
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: 3
=====================================
Write number: 96
Temperature: 1.028571
Total energy: -313.086330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.086330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.203478 (E_RNA)
where:
Base-Base interactions energy: -227.527
where: short stacking energy: -87.646
Base-Backbone interact. energy: 1.126
local terms energy: -86.803312
where:
bonds (distance) C4'-P energy: -18.595
bonds (distance) P-C4' energy: -16.700
flat angles C4'-P-C4' energy: -19.485
flat angles P-C4'-P energy: -11.333
tors. eta vs tors. theta energy: -20.690
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: 96
Temperature: 1.092857
Total energy: -262.876326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.876326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.990234 (E_RNA)
where:
Base-Base interactions energy: -182.445
where: short stacking energy: -63.647
Base-Backbone interact. energy: 1.908
local terms energy: -82.453144
where:
bonds (distance) C4'-P energy: -16.540
bonds (distance) P-C4' energy: -16.230
flat angles C4'-P-C4' energy: -19.627
flat angles P-C4'-P energy: -15.893
tors. eta vs tors. theta energy: -14.163
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: 96
Temperature: 1.157143
Total energy: -270.638282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.638282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.882005 (E_RNA)
where:
Base-Base interactions energy: -193.854
where: short stacking energy: -78.645
Base-Backbone interact. energy: -0.189
local terms energy: -76.838781
where:
bonds (distance) C4'-P energy: -17.748
bonds (distance) P-C4' energy: -13.740
flat angles C4'-P-C4' energy: -17.013
flat angles P-C4'-P energy: -13.364
tors. eta vs tors. theta energy: -14.973
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 96
Temperature: 1.221429
Total energy: -241.539652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.539652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.452654 (E_RNA)
where:
Base-Base interactions energy: -175.420
where: short stacking energy: -74.724
Base-Backbone interact. energy: -0.364
local terms energy: -68.668553
where:
bonds (distance) C4'-P energy: -14.623
bonds (distance) P-C4' energy: -13.628
flat angles C4'-P-C4' energy: -15.513
flat angles P-C4'-P energy: -5.972
tors. eta vs tors. theta energy: -18.932
Dist. restrs. and SS energy: 2.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 96
Temperature: 1.285714
Total energy: -205.572747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.572747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.891301 (E_RNA)
where:
Base-Base interactions energy: -135.382
where: short stacking energy: -44.162
Base-Backbone interact. energy: -0.328
local terms energy: -72.181401
where:
bonds (distance) C4'-P energy: -17.141
bonds (distance) P-C4' energy: -19.484
flat angles C4'-P-C4' energy: -15.013
flat angles P-C4'-P energy: -14.348
tors. eta vs tors. theta energy: -6.195
Dist. restrs. and SS energy: 2.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -193.098744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.098744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.790050 (E_RNA)
where:
Base-Base interactions energy: -133.100
where: short stacking energy: -52.262
Base-Backbone interact. energy: -0.764
local terms energy: -63.926067
where:
bonds (distance) C4'-P energy: -7.383
bonds (distance) P-C4' energy: -15.012
flat angles C4'-P-C4' energy: -18.372
flat angles P-C4'-P energy: -12.671
tors. eta vs tors. theta energy: -10.488
Dist. restrs. and SS energy: 4.691 (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: 8
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -341.067509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.067509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.213378 (E_RNA)
where:
Base-Base interactions energy: -244.710
where: short stacking energy: -101.721
Base-Backbone interact. energy: -0.206
local terms energy: -96.296670
where:
bonds (distance) C4'-P energy: -21.147
bonds (distance) P-C4' energy: -19.750
flat angles C4'-P-C4' energy: -19.246
flat angles P-C4'-P energy: -12.456
tors. eta vs tors. theta energy: -23.698
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: 3
=====================================
Write number: 97
Temperature: 0.964286
Total energy: -314.163814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.163814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.292015 (E_RNA)
where:
Base-Base interactions energy: -221.849
where: short stacking energy: -81.767
Base-Backbone interact. energy: 0.191
local terms energy: -92.634296
where:
bonds (distance) C4'-P energy: -22.331
bonds (distance) P-C4' energy: -23.325
flat angles C4'-P-C4' energy: -16.773
flat angles P-C4'-P energy: -10.286
tors. eta vs tors. theta energy: -19.920
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: 2
=====================================
Write number: 97
Temperature: 1.028571
Total energy: -300.416115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.416115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.485295 (E_RNA)
where:
Base-Base interactions energy: -220.702
where: short stacking energy: -81.727
Base-Backbone interact. energy: -1.330
local terms energy: -78.453464
where:
bonds (distance) C4'-P energy: -19.339
bonds (distance) P-C4' energy: -16.046
flat angles C4'-P-C4' energy: -15.325
flat angles P-C4'-P energy: -12.206
tors. eta vs tors. theta energy: -15.539
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: 97
Temperature: 1.092857
Total energy: -283.599982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.599982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.738083 (E_RNA)
where:
Base-Base interactions energy: -207.359
where: short stacking energy: -81.282
Base-Backbone interact. energy: 0.616
local terms energy: -76.995176
where:
bonds (distance) C4'-P energy: -12.818
bonds (distance) P-C4' energy: -16.390
flat angles C4'-P-C4' energy: -18.943
flat angles P-C4'-P energy: -12.085
tors. eta vs tors. theta energy: -16.760
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: 6
=====================================
Write number: 97
Temperature: 1.157143
Total energy: -259.116947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.116947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.474052 (E_RNA)
where:
Base-Base interactions energy: -184.210
where: short stacking energy: -69.005
Base-Backbone interact. energy: 0.855
local terms energy: -76.118708
where:
bonds (distance) C4'-P energy: -18.854
bonds (distance) P-C4' energy: -20.055
flat angles C4'-P-C4' energy: -14.215
flat angles P-C4'-P energy: -10.649
tors. eta vs tors. theta energy: -12.346
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: 4
=====================================
Write number: 97
Temperature: 1.221429
Total energy: -221.786958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.786958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.350340 (E_RNA)
where:
Base-Base interactions energy: -162.970
where: short stacking energy: -61.553
Base-Backbone interact. energy: -0.257
local terms energy: -59.123237
where:
bonds (distance) C4'-P energy: -11.377
bonds (distance) P-C4' energy: -14.842
flat angles C4'-P-C4' energy: -13.941
flat angles P-C4'-P energy: -13.101
tors. eta vs tors. theta energy: -5.863
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 97
Temperature: 1.285714
Total energy: -226.152971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.152971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.345295 (E_RNA)
where:
Base-Base interactions energy: -164.243
where: short stacking energy: -59.435
Base-Backbone interact. energy: -0.631
local terms energy: -63.470798
where:
bonds (distance) C4'-P energy: -15.211
bonds (distance) P-C4' energy: -8.029
flat angles C4'-P-C4' energy: -18.155
flat angles P-C4'-P energy: -13.129
tors. eta vs tors. theta energy: -8.946
Dist. restrs. and SS energy: 2.192 (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: 5
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -207.339117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.339117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.169685 (E_RNA)
where:
Base-Base interactions energy: -141.494
where: short stacking energy: -54.767
Base-Backbone interact. energy: 2.754
local terms energy: -72.430186
where:
bonds (distance) C4'-P energy: -12.775
bonds (distance) P-C4' energy: -21.167
flat angles C4'-P-C4' energy: -13.335
flat angles P-C4'-P energy: -15.543
tors. eta vs tors. theta energy: -9.609
Dist. restrs. and SS energy: 3.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -319.688129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.688129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.764124 (E_RNA)
where:
Base-Base interactions energy: -222.844
where: short stacking energy: -89.325
Base-Backbone interact. energy: -0.244
local terms energy: -96.675993
where:
bonds (distance) C4'-P energy: -22.439
bonds (distance) P-C4' energy: -20.737
flat angles C4'-P-C4' energy: -22.163
flat angles P-C4'-P energy: -13.201
tors. eta vs tors. theta energy: -18.135
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 98
Temperature: 0.964286
Total energy: -340.358533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.358533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.366357 (E_RNA)
where:
Base-Base interactions energy: -241.803
where: short stacking energy: -95.266
Base-Backbone interact. energy: -0.731
local terms energy: -97.832294
where:
bonds (distance) C4'-P energy: -15.812
bonds (distance) P-C4' energy: -19.805
flat angles C4'-P-C4' energy: -20.752
flat angles P-C4'-P energy: -17.955
tors. eta vs tors. theta energy: -23.508
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: 2
=====================================
Write number: 98
Temperature: 1.028571
Total energy: -294.960558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.960558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.065604 (E_RNA)
where:
Base-Base interactions energy: -215.269
where: short stacking energy: -83.696
Base-Backbone interact. energy: 0.405
local terms energy: -80.201968
where:
bonds (distance) C4'-P energy: -20.667
bonds (distance) P-C4' energy: -19.546
flat angles C4'-P-C4' energy: -16.762
flat angles P-C4'-P energy: -8.446
tors. eta vs tors. theta energy: -14.781
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: 98
Temperature: 1.092857
Total energy: -275.631998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.631998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.736197 (E_RNA)
where:
Base-Base interactions energy: -195.635
where: short stacking energy: -77.531
Base-Backbone interact. energy: -0.581
local terms energy: -79.519425
where:
bonds (distance) C4'-P energy: -17.075
bonds (distance) P-C4' energy: -17.379
flat angles C4'-P-C4' energy: -18.762
flat angles P-C4'-P energy: -12.543
tors. eta vs tors. theta energy: -13.760
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: 6
=====================================
Write number: 98
Temperature: 1.157143
Total energy: -259.894360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.894360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.038522 (E_RNA)
where:
Base-Base interactions energy: -186.154
where: short stacking energy: -67.402
Base-Backbone interact. energy: -1.007
local terms energy: -72.878105
where:
bonds (distance) C4'-P energy: -14.896
bonds (distance) P-C4' energy: -22.470
flat angles C4'-P-C4' energy: -14.766
flat angles P-C4'-P energy: -8.417
tors. eta vs tors. theta energy: -12.329
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: 4
=====================================
Write number: 98
Temperature: 1.221429
Total energy: -219.011937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.011937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.599496 (E_RNA)
where:
Base-Base interactions energy: -161.782
where: short stacking energy: -55.899
Base-Backbone interact. energy: -0.623
local terms energy: -57.194897
where:
bonds (distance) C4'-P energy: -12.015
bonds (distance) P-C4' energy: -14.996
flat angles C4'-P-C4' energy: -14.915
flat angles P-C4'-P energy: -8.086
tors. eta vs tors. theta energy: -7.184
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 98
Temperature: 1.285714
Total energy: -224.719934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.719934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.083408 (E_RNA)
where:
Base-Base interactions energy: -142.721
where: short stacking energy: -56.768
Base-Backbone interact. energy: -0.642
local terms energy: -84.719921
where:
bonds (distance) C4'-P energy: -23.413
bonds (distance) P-C4' energy: -19.453
flat angles C4'-P-C4' energy: -17.555
flat angles P-C4'-P energy: -12.059
tors. eta vs tors. theta energy: -12.241
Dist. restrs. and SS energy: 3.363 (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: 98
Temperature: 1.350000
Total energy: -215.435313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.435313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.654845 (E_RNA)
where:
Base-Base interactions energy: -161.097
where: short stacking energy: -56.942
Base-Backbone interact. energy: -0.832
local terms energy: -53.726591
where:
bonds (distance) C4'-P energy: -14.564
bonds (distance) P-C4' energy: -11.777
flat angles C4'-P-C4' energy: -9.611
flat angles P-C4'-P energy: -3.728
tors. eta vs tors. theta energy: -14.047
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: 1, replica: 3
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -311.550796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.550796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.846119 (E_RNA)
where:
Base-Base interactions energy: -220.594
where: short stacking energy: -91.272
Base-Backbone interact. energy: -0.398
local terms energy: -90.853925
where:
bonds (distance) C4'-P energy: -17.970
bonds (distance) P-C4' energy: -16.500
flat angles C4'-P-C4' energy: -23.838
flat angles P-C4'-P energy: -11.470
tors. eta vs tors. theta energy: -21.077
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 99
Temperature: 0.964286
Total energy: -307.869553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.869553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.937805 (E_RNA)
where:
Base-Base interactions energy: -226.942
where: short stacking energy: -81.893
Base-Backbone interact. energy: -0.347
local terms energy: -80.649065
where:
bonds (distance) C4'-P energy: -22.240
bonds (distance) P-C4' energy: -19.657
flat angles C4'-P-C4' energy: -17.356
flat angles P-C4'-P energy: -9.208
tors. eta vs tors. theta energy: -12.187
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: 8
=====================================
Write number: 99
Temperature: 1.028571
Total energy: -323.278010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.278010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.454132 (E_RNA)
where:
Base-Base interactions energy: -230.511
where: short stacking energy: -94.271
Base-Backbone interact. energy: 1.786
local terms energy: -94.729601
where:
bonds (distance) C4'-P energy: -20.689
bonds (distance) P-C4' energy: -17.735
flat angles C4'-P-C4' energy: -19.230
flat angles P-C4'-P energy: -13.021
tors. eta vs tors. theta energy: -24.054
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 99
Temperature: 1.092857
Total energy: -276.327517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.327517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.503155 (E_RNA)
where:
Base-Base interactions energy: -189.959
where: short stacking energy: -68.317
Base-Backbone interact. energy: -0.625
local terms energy: -85.918651
where:
bonds (distance) C4'-P energy: -18.565
bonds (distance) P-C4' energy: -19.701
flat angles C4'-P-C4' energy: -22.307
flat angles P-C4'-P energy: -12.989
tors. eta vs tors. theta energy: -12.356
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: 6
=====================================
Write number: 99
Temperature: 1.157143
Total energy: -255.488906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.488906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.496358 (E_RNA)
where:
Base-Base interactions energy: -178.701
where: short stacking energy: -70.045
Base-Backbone interact. energy: -0.787
local terms energy: -76.008229
where:
bonds (distance) C4'-P energy: -15.381
bonds (distance) P-C4' energy: -18.454
flat angles C4'-P-C4' energy: -15.523
flat angles P-C4'-P energy: -13.941
tors. eta vs tors. theta energy: -12.709
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 99
Temperature: 1.221429
Total energy: -243.876520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.876520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.226676 (E_RNA)
where:
Base-Base interactions energy: -180.584
where: short stacking energy: -68.739
Base-Backbone interact. energy: -0.793
local terms energy: -62.850153
where:
bonds (distance) C4'-P energy: -12.339
bonds (distance) P-C4' energy: -18.428
flat angles C4'-P-C4' energy: -18.313
flat angles P-C4'-P energy: -7.297
tors. eta vs tors. theta energy: -6.474
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: 7, replica: 5
=====================================
Write number: 99
Temperature: 1.285714
Total energy: -208.138995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.138995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.426463 (E_RNA)
where:
Base-Base interactions energy: -140.059
where: short stacking energy: -60.772
Base-Backbone interact. energy: -0.181
local terms energy: -70.186152
where:
bonds (distance) C4'-P energy: -19.890
bonds (distance) P-C4' energy: -18.038
flat angles C4'-P-C4' energy: -13.515
flat angles P-C4'-P energy: -6.330
tors. eta vs tors. theta energy: -12.414
Dist. restrs. and SS energy: 2.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -221.453948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.453948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.971620 (E_RNA)
where:
Base-Base interactions energy: -165.963
where: short stacking energy: -62.896
Base-Backbone interact. energy: -0.487
local terms energy: -55.521339
where:
bonds (distance) C4'-P energy: -14.368
bonds (distance) P-C4' energy: -11.515
flat angles C4'-P-C4' energy: -9.992
flat angles P-C4'-P energy: -10.056
tors. eta vs tors. theta energy: -9.591
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -307.273110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.273110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.353651 (E_RNA)
where:
Base-Base interactions energy: -219.748
where: short stacking energy: -72.822
Base-Backbone interact. energy: 1.574
local terms energy: -89.179272
where:
bonds (distance) C4'-P energy: -22.838
bonds (distance) P-C4' energy: -19.405
flat angles C4'-P-C4' energy: -20.195
flat angles P-C4'-P energy: -14.315
tors. eta vs tors. theta energy: -12.426
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: 3
=====================================
Write number: 100
Temperature: 0.964286
Total energy: -306.626929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.626929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.933434 (E_RNA)
where:
Base-Base interactions energy: -225.528
where: short stacking energy: -94.997
Base-Backbone interact. energy: 0.063
local terms energy: -81.468082
where:
bonds (distance) C4'-P energy: -17.551
bonds (distance) P-C4' energy: -13.187
flat angles C4'-P-C4' energy: -17.543
flat angles P-C4'-P energy: -12.646
tors. eta vs tors. theta energy: -20.542
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 100
Temperature: 1.028571
Total energy: -321.691798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.691798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.770253 (E_RNA)
where:
Base-Base interactions energy: -246.599
where: short stacking energy: -100.404
Base-Backbone interact. energy: -0.492
local terms energy: -74.678546
where:
bonds (distance) C4'-P energy: -7.279
bonds (distance) P-C4' energy: -19.676
flat angles C4'-P-C4' energy: -15.828
flat angles P-C4'-P energy: -8.763
tors. eta vs tors. theta energy: -23.132
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: 1
=====================================
Write number: 100
Temperature: 1.092857
Total energy: -294.375072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.375072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.571067 (E_RNA)
where:
Base-Base interactions energy: -209.004
where: short stacking energy: -79.198
Base-Backbone interact. energy: -0.114
local terms energy: -85.453385
where:
bonds (distance) C4'-P energy: -21.524
bonds (distance) P-C4' energy: -16.765
flat angles C4'-P-C4' energy: -17.544
flat angles P-C4'-P energy: -15.239
tors. eta vs tors. theta energy: -14.381
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: 4
=====================================
Write number: 100
Temperature: 1.157143
Total energy: -242.551893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.551893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.916363 (E_RNA)
where:
Base-Base interactions energy: -170.054
where: short stacking energy: -62.248
Base-Backbone interact. energy: -0.570
local terms energy: -72.292020
where:
bonds (distance) C4'-P energy: -15.078
bonds (distance) P-C4' energy: -21.235
flat angles C4'-P-C4' energy: -14.055
flat angles P-C4'-P energy: -14.010
tors. eta vs tors. theta energy: -7.915
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: 6, replica: 6
=====================================
Write number: 100
Temperature: 1.221429
Total energy: -261.986547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.986547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.517763 (E_RNA)
where:
Base-Base interactions energy: -180.347
where: short stacking energy: -66.630
Base-Backbone interact. energy: -1.412
local terms energy: -80.758831
where:
bonds (distance) C4'-P energy: -14.942
bonds (distance) P-C4' energy: -20.027
flat angles C4'-P-C4' energy: -20.272
flat angles P-C4'-P energy: -12.889
tors. eta vs tors. theta energy: -12.630
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 100
Temperature: 1.285714
Total energy: -221.227166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.227166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.308894 (E_RNA)
where:
Base-Base interactions energy: -160.898
where: short stacking energy: -57.991
Base-Backbone interact. energy: -0.661
local terms energy: -59.749270
where:
bonds (distance) C4'-P energy: -10.476
bonds (distance) P-C4' energy: -12.968
flat angles C4'-P-C4' energy: -10.590
flat angles P-C4'-P energy: -14.422
tors. eta vs tors. theta energy: -11.293
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: 5
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -212.877548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.877548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.207335 (E_RNA)
where:
Base-Base interactions energy: -146.020
where: short stacking energy: -65.790
Base-Backbone interact. energy: -0.339
local terms energy: -73.848441
where:
bonds (distance) C4'-P energy: -9.428
bonds (distance) P-C4' energy: -16.525
flat angles C4'-P-C4' energy: -19.398
flat angles P-C4'-P energy: -14.618
tors. eta vs tors. theta energy: -13.879
Dist. restrs. and SS energy: 7.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -294.697497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.697497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.803933 (E_RNA)
where:
Base-Base interactions energy: -205.995
where: short stacking energy: -71.430
Base-Backbone interact. energy: -0.505
local terms energy: -88.304057
where:
bonds (distance) C4'-P energy: -23.023
bonds (distance) P-C4' energy: -20.472
flat angles C4'-P-C4' energy: -17.874
flat angles P-C4'-P energy: -14.275
tors. eta vs tors. theta energy: -12.660
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: 101
Temperature: 0.964286
Total energy: -334.492869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.492869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.520221 (E_RNA)
where:
Base-Base interactions energy: -235.063
where: short stacking energy: -93.641
Base-Backbone interact. energy: -1.182
local terms energy: -98.274835
where:
bonds (distance) C4'-P energy: -16.838
bonds (distance) P-C4' energy: -21.612
flat angles C4'-P-C4' energy: -21.469
flat angles P-C4'-P energy: -12.142
tors. eta vs tors. theta energy: -26.214
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: 101
Temperature: 1.028571
Total energy: -291.230155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.230155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.541946 (E_RNA)
where:
Base-Base interactions energy: -204.946
where: short stacking energy: -82.672
Base-Backbone interact. energy: 0.144
local terms energy: -86.739299
where:
bonds (distance) C4'-P energy: -12.943
bonds (distance) P-C4' energy: -20.576
flat angles C4'-P-C4' energy: -19.974
flat angles P-C4'-P energy: -15.804
tors. eta vs tors. theta energy: -17.442
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 101
Temperature: 1.092857
Total energy: -247.578305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.578305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.645253 (E_RNA)
where:
Base-Base interactions energy: -169.733
where: short stacking energy: -58.510
Base-Backbone interact. energy: -0.301
local terms energy: -77.610730
where:
bonds (distance) C4'-P energy: -20.631
bonds (distance) P-C4' energy: -20.396
flat angles C4'-P-C4' energy: -15.420
flat angles P-C4'-P energy: -14.142
tors. eta vs tors. theta energy: -7.021
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: 5, replica: 1
=====================================
Write number: 101
Temperature: 1.157143
Total energy: -270.027350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.027350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.290218 (E_RNA)
where:
Base-Base interactions energy: -195.743
where: short stacking energy: -72.744
Base-Backbone interact. energy: -0.895
local terms energy: -73.652826
where:
bonds (distance) C4'-P energy: -15.389
bonds (distance) P-C4' energy: -15.588
flat angles C4'-P-C4' energy: -19.968
flat angles P-C4'-P energy: -9.978
tors. eta vs tors. theta energy: -12.729
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 101
Temperature: 1.221429
Total energy: -236.566064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.566064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.566064 (E_RNA)
where:
Base-Base interactions energy: -166.448
where: short stacking energy: -60.863
Base-Backbone interact. energy: -1.487
local terms energy: -68.630970
where:
bonds (distance) C4'-P energy: -16.797
bonds (distance) P-C4' energy: -13.551
flat angles C4'-P-C4' energy: -15.740
flat angles P-C4'-P energy: -11.571
tors. eta vs tors. theta energy: -10.972
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: 7
=====================================
Write number: 101
Temperature: 1.285714
Total energy: -199.305536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.305536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.378314 (E_RNA)
where:
Base-Base interactions energy: -133.291
where: short stacking energy: -48.796
Base-Backbone interact. energy: -0.670
local terms energy: -70.416883
where:
bonds (distance) C4'-P energy: -15.654
bonds (distance) P-C4' energy: -18.201
flat angles C4'-P-C4' energy: -17.156
flat angles P-C4'-P energy: -12.596
tors. eta vs tors. theta energy: -6.811
Dist. restrs. and SS energy: 5.073 (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: 5
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -205.493609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.493609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.258030 (E_RNA)
where:
Base-Base interactions energy: -144.123
where: short stacking energy: -72.245
Base-Backbone interact. energy: -0.127
local terms energy: -67.008093
where:
bonds (distance) C4'-P energy: -16.593
bonds (distance) P-C4' energy: -13.487
flat angles C4'-P-C4' energy: -10.203
flat angles P-C4'-P energy: -8.720
tors. eta vs tors. theta energy: -18.004
Dist. restrs. and SS energy: 5.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 102
Temperature: 0.900000
Total energy: -339.218592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.218592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.267464 (E_RNA)
where:
Base-Base interactions energy: -235.486
where: short stacking energy: -96.254
Base-Backbone interact. energy: -0.714
local terms energy: -103.067422
where:
bonds (distance) C4'-P energy: -20.891
bonds (distance) P-C4' energy: -23.534
flat angles C4'-P-C4' energy: -19.609
flat angles P-C4'-P energy: -11.825
tors. eta vs tors. theta energy: -27.209
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 102
Temperature: 0.964286
Total energy: -292.519664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.519664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.530866 (E_RNA)
where:
Base-Base interactions energy: -206.179
where: short stacking energy: -69.453
Base-Backbone interact. energy: -1.187
local terms energy: -85.164352
where:
bonds (distance) C4'-P energy: -17.140
bonds (distance) P-C4' energy: -22.225
flat angles C4'-P-C4' energy: -22.163
flat angles P-C4'-P energy: -9.970
tors. eta vs tors. theta energy: -13.666
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: 102
Temperature: 1.028571
Total energy: -284.164539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.164539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.229475 (E_RNA)
where:
Base-Base interactions energy: -208.369
where: short stacking energy: -80.107
Base-Backbone interact. energy: 0.948
local terms energy: -76.808280
where:
bonds (distance) C4'-P energy: -12.897
bonds (distance) P-C4' energy: -16.913
flat angles C4'-P-C4' energy: -18.045
flat angles P-C4'-P energy: -8.157
tors. eta vs tors. theta energy: -20.796
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 102
Temperature: 1.092857
Total energy: -250.689960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.689960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.031391 (E_RNA)
where:
Base-Base interactions energy: -183.990
where: short stacking energy: -62.260
Base-Backbone interact. energy: -0.597
local terms energy: -66.445082
where:
bonds (distance) C4'-P energy: -21.003
bonds (distance) P-C4' energy: -18.654
flat angles C4'-P-C4' energy: -10.927
flat angles P-C4'-P energy: -5.204
tors. eta vs tors. theta energy: -10.656
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 102
Temperature: 1.157143
Total energy: -288.307203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.307203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.756120 (E_RNA)
where:
Base-Base interactions energy: -205.285
where: short stacking energy: -81.599
Base-Backbone interact. energy: -0.398
local terms energy: -83.072863
where:
bonds (distance) C4'-P energy: -16.167
bonds (distance) P-C4' energy: -20.660
flat angles C4'-P-C4' energy: -13.745
flat angles P-C4'-P energy: -15.280
tors. eta vs tors. theta energy: -17.220
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: 102
Temperature: 1.221429
Total energy: -243.757464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.757464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.201490 (E_RNA)
where:
Base-Base interactions energy: -172.470
where: short stacking energy: -61.906
Base-Backbone interact. energy: -0.499
local terms energy: -71.232503
where:
bonds (distance) C4'-P energy: -15.980
bonds (distance) P-C4' energy: -17.839
flat angles C4'-P-C4' energy: -14.845
flat angles P-C4'-P energy: -10.242
tors. eta vs tors. theta energy: -12.327
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: 7, replica: 5
=====================================
Write number: 102
Temperature: 1.285714
Total energy: -219.308256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.308256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.383724 (E_RNA)
where:
Base-Base interactions energy: -141.741
where: short stacking energy: -53.374
Base-Backbone interact. energy: -0.729
local terms energy: -77.914018
where:
bonds (distance) C4'-P energy: -18.197
bonds (distance) P-C4' energy: -20.729
flat angles C4'-P-C4' energy: -15.514
flat angles P-C4'-P energy: -9.427
tors. eta vs tors. theta energy: -14.047
Dist. restrs. and SS energy: 1.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 102
Temperature: 1.350000
Total energy: -206.982808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.982808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.442832 (E_RNA)
where:
Base-Base interactions energy: -148.068
where: short stacking energy: -56.692
Base-Backbone interact. energy: -0.057
local terms energy: -63.318170
where:
bonds (distance) C4'-P energy: -15.918
bonds (distance) P-C4' energy: -15.713
flat angles C4'-P-C4' energy: -17.587
flat angles P-C4'-P energy: -2.733
tors. eta vs tors. theta energy: -11.366
Dist. restrs. and SS energy: 4.460 (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: 8
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -334.816919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.816919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.897471 (E_RNA)
where:
Base-Base interactions energy: -232.422
where: short stacking energy: -95.770
Base-Backbone interact. energy: -1.532
local terms energy: -100.944059
where:
bonds (distance) C4'-P energy: -17.782
bonds (distance) P-C4' energy: -18.880
flat angles C4'-P-C4' energy: -20.902
flat angles P-C4'-P energy: -17.827
tors. eta vs tors. theta energy: -25.553
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: 3
=====================================
Write number: 103
Temperature: 0.964286
Total energy: -311.600398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.600398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.678234 (E_RNA)
where:
Base-Base interactions energy: -222.112
where: short stacking energy: -97.733
Base-Backbone interact. energy: -0.454
local terms energy: -89.112326
where:
bonds (distance) C4'-P energy: -18.297
bonds (distance) P-C4' energy: -20.327
flat angles C4'-P-C4' energy: -18.807
flat angles P-C4'-P energy: -10.811
tors. eta vs tors. theta energy: -20.871
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: 2
=====================================
Write number: 103
Temperature: 1.028571
Total energy: -301.615542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.615542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.663642 (E_RNA)
where:
Base-Base interactions energy: -214.994
where: short stacking energy: -72.386
Base-Backbone interact. energy: -0.666
local terms energy: -86.003248
where:
bonds (distance) C4'-P energy: -18.030
bonds (distance) P-C4' energy: -15.249
flat angles C4'-P-C4' energy: -20.449
flat angles P-C4'-P energy: -15.305
tors. eta vs tors. theta energy: -16.969
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: 1
=====================================
Write number: 103
Temperature: 1.092857
Total energy: -293.779422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.779422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.213001 (E_RNA)
where:
Base-Base interactions energy: -203.448
where: short stacking energy: -92.172
Base-Backbone interact. energy: -0.847
local terms energy: -90.918530
where:
bonds (distance) C4'-P energy: -17.787
bonds (distance) P-C4' energy: -16.913
flat angles C4'-P-C4' energy: -18.660
flat angles P-C4'-P energy: -12.706
tors. eta vs tors. theta energy: -24.852
Dist. restrs. and SS energy: 1.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 103
Temperature: 1.157143
Total energy: -234.387716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.387716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.548242 (E_RNA)
where:
Base-Base interactions energy: -170.562
where: short stacking energy: -59.494
Base-Backbone interact. energy: -0.246
local terms energy: -63.739886
where:
bonds (distance) C4'-P energy: -12.600
bonds (distance) P-C4' energy: -17.205
flat angles C4'-P-C4' energy: -14.833
flat angles P-C4'-P energy: -13.456
tors. eta vs tors. theta energy: -5.645
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: 6
=====================================
Write number: 103
Temperature: 1.221429
Total energy: -252.177914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.177914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.357779 (E_RNA)
where:
Base-Base interactions energy: -185.075
where: short stacking energy: -70.601
Base-Backbone interact. energy: -0.416
local terms energy: -66.866728
where:
bonds (distance) C4'-P energy: -16.507
bonds (distance) P-C4' energy: -12.572
flat angles C4'-P-C4' energy: -11.817
flat angles P-C4'-P energy: -13.924
tors. eta vs tors. theta energy: -12.047
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 103
Temperature: 1.285714
Total energy: -199.918242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.918242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.098139 (E_RNA)
where:
Base-Base interactions energy: -134.610
where: short stacking energy: -58.651
Base-Backbone interact. energy: -1.120
local terms energy: -75.368715
where:
bonds (distance) C4'-P energy: -17.951
bonds (distance) P-C4' energy: -15.219
flat angles C4'-P-C4' energy: -11.501
flat angles P-C4'-P energy: -14.516
tors. eta vs tors. theta energy: -16.182
Dist. restrs. and SS energy: 11.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -196.946659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.946659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.349269 (E_RNA)
where:
Base-Base interactions energy: -141.329
where: short stacking energy: -45.875
Base-Backbone interact. energy: -0.194
local terms energy: -61.826504
where:
bonds (distance) C4'-P energy: -10.073
bonds (distance) P-C4' energy: -17.775
flat angles C4'-P-C4' energy: -16.053
flat angles P-C4'-P energy: -10.849
tors. eta vs tors. theta energy: -7.077
Dist. restrs. and SS energy: 6.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 104
Temperature: 0.900000
Total energy: -335.565689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.565689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.686953 (E_RNA)
where:
Base-Base interactions energy: -237.323
where: short stacking energy: -96.847
Base-Backbone interact. energy: -0.040
local terms energy: -98.324263
where:
bonds (distance) C4'-P energy: -21.574
bonds (distance) P-C4' energy: -20.348
flat angles C4'-P-C4' energy: -21.874
flat angles P-C4'-P energy: -10.216
tors. eta vs tors. theta energy: -24.312
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 104
Temperature: 0.964286
Total energy: -319.257433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.257433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.370031 (E_RNA)
where:
Base-Base interactions energy: -229.232
where: short stacking energy: -89.949
Base-Backbone interact. energy: -0.709
local terms energy: -89.428819
where:
bonds (distance) C4'-P energy: -16.698
bonds (distance) P-C4' energy: -15.763
flat angles C4'-P-C4' energy: -22.735
flat angles P-C4'-P energy: -13.020
tors. eta vs tors. theta energy: -21.213
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: 1
=====================================
Write number: 104
Temperature: 1.028571
Total energy: -301.229864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.229864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.510486 (E_RNA)
where:
Base-Base interactions energy: -204.765
where: short stacking energy: -90.514
Base-Backbone interact. energy: -0.992
local terms energy: -95.752835
where:
bonds (distance) C4'-P energy: -21.699
bonds (distance) P-C4' energy: -17.210
flat angles C4'-P-C4' energy: -19.912
flat angles P-C4'-P energy: -15.013
tors. eta vs tors. theta energy: -21.919
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 104
Temperature: 1.092857
Total energy: -287.407578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.407578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.422824 (E_RNA)
where:
Base-Base interactions energy: -220.143
where: short stacking energy: -68.471
Base-Backbone interact. energy: 0.444
local terms energy: -67.723710
where:
bonds (distance) C4'-P energy: -17.405
bonds (distance) P-C4' energy: -15.275
flat angles C4'-P-C4' energy: -17.764
flat angles P-C4'-P energy: -4.745
tors. eta vs tors. theta energy: -12.534
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: 5, replica: 6
=====================================
Write number: 104
Temperature: 1.157143
Total energy: -247.434184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.434184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.434317 (E_RNA)
where:
Base-Base interactions energy: -172.809
where: short stacking energy: -61.109
Base-Backbone interact. energy: -0.547
local terms energy: -74.079043
where:
bonds (distance) C4'-P energy: -15.572
bonds (distance) P-C4' energy: -18.531
flat angles C4'-P-C4' energy: -17.193
flat angles P-C4'-P energy: -10.397
tors. eta vs tors. theta energy: -12.386
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: 104
Temperature: 1.221429
Total energy: -237.279685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.279685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.342648 (E_RNA)
where:
Base-Base interactions energy: -168.370
where: short stacking energy: -67.801
Base-Backbone interact. energy: -0.532
local terms energy: -70.440004
where:
bonds (distance) C4'-P energy: -12.630
bonds (distance) P-C4' energy: -21.048
flat angles C4'-P-C4' energy: -15.076
flat angles P-C4'-P energy: -10.639
tors. eta vs tors. theta energy: -11.046
Dist. restrs. and SS energy: 2.063 (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: 104
Temperature: 1.285714
Total energy: -210.576863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.576863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.308225 (E_RNA)
where:
Base-Base interactions energy: -150.133
where: short stacking energy: -60.227
Base-Backbone interact. energy: -0.237
local terms energy: -61.938433
where:
bonds (distance) C4'-P energy: -7.993
bonds (distance) P-C4' energy: -17.574
flat angles C4'-P-C4' energy: -16.220
flat angles P-C4'-P energy: -7.523
tors. eta vs tors. theta energy: -12.628
Dist. restrs. and SS energy: 1.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -207.637918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.637918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.668109 (E_RNA)
where:
Base-Base interactions energy: -143.032
where: short stacking energy: -60.713
Base-Backbone interact. energy: -0.347
local terms energy: -70.289400
where:
bonds (distance) C4'-P energy: -15.716
bonds (distance) P-C4' energy: -15.848
flat angles C4'-P-C4' energy: -17.976
flat angles P-C4'-P energy: -7.225
tors. eta vs tors. theta energy: -13.524
Dist. restrs. and SS energy: 6.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -338.427539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.427539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.650322 (E_RNA)
where:
Base-Base interactions energy: -236.189
where: short stacking energy: -90.977
Base-Backbone interact. energy: -0.406
local terms energy: -102.055252
where:
bonds (distance) C4'-P energy: -21.736
bonds (distance) P-C4' energy: -22.207
flat angles C4'-P-C4' energy: -21.685
flat angles P-C4'-P energy: -13.508
tors. eta vs tors. theta energy: -22.919
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: 2, replica: 1
=====================================
Write number: 105
Temperature: 0.964286
Total energy: -309.482696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.482696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.627112 (E_RNA)
where:
Base-Base interactions energy: -216.844
where: short stacking energy: -85.132
Base-Backbone interact. energy: -0.167
local terms energy: -92.615754
where:
bonds (distance) C4'-P energy: -18.670
bonds (distance) P-C4' energy: -17.039
flat angles C4'-P-C4' energy: -21.742
flat angles P-C4'-P energy: -15.823
tors. eta vs tors. theta energy: -19.341
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: 3
=====================================
Write number: 105
Temperature: 1.028571
Total energy: -310.596545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.596545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.981800 (E_RNA)
where:
Base-Base interactions energy: -219.913
where: short stacking energy: -92.974
Base-Backbone interact. energy: -0.996
local terms energy: -90.073411
where:
bonds (distance) C4'-P energy: -17.046
bonds (distance) P-C4' energy: -16.034
flat angles C4'-P-C4' energy: -17.798
flat angles P-C4'-P energy: -17.401
tors. eta vs tors. theta energy: -21.795
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: 4, replica: 2
=====================================
Write number: 105
Temperature: 1.092857
Total energy: -272.760140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.760140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.796090 (E_RNA)
where:
Base-Base interactions energy: -196.036
where: short stacking energy: -58.886
Base-Backbone interact. energy: -0.472
local terms energy: -76.288222
where:
bonds (distance) C4'-P energy: -20.502
bonds (distance) P-C4' energy: -20.857
flat angles C4'-P-C4' energy: -19.787
flat angles P-C4'-P energy: -5.196
tors. eta vs tors. theta energy: -9.947
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 105
Temperature: 1.157143
Total energy: -237.406637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.406637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.699961 (E_RNA)
where:
Base-Base interactions energy: -166.999
where: short stacking energy: -71.356
Base-Backbone interact. energy: 0.420
local terms energy: -71.120265
where:
bonds (distance) C4'-P energy: -16.734
bonds (distance) P-C4' energy: -20.178
flat angles C4'-P-C4' energy: -8.841
flat angles P-C4'-P energy: -9.545
tors. eta vs tors. theta energy: -15.821
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 105
Temperature: 1.221429
Total energy: -236.279921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.279921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.417426 (E_RNA)
where:
Base-Base interactions energy: -175.537
where: short stacking energy: -61.415
Base-Backbone interact. energy: -0.501
local terms energy: -60.379138
where:
bonds (distance) C4'-P energy: -10.347
bonds (distance) P-C4' energy: -16.573
flat angles C4'-P-C4' energy: -14.487
flat angles P-C4'-P energy: -13.948
tors. eta vs tors. theta energy: -5.024
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: 7
=====================================
Write number: 105
Temperature: 1.285714
Total energy: -219.455309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.455309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.489461 (E_RNA)
where:
Base-Base interactions energy: -157.106
where: short stacking energy: -51.112
Base-Backbone interact. energy: -0.734
local terms energy: -63.648958
where:
bonds (distance) C4'-P energy: -13.936
bonds (distance) P-C4' energy: -15.745
flat angles C4'-P-C4' energy: -19.221
flat angles P-C4'-P energy: -7.875
tors. eta vs tors. theta energy: -6.872
Dist. restrs. and SS energy: 2.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 105
Temperature: 1.350000
Total energy: -187.376729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.376729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.044758 (E_RNA)
where:
Base-Base interactions energy: -125.190
where: short stacking energy: -52.006
Base-Backbone interact. energy: -0.574
local terms energy: -72.280402
where:
bonds (distance) C4'-P energy: -13.552
bonds (distance) P-C4' energy: -16.682
flat angles C4'-P-C4' energy: -21.832
flat angles P-C4'-P energy: -9.323
tors. eta vs tors. theta energy: -10.890
Dist. restrs. and SS energy: 10.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 106
Temperature: 0.900000
Total energy: -335.420175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.420175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.515583 (E_RNA)
where:
Base-Base interactions energy: -247.770
where: short stacking energy: -99.079
Base-Backbone interact. energy: -0.399
local terms energy: -87.346919
where:
bonds (distance) C4'-P energy: -16.279
bonds (distance) P-C4' energy: -18.180
flat angles C4'-P-C4' energy: -16.558
flat angles P-C4'-P energy: -15.616
tors. eta vs tors. theta energy: -20.714
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 106
Temperature: 0.964286
Total energy: -298.932290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.932290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.023395 (E_RNA)
where:
Base-Base interactions energy: -212.067
where: short stacking energy: -77.300
Base-Backbone interact. energy: -0.692
local terms energy: -86.263981
where:
bonds (distance) C4'-P energy: -14.722
bonds (distance) P-C4' energy: -20.936
flat angles C4'-P-C4' energy: -20.305
flat angles P-C4'-P energy: -11.124
tors. eta vs tors. theta energy: -19.177
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: 3, replica: 2
=====================================
Write number: 106
Temperature: 1.028571
Total energy: -282.729589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.729589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.787705 (E_RNA)
where:
Base-Base interactions energy: -204.465
where: short stacking energy: -75.625
Base-Backbone interact. energy: -1.246
local terms energy: -77.077222
where:
bonds (distance) C4'-P energy: -19.426
bonds (distance) P-C4' energy: -20.064
flat angles C4'-P-C4' energy: -16.622
flat angles P-C4'-P energy: -9.623
tors. eta vs tors. theta energy: -11.342
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: 3
=====================================
Write number: 106
Temperature: 1.092857
Total energy: -295.480758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.480758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.656848 (E_RNA)
where:
Base-Base interactions energy: -221.671
where: short stacking energy: -90.066
Base-Backbone interact. energy: -0.570
local terms energy: -73.415676
where:
bonds (distance) C4'-P energy: -13.245
bonds (distance) P-C4' energy: -15.269
flat angles C4'-P-C4' energy: -15.512
flat angles P-C4'-P energy: -7.405
tors. eta vs tors. theta energy: -21.985
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: 4
=====================================
Write number: 106
Temperature: 1.157143
Total energy: -239.843275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.843275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.963991 (E_RNA)
where:
Base-Base interactions energy: -169.391
where: short stacking energy: -65.610
Base-Backbone interact. energy: -1.002
local terms energy: -69.570933
where:
bonds (distance) C4'-P energy: -17.011
bonds (distance) P-C4' energy: -16.492
flat angles C4'-P-C4' energy: -17.347
flat angles P-C4'-P energy: -12.901
tors. eta vs tors. theta energy: -5.820
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: 106
Temperature: 1.221429
Total energy: -236.234513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.234513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.311742 (E_RNA)
where:
Base-Base interactions energy: -159.069
where: short stacking energy: -56.195
Base-Backbone interact. energy: -0.478
local terms energy: -76.764829
where:
bonds (distance) C4'-P energy: -19.580
bonds (distance) P-C4' energy: -13.016
flat angles C4'-P-C4' energy: -20.901
flat angles P-C4'-P energy: -7.468
tors. eta vs tors. theta energy: -15.800
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: 5
=====================================
Write number: 106
Temperature: 1.285714
Total energy: -231.158045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.158045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.928620 (E_RNA)
where:
Base-Base interactions energy: -171.030
where: short stacking energy: -67.914
Base-Backbone interact. energy: -0.391
local terms energy: -69.506946
where:
bonds (distance) C4'-P energy: -14.695
bonds (distance) P-C4' energy: -17.206
flat angles C4'-P-C4' energy: -15.178
flat angles P-C4'-P energy: -10.255
tors. eta vs tors. theta energy: -12.174
Dist. restrs. and SS energy: 9.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -208.324536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.324536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.858603 (E_RNA)
where:
Base-Base interactions energy: -142.427
where: short stacking energy: -51.767
Base-Backbone interact. energy: -0.511
local terms energy: -66.919876
where:
bonds (distance) C4'-P energy: -20.912
bonds (distance) P-C4' energy: -17.455
flat angles C4'-P-C4' energy: -13.146
flat angles P-C4'-P energy: -7.830
tors. eta vs tors. theta energy: -7.577
Dist. restrs. and SS energy: 1.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -345.809425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.809425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.809425 (E_RNA)
where:
Base-Base interactions energy: -252.204
where: short stacking energy: -99.286
Base-Backbone interact. energy: -0.304
local terms energy: -93.301907
where:
bonds (distance) C4'-P energy: -17.179
bonds (distance) P-C4' energy: -15.760
flat angles C4'-P-C4' energy: -22.248
flat angles P-C4'-P energy: -15.543
tors. eta vs tors. theta energy: -22.572
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: 107
Temperature: 0.964286
Total energy: -300.375180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.375180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.554896 (E_RNA)
where:
Base-Base interactions energy: -213.998
where: short stacking energy: -80.881
Base-Backbone interact. energy: -1.116
local terms energy: -85.440575
where:
bonds (distance) C4'-P energy: -20.633
bonds (distance) P-C4' energy: -18.451
flat angles C4'-P-C4' energy: -18.051
flat angles P-C4'-P energy: -11.337
tors. eta vs tors. theta energy: -16.969
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: 3, replica: 2
=====================================
Write number: 107
Temperature: 1.028571
Total energy: -291.114582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.114582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.304657 (E_RNA)
where:
Base-Base interactions energy: -208.980
where: short stacking energy: -68.548
Base-Backbone interact. energy: -2.417
local terms energy: -79.906839
where:
bonds (distance) C4'-P energy: -18.788
bonds (distance) P-C4' energy: -18.069
flat angles C4'-P-C4' energy: -17.075
flat angles P-C4'-P energy: -11.498
tors. eta vs tors. theta energy: -14.478
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 107
Temperature: 1.092857
Total energy: -302.884212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.884212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.049160 (E_RNA)
where:
Base-Base interactions energy: -224.808
where: short stacking energy: -77.277
Base-Backbone interact. energy: -0.375
local terms energy: -77.865834
where:
bonds (distance) C4'-P energy: -13.481
bonds (distance) P-C4' energy: -20.143
flat angles C4'-P-C4' energy: -20.266
flat angles P-C4'-P energy: -10.125
tors. eta vs tors. theta energy: -13.851
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: 4
=====================================
Write number: 107
Temperature: 1.157143
Total energy: -235.623561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.623561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.170697 (E_RNA)
where:
Base-Base interactions energy: -162.226
where: short stacking energy: -61.520
Base-Backbone interact. energy: -1.040
local terms energy: -72.904698
where:
bonds (distance) C4'-P energy: -16.785
bonds (distance) P-C4' energy: -20.926
flat angles C4'-P-C4' energy: -15.713
flat angles P-C4'-P energy: -11.942
tors. eta vs tors. theta energy: -7.539
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 107
Temperature: 1.221429
Total energy: -215.040034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.040034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.936557 (E_RNA)
where:
Base-Base interactions energy: -143.408
where: short stacking energy: -63.654
Base-Backbone interact. energy: -0.249
local terms energy: -79.280184
where:
bonds (distance) C4'-P energy: -13.018
bonds (distance) P-C4' energy: -18.994
flat angles C4'-P-C4' energy: -19.216
flat angles P-C4'-P energy: -12.357
tors. eta vs tors. theta energy: -15.696
Dist. restrs. and SS energy: 7.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 107
Temperature: 1.285714
Total energy: -228.427966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.427966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.554301 (E_RNA)
where:
Base-Base interactions energy: -164.757
where: short stacking energy: -48.377
Base-Backbone interact. energy: -0.181
local terms energy: -63.616183
where:
bonds (distance) C4'-P energy: -14.380
bonds (distance) P-C4' energy: -15.223
flat angles C4'-P-C4' energy: -14.207
flat angles P-C4'-P energy: -10.906
tors. eta vs tors. theta energy: -8.900
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: 7
=====================================
Write number: 107
Temperature: 1.350000
Total energy: -240.900633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.900633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.778976 (E_RNA)
where:
Base-Base interactions energy: -162.007
where: short stacking energy: -60.655
Base-Backbone interact. energy: -1.424
local terms energy: -78.347903
where:
bonds (distance) C4'-P energy: -14.219
bonds (distance) P-C4' energy: -19.605
flat angles C4'-P-C4' energy: -19.251
flat angles P-C4'-P energy: -11.766
tors. eta vs tors. theta energy: -13.506
Dist. restrs. and SS energy: 0.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 108
Temperature: 0.900000
Total energy: -349.693189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.693189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.072509 (E_RNA)
where:
Base-Base interactions energy: -252.431
where: short stacking energy: -102.626
Base-Backbone interact. energy: -0.379
local terms energy: -97.262737
where:
bonds (distance) C4'-P energy: -19.227
bonds (distance) P-C4' energy: -20.430
flat angles C4'-P-C4' energy: -24.089
flat angles P-C4'-P energy: -11.203
tors. eta vs tors. theta energy: -22.314
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 108
Temperature: 0.964286
Total energy: -301.047421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.047421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.105379 (E_RNA)
where:
Base-Base interactions energy: -217.644
where: short stacking energy: -78.659
Base-Backbone interact. energy: 0.180
local terms energy: -83.641293
where:
bonds (distance) C4'-P energy: -19.595
bonds (distance) P-C4' energy: -15.564
flat angles C4'-P-C4' energy: -23.152
flat angles P-C4'-P energy: -12.821
tors. eta vs tors. theta energy: -12.510
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 108
Temperature: 1.028571
Total energy: -308.690385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.690385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.725684 (E_RNA)
where:
Base-Base interactions energy: -215.462
where: short stacking energy: -87.934
Base-Backbone interact. energy: -1.373
local terms energy: -91.890785
where:
bonds (distance) C4'-P energy: -19.101
bonds (distance) P-C4' energy: -17.435
flat angles C4'-P-C4' energy: -21.080
flat angles P-C4'-P energy: -11.334
tors. eta vs tors. theta energy: -22.941
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: 2
=====================================
Write number: 108
Temperature: 1.092857
Total energy: -279.655137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.655137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.823641 (E_RNA)
where:
Base-Base interactions energy: -211.530
where: short stacking energy: -76.970
Base-Backbone interact. energy: -0.675
local terms energy: -67.619169
where:
bonds (distance) C4'-P energy: -11.047
bonds (distance) P-C4' energy: -16.438
flat angles C4'-P-C4' energy: -18.203
flat angles P-C4'-P energy: -8.661
tors. eta vs tors. theta energy: -13.270
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: 5, replica: 5
=====================================
Write number: 108
Temperature: 1.157143
Total energy: -223.800236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.800236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.651822 (E_RNA)
where:
Base-Base interactions energy: -162.301
where: short stacking energy: -57.730
Base-Backbone interact. energy: -0.246
local terms energy: -67.104549
where:
bonds (distance) C4'-P energy: -16.544
bonds (distance) P-C4' energy: -17.641
flat angles C4'-P-C4' energy: -12.345
flat angles P-C4'-P energy: -10.344
tors. eta vs tors. theta energy: -10.230
Dist. restrs. and SS energy: 5.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 108
Temperature: 1.221429
Total energy: -241.525275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.525275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.619109 (E_RNA)
where:
Base-Base interactions energy: -176.635
where: short stacking energy: -59.226
Base-Backbone interact. energy: -0.642
local terms energy: -64.342405
where:
bonds (distance) C4'-P energy: -14.148
bonds (distance) P-C4' energy: -13.453
flat angles C4'-P-C4' energy: -19.869
flat angles P-C4'-P energy: -10.972
tors. eta vs tors. theta energy: -5.901
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: 7
=====================================
Write number: 108
Temperature: 1.285714
Total energy: -216.715557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.715557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.494009 (E_RNA)
where:
Base-Base interactions energy: -147.094
where: short stacking energy: -60.655
Base-Backbone interact. energy: -0.405
local terms energy: -70.994561
where:
bonds (distance) C4'-P energy: -13.637
bonds (distance) P-C4' energy: -21.080
flat angles C4'-P-C4' energy: -17.877
flat angles P-C4'-P energy: -7.876
tors. eta vs tors. theta energy: -10.525
Dist. restrs. and SS energy: 1.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 108
Temperature: 1.350000
Total energy: -221.897302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.897302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.252412 (E_RNA)
where:
Base-Base interactions energy: -156.997
where: short stacking energy: -49.662
Base-Backbone interact. energy: -0.710
local terms energy: -64.545694
where:
bonds (distance) C4'-P energy: -21.107
bonds (distance) P-C4' energy: -18.352
flat angles C4'-P-C4' energy: -16.324
flat angles P-C4'-P energy: -0.626
tors. eta vs tors. theta energy: -8.135
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: 8
=====================================
Write number: 109
Temperature: 0.900000
Total energy: -344.950342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.950342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.004793 (E_RNA)
where:
Base-Base interactions energy: -245.582
where: short stacking energy: -92.408
Base-Backbone interact. energy: -1.444
local terms energy: -97.979065
where:
bonds (distance) C4'-P energy: -22.339
bonds (distance) P-C4' energy: -19.110
flat angles C4'-P-C4' energy: -16.740
flat angles P-C4'-P energy: -14.641
tors. eta vs tors. theta energy: -25.148
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: 3
=====================================
Write number: 109
Temperature: 0.964286
Total energy: -317.363535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.363535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.459673 (E_RNA)
where:
Base-Base interactions energy: -220.270
where: short stacking energy: -87.688
Base-Backbone interact. energy: -0.665
local terms energy: -96.524995
where:
bonds (distance) C4'-P energy: -20.992
bonds (distance) P-C4' energy: -17.703
flat angles C4'-P-C4' energy: -22.346
flat angles P-C4'-P energy: -14.468
tors. eta vs tors. theta energy: -21.016
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: 1
=====================================
Write number: 109
Temperature: 1.028571
Total energy: -299.163505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.163505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.324857 (E_RNA)
where:
Base-Base interactions energy: -214.043
where: short stacking energy: -83.796
Base-Backbone interact. energy: -0.455
local terms energy: -84.827043
where:
bonds (distance) C4'-P energy: -17.144
bonds (distance) P-C4' energy: -16.622
flat angles C4'-P-C4' energy: -19.097
flat angles P-C4'-P energy: -12.344
tors. eta vs tors. theta energy: -19.621
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: 109
Temperature: 1.092857
Total energy: -274.595212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.595212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.657825 (E_RNA)
where:
Base-Base interactions energy: -198.310
where: short stacking energy: -63.670
Base-Backbone interact. energy: 0.211
local terms energy: -76.558576
where:
bonds (distance) C4'-P energy: -16.318
bonds (distance) P-C4' energy: -13.009
flat angles C4'-P-C4' energy: -18.706
flat angles P-C4'-P energy: -12.220
tors. eta vs tors. theta energy: -16.305
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: 5
=====================================
Write number: 109
Temperature: 1.157143
Total energy: -208.939027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.939027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.153541 (E_RNA)
where:
Base-Base interactions energy: -147.496
where: short stacking energy: -51.029
Base-Backbone interact. energy: -1.014
local terms energy: -64.643680
where:
bonds (distance) C4'-P energy: -10.904
bonds (distance) P-C4' energy: -21.673
flat angles C4'-P-C4' energy: -18.882
flat angles P-C4'-P energy: -3.817
tors. eta vs tors. theta energy: -9.367
Dist. restrs. and SS energy: 4.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 109
Temperature: 1.221429
Total energy: -241.541818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.541818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.592486 (E_RNA)
where:
Base-Base interactions energy: -177.736
where: short stacking energy: -64.501
Base-Backbone interact. energy: -0.260
local terms energy: -63.596959
where:
bonds (distance) C4'-P energy: -13.670
bonds (distance) P-C4' energy: -16.509
flat angles C4'-P-C4' energy: -12.036
flat angles P-C4'-P energy: -14.634
tors. eta vs tors. theta energy: -6.747
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 109
Temperature: 1.285714
Total energy: -225.233424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.233424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.199724 (E_RNA)
where:
Base-Base interactions energy: -159.519
where: short stacking energy: -63.418
Base-Backbone interact. energy: 1.639
local terms energy: -68.319063
where:
bonds (distance) C4'-P energy: -13.474
bonds (distance) P-C4' energy: -16.783
flat angles C4'-P-C4' energy: -15.425
flat angles P-C4'-P energy: -13.217
tors. eta vs tors. theta energy: -9.420
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: 8, replica: 6
=====================================
Write number: 109
Temperature: 1.350000
Total energy: -220.197600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.197600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.387036 (E_RNA)
where:
Base-Base interactions energy: -155.649
where: short stacking energy: -46.849
Base-Backbone interact. energy: -0.400
local terms energy: -64.338403
where:
bonds (distance) C4'-P energy: -15.360
bonds (distance) P-C4' energy: -17.791
flat angles C4'-P-C4' energy: -13.843
flat angles P-C4'-P energy: -5.780
tors. eta vs tors. theta energy: -11.565
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: 8
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -341.860674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.860674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.924533 (E_RNA)
where:
Base-Base interactions energy: -254.077
where: short stacking energy: -95.193
Base-Backbone interact. energy: -0.268
local terms energy: -87.579537
where:
bonds (distance) C4'-P energy: -15.348
bonds (distance) P-C4' energy: -18.850
flat angles C4'-P-C4' energy: -16.725
flat angles P-C4'-P energy: -11.370
tors. eta vs tors. theta energy: -25.286
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: 3
=====================================
Write number: 110
Temperature: 0.964286
Total energy: -320.207206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.207206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.282810 (E_RNA)
where:
Base-Base interactions energy: -228.397
where: short stacking energy: -93.570
Base-Backbone interact. energy: 0.029
local terms energy: -91.914696
where:
bonds (distance) C4'-P energy: -15.758
bonds (distance) P-C4' energy: -20.668
flat angles C4'-P-C4' energy: -19.527
flat angles P-C4'-P energy: -12.297
tors. eta vs tors. theta energy: -23.664
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: 110
Temperature: 1.028571
Total energy: -300.976698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.976698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.023704 (E_RNA)
where:
Base-Base interactions energy: -210.674
where: short stacking energy: -81.884
Base-Backbone interact. energy: -0.331
local terms energy: -90.018533
where:
bonds (distance) C4'-P energy: -19.542
bonds (distance) P-C4' energy: -16.556
flat angles C4'-P-C4' energy: -20.930
flat angles P-C4'-P energy: -14.935
tors. eta vs tors. theta energy: -18.056
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: 2
=====================================
Write number: 110
Temperature: 1.092857
Total energy: -282.574223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.574223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.682266 (E_RNA)
where:
Base-Base interactions energy: -197.347
where: short stacking energy: -63.454
Base-Backbone interact. energy: -1.698
local terms energy: -83.637269
where:
bonds (distance) C4'-P energy: -20.631
bonds (distance) P-C4' energy: -19.672
flat angles C4'-P-C4' energy: -21.103
flat angles P-C4'-P energy: -7.856
tors. eta vs tors. theta energy: -14.375
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 110
Temperature: 1.157143
Total energy: -226.753788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.753788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.441872 (E_RNA)
where:
Base-Base interactions energy: -162.877
where: short stacking energy: -68.053
Base-Backbone interact. energy: 1.930
local terms energy: -66.494742
where:
bonds (distance) C4'-P energy: -13.779
bonds (distance) P-C4' energy: -18.945
flat angles C4'-P-C4' energy: -16.794
flat angles P-C4'-P energy: -7.763
tors. eta vs tors. theta energy: -9.213
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 110
Temperature: 1.221429
Total energy: -207.919420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.919420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.936213 (E_RNA)
where:
Base-Base interactions energy: -146.138
where: short stacking energy: -65.227
Base-Backbone interact. energy: 1.360
local terms energy: -74.158057
where:
bonds (distance) C4'-P energy: -20.750
bonds (distance) P-C4' energy: -16.244
flat angles C4'-P-C4' energy: -18.420
flat angles P-C4'-P energy: -12.564
tors. eta vs tors. theta energy: -6.179
Dist. restrs. and SS energy: 11.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 110
Temperature: 1.285714
Total energy: -222.265391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.265391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.546196 (E_RNA)
where:
Base-Base interactions energy: -150.167
where: short stacking energy: -53.280
Base-Backbone interact. energy: -0.559
local terms energy: -71.820506
where:
bonds (distance) C4'-P energy: -19.131
bonds (distance) P-C4' energy: -17.525
flat angles C4'-P-C4' energy: -12.015
flat angles P-C4'-P energy: -11.973
tors. eta vs tors. theta energy: -11.176
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: 7
=====================================
Write number: 110
Temperature: 1.350000
Total energy: -244.841303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.841303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.038558 (E_RNA)
where:
Base-Base interactions energy: -183.557
where: short stacking energy: -63.690
Base-Backbone interact. energy: -0.939
local terms energy: -60.542245
where:
bonds (distance) C4'-P energy: -13.332
bonds (distance) P-C4' energy: -14.463
flat angles C4'-P-C4' energy: -11.905
flat angles P-C4'-P energy: -6.164
tors. eta vs tors. theta energy: -14.678
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: 1, replica: 8
=====================================
Write number: 111
Temperature: 0.900000
Total energy: -338.230724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.230724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.362035 (E_RNA)
where:
Base-Base interactions energy: -257.200
where: short stacking energy: -94.514
Base-Backbone interact. energy: 1.163
local terms energy: -82.324694
where:
bonds (distance) C4'-P energy: -12.272
bonds (distance) P-C4' energy: -16.866
flat angles C4'-P-C4' energy: -18.980
flat angles P-C4'-P energy: -11.127
tors. eta vs tors. theta energy: -23.080
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: 2, replica: 3
=====================================
Write number: 111
Temperature: 0.964286
Total energy: -306.813769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.813769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.065639 (E_RNA)
where:
Base-Base interactions energy: -219.366
where: short stacking energy: -86.472
Base-Backbone interact. energy: -0.173
local terms energy: -87.526870
where:
bonds (distance) C4'-P energy: -17.141
bonds (distance) P-C4' energy: -21.070
flat angles C4'-P-C4' energy: -19.636
flat angles P-C4'-P energy: -9.905
tors. eta vs tors. theta energy: -19.775
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: 3, replica: 1
=====================================
Write number: 111
Temperature: 1.028571
Total energy: -294.871662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.871662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.140237 (E_RNA)
where:
Base-Base interactions energy: -213.343
where: short stacking energy: -85.439
Base-Backbone interact. energy: 0.002
local terms energy: -81.799492
where:
bonds (distance) C4'-P energy: -13.552
bonds (distance) P-C4' energy: -14.598
flat angles C4'-P-C4' energy: -22.179
flat angles P-C4'-P energy: -12.086
tors. eta vs tors. theta energy: -19.384
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: 4, replica: 2
=====================================
Write number: 111
Temperature: 1.092857
Total energy: -277.131170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.131170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.398865 (E_RNA)
where:
Base-Base interactions energy: -203.758
where: short stacking energy: -71.760
Base-Backbone interact. energy: -0.693
local terms energy: -72.948107
where:
bonds (distance) C4'-P energy: -17.560
bonds (distance) P-C4' energy: -11.600
flat angles C4'-P-C4' energy: -19.360
flat angles P-C4'-P energy: -10.574
tors. eta vs tors. theta energy: -13.854
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: 5, replica: 4
=====================================
Write number: 111
Temperature: 1.157143
Total energy: -229.232252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.232252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.381564 (E_RNA)
where:
Base-Base interactions energy: -158.561
where: short stacking energy: -59.773
Base-Backbone interact. energy: -1.292
local terms energy: -69.528764
where:
bonds (distance) C4'-P energy: -20.205
bonds (distance) P-C4' energy: -19.661
flat angles C4'-P-C4' energy: -11.604
flat angles P-C4'-P energy: -7.028
tors. eta vs tors. theta energy: -11.031
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: 6
=====================================
Write number: 111
Temperature: 1.221429
Total energy: -227.048923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.048923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.741168 (E_RNA)
where:
Base-Base interactions energy: -157.783
where: short stacking energy: -52.083
Base-Backbone interact. energy: 2.006
local terms energy: -71.963763
where:
bonds (distance) C4'-P energy: -18.408
bonds (distance) P-C4' energy: -20.211
flat angles C4'-P-C4' energy: -10.547
flat angles P-C4'-P energy: -11.436
tors. eta vs tors. theta energy: -11.361
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 111
Temperature: 1.285714
Total energy: -210.002139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.002139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.545639 (E_RNA)
where:
Base-Base interactions energy: -144.255
where: short stacking energy: -58.963
Base-Backbone interact. energy: -1.668
local terms energy: -69.622570
where:
bonds (distance) C4'-P energy: -14.044
bonds (distance) P-C4' energy: -14.124
flat angles C4'-P-C4' energy: -20.984
flat angles P-C4'-P energy: -13.160
tors. eta vs tors. theta energy: -7.310
Dist. restrs. and SS energy: 5.543 (S_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: -255.282713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.282713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.364739 (E_RNA)
where:
Base-Base interactions energy: -180.397
where: short stacking energy: -67.865
Base-Backbone interact. energy: -0.231
local terms energy: -74.736471
where:
bonds (distance) C4'-P energy: -17.357
bonds (distance) P-C4' energy: -22.817
flat angles C4'-P-C4' energy: -15.737
flat angles P-C4'-P energy: -7.586
tors. eta vs tors. theta energy: -11.239
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: 8
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -345.059041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.059041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.143275 (E_RNA)
where:
Base-Base interactions energy: -252.373
where: short stacking energy: -97.025
Base-Backbone interact. energy: 0.201
local terms energy: -92.971266
where:
bonds (distance) C4'-P energy: -15.484
bonds (distance) P-C4' energy: -19.423
flat angles C4'-P-C4' energy: -20.164
flat angles P-C4'-P energy: -13.791
tors. eta vs tors. theta energy: -24.109
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: 3
=====================================
Write number: 112
Temperature: 0.964286
Total energy: -306.555826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.555826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.729709 (E_RNA)
where:
Base-Base interactions energy: -219.544
where: short stacking energy: -81.850
Base-Backbone interact. energy: 0.587
local terms energy: -87.772602
where:
bonds (distance) C4'-P energy: -20.432
bonds (distance) P-C4' energy: -19.639
flat angles C4'-P-C4' energy: -15.540
flat angles P-C4'-P energy: -12.659
tors. eta vs tors. theta energy: -19.502
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 112
Temperature: 1.028571
Total energy: -295.264145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.264145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.569301 (E_RNA)
where:
Base-Base interactions energy: -217.429
where: short stacking energy: -82.826
Base-Backbone interact. energy: -0.334
local terms energy: -77.805591
where:
bonds (distance) C4'-P energy: -13.687
bonds (distance) P-C4' energy: -14.617
flat angles C4'-P-C4' energy: -16.810
flat angles P-C4'-P energy: -16.784
tors. eta vs tors. theta energy: -15.907
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 112
Temperature: 1.092857
Total energy: -279.649380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.649380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.984305 (E_RNA)
where:
Base-Base interactions energy: -211.181
where: short stacking energy: -77.613
Base-Backbone interact. energy: -1.264
local terms energy: -67.539041
where:
bonds (distance) C4'-P energy: -13.088
bonds (distance) P-C4' energy: -14.940
flat angles C4'-P-C4' energy: -16.041
flat angles P-C4'-P energy: -1.899
tors. eta vs tors. theta energy: -21.571
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 112
Temperature: 1.157143
Total energy: -235.178410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.178410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.385089 (E_RNA)
where:
Base-Base interactions energy: -157.086
where: short stacking energy: -55.228
Base-Backbone interact. energy: -0.476
local terms energy: -77.823414
where:
bonds (distance) C4'-P energy: -16.545
bonds (distance) P-C4' energy: -18.536
flat angles C4'-P-C4' energy: -15.483
flat angles P-C4'-P energy: -17.912
tors. eta vs tors. theta energy: -9.348
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: 6, replica: 6
=====================================
Write number: 112
Temperature: 1.221429
Total energy: -228.423639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.423639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.542199 (E_RNA)
where:
Base-Base interactions energy: -161.084
where: short stacking energy: -60.441
Base-Backbone interact. energy: 1.105
local terms energy: -69.563363
where:
bonds (distance) C4'-P energy: -19.851
bonds (distance) P-C4' energy: -14.518
flat angles C4'-P-C4' energy: -9.324
flat angles P-C4'-P energy: -7.994
tors. eta vs tors. theta energy: -17.876
Dist. restrs. and SS energy: 1.119 (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: 7
=====================================
Write number: 112
Temperature: 1.285714
Total energy: -239.071309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.071309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.679540 (E_RNA)
where:
Base-Base interactions energy: -163.811
where: short stacking energy: -58.418
Base-Backbone interact. energy: 1.108
local terms energy: -76.977033
where:
bonds (distance) C4'-P energy: -16.201
bonds (distance) P-C4' energy: -17.770
flat angles C4'-P-C4' energy: -16.045
flat angles P-C4'-P energy: -10.997
tors. eta vs tors. theta energy: -15.964
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -196.305631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.305631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.181925 (E_RNA)
where:
Base-Base interactions energy: -140.898
where: short stacking energy: -58.701
Base-Backbone interact. energy: -0.076
local terms energy: -66.208087
where:
bonds (distance) C4'-P energy: -9.858
bonds (distance) P-C4' energy: -15.603
flat angles C4'-P-C4' energy: -18.385
flat angles P-C4'-P energy: -9.828
tors. eta vs tors. theta energy: -12.534
Dist. restrs. and SS energy: 10.876 (S_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: -343.952194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.952194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.000158 (E_RNA)
where:
Base-Base interactions energy: -240.510
where: short stacking energy: -88.278
Base-Backbone interact. energy: -0.460
local terms energy: -103.029774
where:
bonds (distance) C4'-P energy: -19.164
bonds (distance) P-C4' energy: -22.968
flat angles C4'-P-C4' energy: -22.580
flat angles P-C4'-P energy: -15.268
tors. eta vs tors. theta energy: -23.050
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: 3
=====================================
Write number: 113
Temperature: 0.964286
Total energy: -309.684224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.684224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.866873 (E_RNA)
where:
Base-Base interactions energy: -217.908
where: short stacking energy: -84.610
Base-Backbone interact. energy: -0.754
local terms energy: -91.203984
where:
bonds (distance) C4'-P energy: -21.077
bonds (distance) P-C4' energy: -17.915
flat angles C4'-P-C4' energy: -18.138
flat angles P-C4'-P energy: -14.758
tors. eta vs tors. theta energy: -19.316
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: 1
=====================================
Write number: 113
Temperature: 1.028571
Total energy: -293.823609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.823609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.082932 (E_RNA)
where:
Base-Base interactions energy: -205.931
where: short stacking energy: -74.303
Base-Backbone interact. energy: 0.011
local terms energy: -88.163102
where:
bonds (distance) C4'-P energy: -18.776
bonds (distance) P-C4' energy: -18.252
flat angles C4'-P-C4' energy: -20.119
flat angles P-C4'-P energy: -13.246
tors. eta vs tors. theta energy: -17.769
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 113
Temperature: 1.092857
Total energy: -248.776179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.776179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.263935 (E_RNA)
where:
Base-Base interactions energy: -179.766
where: short stacking energy: -67.977
Base-Backbone interact. energy: -0.277
local terms energy: -69.221321
where:
bonds (distance) C4'-P energy: -18.142
bonds (distance) P-C4' energy: -16.373
flat angles C4'-P-C4' energy: -15.809
flat angles P-C4'-P energy: -9.689
tors. eta vs tors. theta energy: -9.208
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: 2
=====================================
Write number: 113
Temperature: 1.157143
Total energy: -270.979931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.979931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.454231 (E_RNA)
where:
Base-Base interactions energy: -191.042
where: short stacking energy: -67.207
Base-Backbone interact. energy: 0.773
local terms energy: -81.185565
where:
bonds (distance) C4'-P energy: -18.349
bonds (distance) P-C4' energy: -18.719
flat angles C4'-P-C4' energy: -19.345
flat angles P-C4'-P energy: -8.981
tors. eta vs tors. theta energy: -15.792
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 113
Temperature: 1.221429
Total energy: -244.522883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.522883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.830022 (E_RNA)
where:
Base-Base interactions energy: -169.766
where: short stacking energy: -67.255
Base-Backbone interact. energy: 1.945
local terms energy: -77.009267
where:
bonds (distance) C4'-P energy: -15.944
bonds (distance) P-C4' energy: -11.491
flat angles C4'-P-C4' energy: -20.739
flat angles P-C4'-P energy: -11.736
tors. eta vs tors. theta energy: -17.099
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: 6
=====================================
Write number: 113
Temperature: 1.285714
Total energy: -236.788840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.788840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.214186 (E_RNA)
where:
Base-Base interactions energy: -174.327
where: short stacking energy: -66.901
Base-Backbone interact. energy: 1.407
local terms energy: -68.294724
where:
bonds (distance) C4'-P energy: -11.302
bonds (distance) P-C4' energy: -19.382
flat angles C4'-P-C4' energy: -15.494
flat angles P-C4'-P energy: -7.814
tors. eta vs tors. theta energy: -14.303
Dist. restrs. and SS energy: 4.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 113
Temperature: 1.350000
Total energy: -181.820844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.820844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.715849 (E_RNA)
where:
Base-Base interactions energy: -122.003
where: short stacking energy: -48.492
Base-Backbone interact. energy: 0.972
local terms energy: -67.684435
where:
bonds (distance) C4'-P energy: -17.770
bonds (distance) P-C4' energy: -15.252
flat angles C4'-P-C4' energy: -9.866
flat angles P-C4'-P energy: -14.973
tors. eta vs tors. theta energy: -9.824
Dist. restrs. and SS energy: 6.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 114
Temperature: 0.900000
Total energy: -347.327694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.327694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.327694 (E_RNA)
where:
Base-Base interactions energy: -251.603
where: short stacking energy: -97.890
Base-Backbone interact. energy: -0.214
local terms energy: -95.510749
where:
bonds (distance) C4'-P energy: -17.104
bonds (distance) P-C4' energy: -19.937
flat angles C4'-P-C4' energy: -19.376
flat angles P-C4'-P energy: -14.483
tors. eta vs tors. theta energy: -24.611
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: 114
Temperature: 0.964286
Total energy: -313.382071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.382071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.386491 (E_RNA)
where:
Base-Base interactions energy: -227.557
where: short stacking energy: -84.361
Base-Backbone interact. energy: -0.450
local terms energy: -85.379009
where:
bonds (distance) C4'-P energy: -16.424
bonds (distance) P-C4' energy: -13.630
flat angles C4'-P-C4' energy: -20.773
flat angles P-C4'-P energy: -14.906
tors. eta vs tors. theta energy: -19.647
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 114
Temperature: 1.028571
Total energy: -301.137713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.137713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.195810 (E_RNA)
where:
Base-Base interactions energy: -211.441
where: short stacking energy: -79.904
Base-Backbone interact. energy: -0.074
local terms energy: -89.680795
where:
bonds (distance) C4'-P energy: -19.443
bonds (distance) P-C4' energy: -20.542
flat angles C4'-P-C4' energy: -17.836
flat angles P-C4'-P energy: -12.963
tors. eta vs tors. theta energy: -18.897
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 114
Temperature: 1.092857
Total energy: -256.284150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.284150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.440560 (E_RNA)
where:
Base-Base interactions energy: -184.111
where: short stacking energy: -69.654
Base-Backbone interact. energy: -1.068
local terms energy: -71.261777
where:
bonds (distance) C4'-P energy: -16.695
bonds (distance) P-C4' energy: -15.853
flat angles C4'-P-C4' energy: -20.631
flat angles P-C4'-P energy: -10.069
tors. eta vs tors. theta energy: -8.014
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 114
Temperature: 1.157143
Total energy: -280.777554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.777554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.856780 (E_RNA)
where:
Base-Base interactions energy: -201.580
where: short stacking energy: -73.289
Base-Backbone interact. energy: 2.478
local terms energy: -81.754011
where:
bonds (distance) C4'-P energy: -7.271
bonds (distance) P-C4' energy: -17.739
flat angles C4'-P-C4' energy: -22.308
flat angles P-C4'-P energy: -15.160
tors. eta vs tors. theta energy: -19.275
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: 114
Temperature: 1.221429
Total energy: -272.487003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.487003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.738921 (E_RNA)
where:
Base-Base interactions energy: -196.083
where: short stacking energy: -76.481
Base-Backbone interact. energy: -1.422
local terms energy: -75.234088
where:
bonds (distance) C4'-P energy: -16.401
bonds (distance) P-C4' energy: -15.596
flat angles C4'-P-C4' energy: -15.487
flat angles P-C4'-P energy: -10.766
tors. eta vs tors. theta energy: -16.984
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: 5
=====================================
Write number: 114
Temperature: 1.285714
Total energy: -194.365124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.365124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.878897 (E_RNA)
where:
Base-Base interactions energy: -138.031
where: short stacking energy: -49.585
Base-Backbone interact. energy: -1.090
local terms energy: -56.757901
where:
bonds (distance) C4'-P energy: -8.159
bonds (distance) P-C4' energy: -16.339
flat angles C4'-P-C4' energy: -11.376
flat angles P-C4'-P energy: -11.964
tors. eta vs tors. theta energy: -8.920
Dist. restrs. and SS energy: 1.514 (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: 6
=====================================
Write number: 114
Temperature: 1.350000
Total energy: -218.606363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.606363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.460823 (E_RNA)
where:
Base-Base interactions energy: -157.780
where: short stacking energy: -65.505
Base-Backbone interact. energy: 2.813
local terms energy: -64.493827
where:
bonds (distance) C4'-P energy: -14.645
bonds (distance) P-C4' energy: -6.497
flat angles C4'-P-C4' energy: -17.630
flat angles P-C4'-P energy: -8.402
tors. eta vs tors. theta energy: -17.320
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: 1, replica: 8
=====================================
Write number: 115
Temperature: 0.900000
Total energy: -339.671289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.671289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.980948 (E_RNA)
where:
Base-Base interactions energy: -243.309
where: short stacking energy: -97.944
Base-Backbone interact. energy: 2.549
local terms energy: -99.221186
where:
bonds (distance) C4'-P energy: -17.410
bonds (distance) P-C4' energy: -19.113
flat angles C4'-P-C4' energy: -23.793
flat angles P-C4'-P energy: -14.785
tors. eta vs tors. theta energy: -24.120
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 115
Temperature: 0.964286
Total energy: -326.536704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.536704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.610617 (E_RNA)
where:
Base-Base interactions energy: -231.258
where: short stacking energy: -95.313
Base-Backbone interact. energy: -0.216
local terms energy: -95.136723
where:
bonds (distance) C4'-P energy: -17.924
bonds (distance) P-C4' energy: -21.830
flat angles C4'-P-C4' energy: -20.677
flat angles P-C4'-P energy: -11.794
tors. eta vs tors. theta energy: -22.911
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: 1
=====================================
Write number: 115
Temperature: 1.028571
Total energy: -306.207864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.207864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.316615 (E_RNA)
where:
Base-Base interactions energy: -220.801
where: short stacking energy: -80.290
Base-Backbone interact. energy: -1.185
local terms energy: -84.331351
where:
bonds (distance) C4'-P energy: -14.807
bonds (distance) P-C4' energy: -20.297
flat angles C4'-P-C4' energy: -19.657
flat angles P-C4'-P energy: -13.098
tors. eta vs tors. theta energy: -16.473
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 115
Temperature: 1.092857
Total energy: -277.212888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.212888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.339565 (E_RNA)
where:
Base-Base interactions energy: -205.120
where: short stacking energy: -77.715
Base-Backbone interact. energy: -0.253
local terms energy: -71.966694
where:
bonds (distance) C4'-P energy: -10.992
bonds (distance) P-C4' energy: -9.467
flat angles C4'-P-C4' energy: -21.252
flat angles P-C4'-P energy: -13.436
tors. eta vs tors. theta energy: -16.819
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 115
Temperature: 1.157143
Total energy: -242.836233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.836233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.987413 (E_RNA)
where:
Base-Base interactions energy: -179.995
where: short stacking energy: -74.415
Base-Backbone interact. energy: -1.055
local terms energy: -61.937791
where:
bonds (distance) C4'-P energy: -18.214
bonds (distance) P-C4' energy: -5.366
flat angles C4'-P-C4' energy: -18.917
flat angles P-C4'-P energy: -8.098
tors. eta vs tors. theta energy: -11.342
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: 115
Temperature: 1.221429
Total energy: -270.956280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.956280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.091101 (E_RNA)
where:
Base-Base interactions energy: -195.098
where: short stacking energy: -66.291
Base-Backbone interact. energy: -0.387
local terms energy: -75.606046
where:
bonds (distance) C4'-P energy: -18.246
bonds (distance) P-C4' energy: -18.427
flat angles C4'-P-C4' energy: -17.978
flat angles P-C4'-P energy: -10.805
tors. eta vs tors. theta energy: -10.151
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: 5
=====================================
Write number: 115
Temperature: 1.285714
Total energy: -197.681468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.681468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.324562 (E_RNA)
where:
Base-Base interactions energy: -134.884
where: short stacking energy: -58.973
Base-Backbone interact. energy: -1.253
local terms energy: -66.186683
where:
bonds (distance) C4'-P energy: -15.162
bonds (distance) P-C4' energy: -14.488
flat angles C4'-P-C4' energy: -15.697
flat angles P-C4'-P energy: -13.464
tors. eta vs tors. theta energy: -7.375
Dist. restrs. and SS energy: 4.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -189.184844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.184844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.950918 (E_RNA)
where:
Base-Base interactions energy: -131.486
where: short stacking energy: -55.007
Base-Backbone interact. energy: -0.389
local terms energy: -62.076087
where:
bonds (distance) C4'-P energy: -13.402
bonds (distance) P-C4' energy: -16.735
flat angles C4'-P-C4' energy: -21.080
flat angles P-C4'-P energy: 0.690
tors. eta vs tors. theta energy: -11.549
Dist. restrs. and SS energy: 4.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 116
Temperature: 0.900000
Total energy: -343.673462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.673462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.706787 (E_RNA)
where:
Base-Base interactions energy: -244.229
where: short stacking energy: -97.002
Base-Backbone interact. energy: -0.269
local terms energy: -99.209029
where:
bonds (distance) C4'-P energy: -20.006
bonds (distance) P-C4' energy: -24.023
flat angles C4'-P-C4' energy: -18.547
flat angles P-C4'-P energy: -15.368
tors. eta vs tors. theta energy: -21.265
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: 116
Temperature: 0.964286
Total energy: -339.099662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.099662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.184086 (E_RNA)
where:
Base-Base interactions energy: -243.437
where: short stacking energy: -90.425
Base-Backbone interact. energy: -0.237
local terms energy: -95.510228
where:
bonds (distance) C4'-P energy: -18.068
bonds (distance) P-C4' energy: -20.173
flat angles C4'-P-C4' energy: -20.356
flat angles P-C4'-P energy: -13.278
tors. eta vs tors. theta energy: -23.637
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: 1
=====================================
Write number: 116
Temperature: 1.028571
Total energy: -305.396828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.396828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.401904 (E_RNA)
where:
Base-Base interactions energy: -217.329
where: short stacking energy: -81.877
Base-Backbone interact. energy: -0.132
local terms energy: -87.941513
where:
bonds (distance) C4'-P energy: -15.732
bonds (distance) P-C4' energy: -20.852
flat angles C4'-P-C4' energy: -22.481
flat angles P-C4'-P energy: -9.676
tors. eta vs tors. theta energy: -19.200
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: 7
=====================================
Write number: 116
Temperature: 1.092857
Total energy: -290.478916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.478916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.527369 (E_RNA)
where:
Base-Base interactions energy: -199.798
where: short stacking energy: -77.454
Base-Backbone interact. energy: 3.739
local terms energy: -94.467944
where:
bonds (distance) C4'-P energy: -20.032
bonds (distance) P-C4' energy: -21.680
flat angles C4'-P-C4' energy: -16.444
flat angles P-C4'-P energy: -16.742
tors. eta vs tors. theta energy: -19.570
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: 2
=====================================
Write number: 116
Temperature: 1.157143
Total energy: -265.549500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.549500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.855536 (E_RNA)
where:
Base-Base interactions energy: -192.980
where: short stacking energy: -71.166
Base-Backbone interact. energy: 1.462
local terms energy: -74.337423
where:
bonds (distance) C4'-P energy: -10.974
bonds (distance) P-C4' energy: -20.477
flat angles C4'-P-C4' energy: -13.858
flat angles P-C4'-P energy: -13.199
tors. eta vs tors. theta energy: -15.830
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: 4
=====================================
Write number: 116
Temperature: 1.221429
Total energy: -232.726287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.726287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.825002 (E_RNA)
where:
Base-Base interactions energy: -166.316
where: short stacking energy: -57.666
Base-Backbone interact. energy: -0.223
local terms energy: -66.285430
where:
bonds (distance) C4'-P energy: -17.335
bonds (distance) P-C4' energy: -17.691
flat angles C4'-P-C4' energy: -10.934
flat angles P-C4'-P energy: -12.361
tors. eta vs tors. theta energy: -7.964
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 116
Temperature: 1.285714
Total energy: -188.419814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.419814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.251134 (E_RNA)
where:
Base-Base interactions energy: -130.433
where: short stacking energy: -44.391
Base-Backbone interact. energy: -0.130
local terms energy: -61.688187
where:
bonds (distance) C4'-P energy: -13.801
bonds (distance) P-C4' energy: -13.989
flat angles C4'-P-C4' energy: -17.927
flat angles P-C4'-P energy: -11.023
tors. eta vs tors. theta energy: -4.948
Dist. restrs. and SS energy: 3.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 116
Temperature: 1.350000
Total energy: -207.925540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.925540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.920874 (E_RNA)
where:
Base-Base interactions energy: -147.467
where: short stacking energy: -71.575
Base-Backbone interact. energy: 1.683
local terms energy: -67.136117
where:
bonds (distance) C4'-P energy: -18.532
bonds (distance) P-C4' energy: -21.799
flat angles C4'-P-C4' energy: -10.526
flat angles P-C4'-P energy: -5.093
tors. eta vs tors. theta energy: -11.186
Dist. restrs. and SS energy: 4.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -345.622360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.622360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.648789 (E_RNA)
where:
Base-Base interactions energy: -246.171
where: short stacking energy: -95.694
Base-Backbone interact. energy: -0.352
local terms energy: -99.125703
where:
bonds (distance) C4'-P energy: -18.479
bonds (distance) P-C4' energy: -18.607
flat angles C4'-P-C4' energy: -22.588
flat angles P-C4'-P energy: -16.040
tors. eta vs tors. theta energy: -23.412
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 117
Temperature: 0.964286
Total energy: -342.227974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.227974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.263450 (E_RNA)
where:
Base-Base interactions energy: -248.622
where: short stacking energy: -92.143
Base-Backbone interact. energy: -0.416
local terms energy: -93.226091
where:
bonds (distance) C4'-P energy: -16.787
bonds (distance) P-C4' energy: -22.784
flat angles C4'-P-C4' energy: -18.885
flat angles P-C4'-P energy: -11.787
tors. eta vs tors. theta energy: -22.982
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: 1
=====================================
Write number: 117
Temperature: 1.028571
Total energy: -316.785768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.785768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.822979 (E_RNA)
where:
Base-Base interactions energy: -228.716
where: short stacking energy: -87.841
Base-Backbone interact. energy: -0.624
local terms energy: -87.483084
where:
bonds (distance) C4'-P energy: -16.196
bonds (distance) P-C4' energy: -17.056
flat angles C4'-P-C4' energy: -19.412
flat angles P-C4'-P energy: -15.731
tors. eta vs tors. theta energy: -19.088
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: 2
=====================================
Write number: 117
Temperature: 1.092857
Total energy: -282.981911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.981911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.046562 (E_RNA)
where:
Base-Base interactions energy: -206.007
where: short stacking energy: -74.451
Base-Backbone interact. energy: -0.462
local terms energy: -76.577260
where:
bonds (distance) C4'-P energy: -17.051
bonds (distance) P-C4' energy: -15.162
flat angles C4'-P-C4' energy: -15.511
flat angles P-C4'-P energy: -13.119
tors. eta vs tors. theta energy: -15.735
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: 7
=====================================
Write number: 117
Temperature: 1.157143
Total energy: -290.000571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.000571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.000571 (E_RNA)
where:
Base-Base interactions energy: -200.115
where: short stacking energy: -77.550
Base-Backbone interact. energy: 0.116
local terms energy: -90.001377
where:
bonds (distance) C4'-P energy: -14.962
bonds (distance) P-C4' energy: -19.552
flat angles C4'-P-C4' energy: -22.331
flat angles P-C4'-P energy: -13.570
tors. eta vs tors. theta energy: -19.586
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: 117
Temperature: 1.221429
Total energy: -227.610029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.610029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.721644 (E_RNA)
where:
Base-Base interactions energy: -165.460
where: short stacking energy: -66.855
Base-Backbone interact. energy: -1.044
local terms energy: -61.217332
where:
bonds (distance) C4'-P energy: -13.474
bonds (distance) P-C4' energy: -18.854
flat angles C4'-P-C4' energy: -8.215
flat angles P-C4'-P energy: -11.652
tors. eta vs tors. theta energy: -9.022
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: 117
Temperature: 1.285714
Total energy: -183.471578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.471578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.611745 (E_RNA)
where:
Base-Base interactions energy: -132.457
where: short stacking energy: -52.022
Base-Backbone interact. energy: -0.251
local terms energy: -53.903549
where:
bonds (distance) C4'-P energy: -9.995
bonds (distance) P-C4' energy: -12.349
flat angles C4'-P-C4' energy: -19.025
flat angles P-C4'-P energy: -10.474
tors. eta vs tors. theta energy: -2.060
Dist. restrs. and SS energy: 3.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 117
Temperature: 1.350000
Total energy: -208.458102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.458102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.112967 (E_RNA)
where:
Base-Base interactions energy: -142.580
where: short stacking energy: -54.267
Base-Backbone interact. energy: -0.672
local terms energy: -71.861476
where:
bonds (distance) C4'-P energy: -17.908
bonds (distance) P-C4' energy: -15.091
flat angles C4'-P-C4' energy: -17.489
flat angles P-C4'-P energy: -9.404
tors. eta vs tors. theta energy: -11.968
Dist. restrs. and SS energy: 6.655 (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: 3
=====================================
Write number: 118
Temperature: 0.900000
Total energy: -341.564772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.564772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.608770 (E_RNA)
where:
Base-Base interactions energy: -248.809
where: short stacking energy: -98.574
Base-Backbone interact. energy: -0.684
local terms energy: -92.115177
where:
bonds (distance) C4'-P energy: -16.412
bonds (distance) P-C4' energy: -21.427
flat angles C4'-P-C4' energy: -18.488
flat angles P-C4'-P energy: -12.737
tors. eta vs tors. theta energy: -23.052
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: 8
=====================================
Write number: 118
Temperature: 0.964286
Total energy: -348.743005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.743005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.844686 (E_RNA)
where:
Base-Base interactions energy: -249.707
where: short stacking energy: -97.671
Base-Backbone interact. energy: -0.905
local terms energy: -98.233113
where:
bonds (distance) C4'-P energy: -19.036
bonds (distance) P-C4' energy: -21.974
flat angles C4'-P-C4' energy: -23.245
flat angles P-C4'-P energy: -12.520
tors. eta vs tors. theta energy: -21.457
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: 118
Temperature: 1.028571
Total energy: -287.472257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.472257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.740986 (E_RNA)
where:
Base-Base interactions energy: -199.593
where: short stacking energy: -67.835
Base-Backbone interact. energy: -2.182
local terms energy: -85.966328
where:
bonds (distance) C4'-P energy: -21.628
bonds (distance) P-C4' energy: -17.775
flat angles C4'-P-C4' energy: -16.863
flat angles P-C4'-P energy: -14.540
tors. eta vs tors. theta energy: -15.160
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 118
Temperature: 1.092857
Total energy: -296.173239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.173239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.585430 (E_RNA)
where:
Base-Base interactions energy: -207.884
where: short stacking energy: -76.009
Base-Backbone interact. energy: -0.361
local terms energy: -88.340390
where:
bonds (distance) C4'-P energy: -18.974
bonds (distance) P-C4' energy: -17.934
flat angles C4'-P-C4' energy: -19.566
flat angles P-C4'-P energy: -14.613
tors. eta vs tors. theta energy: -17.254
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: 5, replica: 7
=====================================
Write number: 118
Temperature: 1.157143
Total energy: -280.480369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.480369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.481531 (E_RNA)
where:
Base-Base interactions energy: -189.850
where: short stacking energy: -74.266
Base-Backbone interact. energy: -0.280
local terms energy: -90.351292
where:
bonds (distance) C4'-P energy: -16.010
bonds (distance) P-C4' energy: -17.826
flat angles C4'-P-C4' energy: -18.462
flat angles P-C4'-P energy: -14.701
tors. eta vs tors. theta energy: -23.352
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: 6, replica: 4
=====================================
Write number: 118
Temperature: 1.221429
Total energy: -216.938546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.938546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.670544 (E_RNA)
where:
Base-Base interactions energy: -156.621
where: short stacking energy: -57.145
Base-Backbone interact. energy: -0.648
local terms energy: -60.401733
where:
bonds (distance) C4'-P energy: -16.216
bonds (distance) P-C4' energy: -12.417
flat angles C4'-P-C4' energy: -13.080
flat angles P-C4'-P energy: -8.585
tors. eta vs tors. theta energy: -10.104
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 118
Temperature: 1.285714
Total energy: -222.521835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.521835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.735039 (E_RNA)
where:
Base-Base interactions energy: -164.590
where: short stacking energy: -69.646
Base-Backbone interact. energy: 0.329
local terms energy: -61.474539
where:
bonds (distance) C4'-P energy: -9.288
bonds (distance) P-C4' energy: -18.779
flat angles C4'-P-C4' energy: -13.819
flat angles P-C4'-P energy: -5.588
tors. eta vs tors. theta energy: -14.001
Dist. restrs. and SS energy: 3.213 (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: 6
=====================================
Write number: 118
Temperature: 1.350000
Total energy: -160.888517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.888517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.873342 (E_RNA)
where:
Base-Base interactions energy: -112.716
where: short stacking energy: -37.258
Base-Backbone interact. energy: -0.313
local terms energy: -49.844170
where:
bonds (distance) C4'-P energy: -16.583
bonds (distance) P-C4' energy: -15.529
flat angles C4'-P-C4' energy: -16.139
flat angles P-C4'-P energy: -6.136
tors. eta vs tors. theta energy: 4.542
Dist. restrs. and SS energy: 1.985 (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: 3
=====================================
Write number: 119
Temperature: 0.900000
Total energy: -330.694576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.694576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.811875 (E_RNA)
where:
Base-Base interactions energy: -239.061
where: short stacking energy: -94.167
Base-Backbone interact. energy: -0.296
local terms energy: -91.454925
where:
bonds (distance) C4'-P energy: -18.379
bonds (distance) P-C4' energy: -20.838
flat angles C4'-P-C4' energy: -17.776
flat angles P-C4'-P energy: -13.107
tors. eta vs tors. theta energy: -21.354
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 119
Temperature: 0.964286
Total energy: -336.324833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.324833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.361734 (E_RNA)
where:
Base-Base interactions energy: -243.970
where: short stacking energy: -99.148
Base-Backbone interact. energy: 0.989
local terms energy: -93.380954
where:
bonds (distance) C4'-P energy: -12.900
bonds (distance) P-C4' energy: -17.204
flat angles C4'-P-C4' energy: -22.857
flat angles P-C4'-P energy: -13.904
tors. eta vs tors. theta energy: -26.515
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: 2
=====================================
Write number: 119
Temperature: 1.028571
Total energy: -285.859191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.859191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.002663 (E_RNA)
where:
Base-Base interactions energy: -205.697
where: short stacking energy: -71.907
Base-Backbone interact. energy: -0.633
local terms energy: -79.672643
where:
bonds (distance) C4'-P energy: -19.071
bonds (distance) P-C4' energy: -19.169
flat angles C4'-P-C4' energy: -17.013
flat angles P-C4'-P energy: -9.140
tors. eta vs tors. theta energy: -15.279
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 119
Temperature: 1.092857
Total energy: -277.772138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.772138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.786451 (E_RNA)
where:
Base-Base interactions energy: -194.885
where: short stacking energy: -73.550
Base-Backbone interact. energy: 1.005
local terms energy: -83.905956
where:
bonds (distance) C4'-P energy: -14.112
bonds (distance) P-C4' energy: -17.691
flat angles C4'-P-C4' energy: -14.862
flat angles P-C4'-P energy: -13.956
tors. eta vs tors. theta energy: -23.286
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: 1
=====================================
Write number: 119
Temperature: 1.157143
Total energy: -295.877352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.877352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.972932 (E_RNA)
where:
Base-Base interactions energy: -206.096
where: short stacking energy: -69.078
Base-Backbone interact. energy: -0.576
local terms energy: -89.301427
where:
bonds (distance) C4'-P energy: -15.742
bonds (distance) P-C4' energy: -23.078
flat angles C4'-P-C4' energy: -19.331
flat angles P-C4'-P energy: -12.762
tors. eta vs tors. theta energy: -18.388
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: 119
Temperature: 1.221429
Total energy: -224.871321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.871321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.995812 (E_RNA)
where:
Base-Base interactions energy: -161.272
where: short stacking energy: -48.970
Base-Backbone interact. energy: 0.844
local terms energy: -67.568086
where:
bonds (distance) C4'-P energy: -11.730
bonds (distance) P-C4' energy: -17.269
flat angles C4'-P-C4' energy: -16.779
flat angles P-C4'-P energy: -11.293
tors. eta vs tors. theta energy: -10.497
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: 7, replica: 4
=====================================
Write number: 119
Temperature: 1.285714
Total energy: -210.896276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.896276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.291877 (E_RNA)
where:
Base-Base interactions energy: -156.604
where: short stacking energy: -60.006
Base-Backbone interact. energy: -1.724
local terms energy: -52.963725
where:
bonds (distance) C4'-P energy: -13.473
bonds (distance) P-C4' energy: -9.061
flat angles C4'-P-C4' energy: -17.678
flat angles P-C4'-P energy: -4.229
tors. eta vs tors. theta energy: -8.523
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: 8, replica: 6
=====================================
Write number: 119
Temperature: 1.350000
Total energy: -194.457359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.457359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.061728 (E_RNA)
where:
Base-Base interactions energy: -127.428
where: short stacking energy: -53.138
Base-Backbone interact. energy: -0.956
local terms energy: -70.677750
where:
bonds (distance) C4'-P energy: -16.441
bonds (distance) P-C4' energy: -18.967
flat angles C4'-P-C4' energy: -15.882
flat angles P-C4'-P energy: -10.670
tors. eta vs tors. theta energy: -8.717
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: 1, replica: 8
=====================================
Write number: 120
Temperature: 0.900000
Total energy: -348.567738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.567738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.639095 (E_RNA)
where:
Base-Base interactions energy: -249.548
where: short stacking energy: -101.450
Base-Backbone interact. energy: -0.631
local terms energy: -98.460649
where:
bonds (distance) C4'-P energy: -21.926
bonds (distance) P-C4' energy: -18.476
flat angles C4'-P-C4' energy: -19.198
flat angles P-C4'-P energy: -14.445
tors. eta vs tors. theta energy: -24.415
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 120
Temperature: 0.964286
Total energy: -324.659152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.659152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.747519 (E_RNA)
where:
Base-Base interactions energy: -233.799
where: short stacking energy: -93.629
Base-Backbone interact. energy: -0.210
local terms energy: -90.738081
where:
bonds (distance) C4'-P energy: -21.781
bonds (distance) P-C4' energy: -18.253
flat angles C4'-P-C4' energy: -22.029
flat angles P-C4'-P energy: -6.766
tors. eta vs tors. theta energy: -21.909
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 120
Temperature: 1.028571
Total energy: -290.878148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.878148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.086905 (E_RNA)
where:
Base-Base interactions energy: -204.070
where: short stacking energy: -83.713
Base-Backbone interact. energy: -0.179
local terms energy: -86.838233
where:
bonds (distance) C4'-P energy: -18.266
bonds (distance) P-C4' energy: -19.684
flat angles C4'-P-C4' energy: -13.722
flat angles P-C4'-P energy: -14.662
tors. eta vs tors. theta energy: -20.503
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 120
Temperature: 1.092857
Total energy: -277.366400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.366400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.436895 (E_RNA)
where:
Base-Base interactions energy: -200.344
where: short stacking energy: -67.433
Base-Backbone interact. energy: -1.418
local terms energy: -75.674811
where:
bonds (distance) C4'-P energy: -17.207
bonds (distance) P-C4' energy: -20.091
flat angles C4'-P-C4' energy: -12.500
flat angles P-C4'-P energy: -14.012
tors. eta vs tors. theta energy: -11.864
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 120
Temperature: 1.157143
Total energy: -319.452883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.452883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.581931 (E_RNA)
where:
Base-Base interactions energy: -228.167
where: short stacking energy: -91.128
Base-Backbone interact. energy: -0.367
local terms energy: -91.047846
where:
bonds (distance) C4'-P energy: -17.417
bonds (distance) P-C4' energy: -14.808
flat angles C4'-P-C4' energy: -21.245
flat angles P-C4'-P energy: -13.424
tors. eta vs tors. theta energy: -24.154
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: 5
=====================================
Write number: 120
Temperature: 1.221429
Total energy: -210.964703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.964703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.754804 (E_RNA)
where:
Base-Base interactions energy: -143.521
where: short stacking energy: -60.251
Base-Backbone interact. energy: -1.016
local terms energy: -70.217829
where:
bonds (distance) C4'-P energy: -11.510
bonds (distance) P-C4' energy: -16.925
flat angles C4'-P-C4' energy: -17.371
flat angles P-C4'-P energy: -12.530
tors. eta vs tors. theta energy: -11.882
Dist. restrs. and SS energy: 3.790 (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: 120
Temperature: 1.285714
Total energy: -169.960599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.960599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.959667 (E_RNA)
where:
Base-Base interactions energy: -110.245
where: short stacking energy: -53.546
Base-Backbone interact. energy: -0.377
local terms energy: -65.338127
where:
bonds (distance) C4'-P energy: -10.220
bonds (distance) P-C4' energy: -15.229
flat angles C4'-P-C4' energy: -18.880
flat angles P-C4'-P energy: -16.319
tors. eta vs tors. theta energy: -4.691
Dist. restrs. and SS energy: 5.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -197.813897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.813897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.415450 (E_RNA)
where:
Base-Base interactions energy: -137.497
where: short stacking energy: -49.977
Base-Backbone interact. energy: -0.643
local terms energy: -60.275728
where:
bonds (distance) C4'-P energy: -17.862
bonds (distance) P-C4' energy: -14.749
flat angles C4'-P-C4' energy: -12.348
flat angles P-C4'-P energy: -9.081
tors. eta vs tors. theta energy: -6.236
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -342.120832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.120832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.426873 (E_RNA)
where:
Base-Base interactions energy: -248.854
where: short stacking energy: -102.140
Base-Backbone interact. energy: -0.475
local terms energy: -93.097211
where:
bonds (distance) C4'-P energy: -19.803
bonds (distance) P-C4' energy: -20.675
flat angles C4'-P-C4' energy: -18.508
flat angles P-C4'-P energy: -7.263
tors. eta vs tors. theta energy: -26.849
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 121
Temperature: 0.964286
Total energy: -296.569524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.569524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.756704 (E_RNA)
where:
Base-Base interactions energy: -209.309
where: short stacking energy: -89.237
Base-Backbone interact. energy: 0.933
local terms energy: -88.380578
where:
bonds (distance) C4'-P energy: -17.652
bonds (distance) P-C4' energy: -21.864
flat angles C4'-P-C4' energy: -16.586
flat angles P-C4'-P energy: -8.949
tors. eta vs tors. theta energy: -23.330
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 121
Temperature: 1.028571
Total energy: -339.277820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.277820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.298020 (E_RNA)
where:
Base-Base interactions energy: -243.421
where: short stacking energy: -93.242
Base-Backbone interact. energy: -0.942
local terms energy: -94.934283
where:
bonds (distance) C4'-P energy: -18.036
bonds (distance) P-C4' energy: -22.603
flat angles C4'-P-C4' energy: -20.790
flat angles P-C4'-P energy: -9.179
tors. eta vs tors. theta energy: -24.326
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 121
Temperature: 1.092857
Total energy: -302.475349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.475349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.604178 (E_RNA)
where:
Base-Base interactions energy: -213.461
where: short stacking energy: -85.773
Base-Backbone interact. energy: -0.353
local terms energy: -88.789973
where:
bonds (distance) C4'-P energy: -17.870
bonds (distance) P-C4' energy: -18.149
flat angles C4'-P-C4' energy: -17.210
flat angles P-C4'-P energy: -16.844
tors. eta vs tors. theta energy: -18.717
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: 2
=====================================
Write number: 121
Temperature: 1.157143
Total energy: -271.032711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.032711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.474612 (E_RNA)
where:
Base-Base interactions energy: -195.037
where: short stacking energy: -67.748
Base-Backbone interact. energy: -0.626
local terms energy: -75.811523
where:
bonds (distance) C4'-P energy: -16.454
bonds (distance) P-C4' energy: -14.257
flat angles C4'-P-C4' energy: -16.007
flat angles P-C4'-P energy: -11.349
tors. eta vs tors. theta energy: -17.745
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: 6, replica: 6
=====================================
Write number: 121
Temperature: 1.221429
Total energy: -195.377717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.377717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.213877 (E_RNA)
where:
Base-Base interactions energy: -131.034
where: short stacking energy: -48.755
Base-Backbone interact. energy: -0.418
local terms energy: -68.761443
where:
bonds (distance) C4'-P energy: -15.937
bonds (distance) P-C4' energy: -20.512
flat angles C4'-P-C4' energy: -15.416
flat angles P-C4'-P energy: -9.912
tors. eta vs tors. theta energy: -6.985
Dist. restrs. and SS energy: 4.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 121
Temperature: 1.285714
Total energy: -203.449588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.449588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.661663 (E_RNA)
where:
Base-Base interactions energy: -150.272
where: short stacking energy: -55.655
Base-Backbone interact. energy: -0.246
local terms energy: -57.143998
where:
bonds (distance) C4'-P energy: -11.837
bonds (distance) P-C4' energy: -15.658
flat angles C4'-P-C4' energy: -14.338
flat angles P-C4'-P energy: -8.953
tors. eta vs tors. theta energy: -6.359
Dist. restrs. and SS energy: 4.212 (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: 4
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -181.218864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.218864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.019099 (E_RNA)
where:
Base-Base interactions energy: -124.167
where: short stacking energy: -37.677
Base-Backbone interact. energy: -0.349
local terms energy: -58.503017
where:
bonds (distance) C4'-P energy: -17.066
bonds (distance) P-C4' energy: -14.146
flat angles C4'-P-C4' energy: -15.592
flat angles P-C4'-P energy: -10.252
tors. eta vs tors. theta energy: -1.448
Dist. restrs. and SS energy: 1.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -331.435229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.435229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.503678 (E_RNA)
where:
Base-Base interactions energy: -238.780
where: short stacking energy: -93.833
Base-Backbone interact. energy: 1.515
local terms energy: -94.238788
where:
bonds (distance) C4'-P energy: -10.258
bonds (distance) P-C4' energy: -20.315
flat angles C4'-P-C4' energy: -24.093
flat angles P-C4'-P energy: -14.740
tors. eta vs tors. theta energy: -24.833
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: 7
=====================================
Write number: 122
Temperature: 0.964286
Total energy: -291.892141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.892141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.901814 (E_RNA)
where:
Base-Base interactions energy: -209.116
where: short stacking energy: -83.818
Base-Backbone interact. energy: 0.006
local terms energy: -82.791971
where:
bonds (distance) C4'-P energy: -18.693
bonds (distance) P-C4' energy: -16.588
flat angles C4'-P-C4' energy: -17.269
flat angles P-C4'-P energy: -8.645
tors. eta vs tors. theta energy: -21.597
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: 122
Temperature: 1.028571
Total energy: -312.086802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.086802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.086802 (E_RNA)
where:
Base-Base interactions energy: -233.418
where: short stacking energy: -86.879
Base-Backbone interact. energy: -0.481
local terms energy: -78.187888
where:
bonds (distance) C4'-P energy: -14.811
bonds (distance) P-C4' energy: -13.044
flat angles C4'-P-C4' energy: -18.137
flat angles P-C4'-P energy: -13.172
tors. eta vs tors. theta energy: -19.024
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: 122
Temperature: 1.092857
Total energy: -327.340804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.340804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.414962 (E_RNA)
where:
Base-Base interactions energy: -236.822
where: short stacking energy: -93.898
Base-Backbone interact. energy: -0.076
local terms energy: -90.517041
where:
bonds (distance) C4'-P energy: -19.024
bonds (distance) P-C4' energy: -18.859
flat angles C4'-P-C4' energy: -17.393
flat angles P-C4'-P energy: -11.367
tors. eta vs tors. theta energy: -23.874
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 122
Temperature: 1.157143
Total energy: -263.781256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.781256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.046588 (E_RNA)
where:
Base-Base interactions energy: -190.307
where: short stacking energy: -67.873
Base-Backbone interact. energy: -1.198
local terms energy: -72.542247
where:
bonds (distance) C4'-P energy: -13.134
bonds (distance) P-C4' energy: -19.041
flat angles C4'-P-C4' energy: -13.983
flat angles P-C4'-P energy: -11.289
tors. eta vs tors. theta energy: -15.096
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: 6, replica: 6
=====================================
Write number: 122
Temperature: 1.221429
Total energy: -180.397697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.397697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.672112 (E_RNA)
where:
Base-Base interactions energy: -118.901
where: short stacking energy: -46.536
Base-Backbone interact. energy: -0.314
local terms energy: -63.457088
where:
bonds (distance) C4'-P energy: -13.795
bonds (distance) P-C4' energy: -15.010
flat angles C4'-P-C4' energy: -15.759
flat angles P-C4'-P energy: -8.563
tors. eta vs tors. theta energy: -10.330
Dist. restrs. and SS energy: 2.274 (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: 5
=====================================
Write number: 122
Temperature: 1.285714
Total energy: -196.347014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.347014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.323568 (E_RNA)
where:
Base-Base interactions energy: -134.108
where: short stacking energy: -53.718
Base-Backbone interact. energy: 2.586
local terms energy: -70.802087
where:
bonds (distance) C4'-P energy: -17.754
bonds (distance) P-C4' energy: -17.080
flat angles C4'-P-C4' energy: -18.077
flat angles P-C4'-P energy: -9.855
tors. eta vs tors. theta energy: -8.036
Dist. restrs. and SS energy: 5.977 (S_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: -190.974265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.974265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.465532 (E_RNA)
where:
Base-Base interactions energy: -135.258
where: short stacking energy: -49.177
Base-Backbone interact. energy: -0.711
local terms energy: -57.495739
where:
bonds (distance) C4'-P energy: -18.432
bonds (distance) P-C4' energy: -19.998
flat angles C4'-P-C4' energy: -8.139
flat angles P-C4'-P energy: -9.235
tors. eta vs tors. theta energy: -1.692
Dist. restrs. and SS energy: 2.491 (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: 8
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -332.891246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.891246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.944174 (E_RNA)
where:
Base-Base interactions energy: -240.905
where: short stacking energy: -89.159
Base-Backbone interact. energy: 0.768
local terms energy: -92.807065
where:
bonds (distance) C4'-P energy: -19.215
bonds (distance) P-C4' energy: -20.893
flat angles C4'-P-C4' energy: -14.745
flat angles P-C4'-P energy: -13.846
tors. eta vs tors. theta energy: -24.109
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 123
Temperature: 0.964286
Total energy: -326.176535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.176535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.194722 (E_RNA)
where:
Base-Base interactions energy: -235.365
where: short stacking energy: -88.530
Base-Backbone interact. energy: -1.328
local terms energy: -89.500938
where:
bonds (distance) C4'-P energy: -13.328
bonds (distance) P-C4' energy: -20.014
flat angles C4'-P-C4' energy: -17.118
flat angles P-C4'-P energy: -15.179
tors. eta vs tors. theta energy: -23.862
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: 123
Temperature: 1.028571
Total energy: -286.034352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.034352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.393593 (E_RNA)
where:
Base-Base interactions energy: -197.325
where: short stacking energy: -92.165
Base-Backbone interact. energy: 0.643
local terms energy: -89.711039
where:
bonds (distance) C4'-P energy: -19.318
bonds (distance) P-C4' energy: -19.726
flat angles C4'-P-C4' energy: -14.903
flat angles P-C4'-P energy: -12.089
tors. eta vs tors. theta energy: -23.676
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: 3
=====================================
Write number: 123
Temperature: 1.092857
Total energy: -316.332641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.332641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.423371 (E_RNA)
where:
Base-Base interactions energy: -219.541
where: short stacking energy: -82.554
Base-Backbone interact. energy: -1.149
local terms energy: -95.732940
where:
bonds (distance) C4'-P energy: -19.236
bonds (distance) P-C4' energy: -18.266
flat angles C4'-P-C4' energy: -21.749
flat angles P-C4'-P energy: -12.516
tors. eta vs tors. theta energy: -23.966
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: 2
=====================================
Write number: 123
Temperature: 1.157143
Total energy: -275.628397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.628397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.693357 (E_RNA)
where:
Base-Base interactions energy: -201.308
where: short stacking energy: -70.769
Base-Backbone interact. energy: 0.319
local terms energy: -74.704317
where:
bonds (distance) C4'-P energy: -16.209
bonds (distance) P-C4' energy: -20.123
flat angles C4'-P-C4' energy: -10.480
flat angles P-C4'-P energy: -11.413
tors. eta vs tors. theta energy: -16.478
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: 5
=====================================
Write number: 123
Temperature: 1.221429
Total energy: -211.110031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.110031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.233085 (E_RNA)
where:
Base-Base interactions energy: -146.532
where: short stacking energy: -62.031
Base-Backbone interact. energy: -0.224
local terms energy: -70.477278
where:
bonds (distance) C4'-P energy: -11.846
bonds (distance) P-C4' energy: -20.778
flat angles C4'-P-C4' energy: -14.076
flat angles P-C4'-P energy: -6.877
tors. eta vs tors. theta energy: -16.900
Dist. restrs. and SS energy: 6.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 123
Temperature: 1.285714
Total energy: -196.782554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.782554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.848861 (E_RNA)
where:
Base-Base interactions energy: -125.175
where: short stacking energy: -49.110
Base-Backbone interact. energy: -0.400
local terms energy: -73.273832
where:
bonds (distance) C4'-P energy: -19.270
bonds (distance) P-C4' energy: -18.603
flat angles C4'-P-C4' energy: -21.127
flat angles P-C4'-P energy: -4.540
tors. eta vs tors. theta energy: -9.733
Dist. restrs. and SS energy: 2.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -195.791199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.791199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.238250 (E_RNA)
where:
Base-Base interactions energy: -136.083
where: short stacking energy: -49.037
Base-Backbone interact. energy: 7.643
local terms energy: -69.798646
where:
bonds (distance) C4'-P energy: -16.864
bonds (distance) P-C4' energy: -20.923
flat angles C4'-P-C4' energy: -15.039
flat angles P-C4'-P energy: -12.227
tors. eta vs tors. theta energy: -4.746
Dist. restrs. and SS energy: 2.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 124
Temperature: 0.900000
Total energy: -345.901224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.901224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.997951 (E_RNA)
where:
Base-Base interactions energy: -258.244
where: short stacking energy: -101.681
Base-Backbone interact. energy: 0.649
local terms energy: -88.402466
where:
bonds (distance) C4'-P energy: -15.049
bonds (distance) P-C4' energy: -17.791
flat angles C4'-P-C4' energy: -19.866
flat angles P-C4'-P energy: -10.174
tors. eta vs tors. theta energy: -25.522
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: 124
Temperature: 0.964286
Total energy: -319.029067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.029067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.134790 (E_RNA)
where:
Base-Base interactions energy: -226.531
where: short stacking energy: -86.913
Base-Backbone interact. energy: 0.903
local terms energy: -93.505970
where:
bonds (distance) C4'-P energy: -20.064
bonds (distance) P-C4' energy: -18.053
flat angles C4'-P-C4' energy: -18.323
flat angles P-C4'-P energy: -15.356
tors. eta vs tors. theta energy: -21.711
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: 124
Temperature: 1.028571
Total energy: -309.936932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.936932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.070756 (E_RNA)
where:
Base-Base interactions energy: -220.839
where: short stacking energy: -81.191
Base-Backbone interact. energy: -0.963
local terms energy: -88.269346
where:
bonds (distance) C4'-P energy: -18.554
bonds (distance) P-C4' energy: -18.846
flat angles C4'-P-C4' energy: -18.729
flat angles P-C4'-P energy: -12.867
tors. eta vs tors. theta energy: -19.275
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 124
Temperature: 1.092857
Total energy: -279.496175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.496175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.532651 (E_RNA)
where:
Base-Base interactions energy: -198.399
where: short stacking energy: -80.356
Base-Backbone interact. energy: 0.174
local terms energy: -81.307032
where:
bonds (distance) C4'-P energy: -13.405
bonds (distance) P-C4' energy: -20.370
flat angles C4'-P-C4' energy: -16.584
flat angles P-C4'-P energy: -12.152
tors. eta vs tors. theta energy: -18.795
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: 2
=====================================
Write number: 124
Temperature: 1.157143
Total energy: -280.752122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.752122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.898021 (E_RNA)
where:
Base-Base interactions energy: -196.974
where: short stacking energy: -71.804
Base-Backbone interact. energy: 0.051
local terms energy: -83.975437
where:
bonds (distance) C4'-P energy: -19.737
bonds (distance) P-C4' energy: -19.470
flat angles C4'-P-C4' energy: -18.093
flat angles P-C4'-P energy: -12.490
tors. eta vs tors. theta energy: -14.186
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: 5
=====================================
Write number: 124
Temperature: 1.221429
Total energy: -216.424456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.424456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.478458 (E_RNA)
where:
Base-Base interactions energy: -145.942
where: short stacking energy: -65.068
Base-Backbone interact. energy: -0.098
local terms energy: -75.437850
where:
bonds (distance) C4'-P energy: -15.901
bonds (distance) P-C4' energy: -21.436
flat angles C4'-P-C4' energy: -15.122
flat angles P-C4'-P energy: -9.536
tors. eta vs tors. theta energy: -13.443
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: 7, replica: 4
=====================================
Write number: 124
Temperature: 1.285714
Total energy: -201.412361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.412361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.563256 (E_RNA)
where:
Base-Base interactions energy: -140.272
where: short stacking energy: -56.215
Base-Backbone interact. energy: -1.533
local terms energy: -65.758245
where:
bonds (distance) C4'-P energy: -19.364
bonds (distance) P-C4' energy: -16.794
flat angles C4'-P-C4' energy: -12.114
flat angles P-C4'-P energy: -10.871
tors. eta vs tors. theta energy: -6.615
Dist. restrs. and SS energy: 6.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -206.412481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.412481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.588644 (E_RNA)
where:
Base-Base interactions energy: -141.743
where: short stacking energy: -58.860
Base-Backbone interact. energy: 4.548
local terms energy: -71.393362
where:
bonds (distance) C4'-P energy: -16.686
bonds (distance) P-C4' energy: -18.319
flat angles C4'-P-C4' energy: -16.813
flat angles P-C4'-P energy: -6.511
tors. eta vs tors. theta energy: -13.064
Dist. restrs. and SS energy: 2.176 (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: 125
Temperature: 0.900000
Total energy: -334.463308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.463308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.463308 (E_RNA)
where:
Base-Base interactions energy: -245.081
where: short stacking energy: -93.891
Base-Backbone interact. energy: -0.502
local terms energy: -88.880069
where:
bonds (distance) C4'-P energy: -18.645
bonds (distance) P-C4' energy: -18.730
flat angles C4'-P-C4' energy: -17.437
flat angles P-C4'-P energy: -12.695
tors. eta vs tors. theta energy: -21.373
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: 125
Temperature: 0.964286
Total energy: -317.851857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.851857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.926315 (E_RNA)
where:
Base-Base interactions energy: -227.117
where: short stacking energy: -93.391
Base-Backbone interact. energy: -0.472
local terms energy: -90.338010
where:
bonds (distance) C4'-P energy: -22.010
bonds (distance) P-C4' energy: -17.835
flat angles C4'-P-C4' energy: -17.353
flat angles P-C4'-P energy: -8.795
tors. eta vs tors. theta energy: -24.346
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: 125
Temperature: 1.028571
Total energy: -323.228579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.228579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.262779 (E_RNA)
where:
Base-Base interactions energy: -226.526
where: short stacking energy: -81.548
Base-Backbone interact. energy: -0.323
local terms energy: -96.414090
where:
bonds (distance) C4'-P energy: -21.632
bonds (distance) P-C4' energy: -20.175
flat angles C4'-P-C4' energy: -19.713
flat angles P-C4'-P energy: -12.447
tors. eta vs tors. theta energy: -22.446
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: 7
=====================================
Write number: 125
Temperature: 1.092857
Total energy: -272.856766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.856766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.949537 (E_RNA)
where:
Base-Base interactions energy: -189.014
where: short stacking energy: -66.216
Base-Backbone interact. energy: 0.536
local terms energy: -84.471499
where:
bonds (distance) C4'-P energy: -17.206
bonds (distance) P-C4' energy: -20.054
flat angles C4'-P-C4' energy: -20.361
flat angles P-C4'-P energy: -10.596
tors. eta vs tors. theta energy: -16.254
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: 2
=====================================
Write number: 125
Temperature: 1.157143
Total energy: -268.743264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.743264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.169051 (E_RNA)
where:
Base-Base interactions energy: -202.771
where: short stacking energy: -76.797
Base-Backbone interact. energy: -0.115
local terms energy: -66.283352
where:
bonds (distance) C4'-P energy: -9.274
bonds (distance) P-C4' energy: -13.586
flat angles C4'-P-C4' energy: -18.709
flat angles P-C4'-P energy: -10.682
tors. eta vs tors. theta energy: -14.032
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: 4
=====================================
Write number: 125
Temperature: 1.221429
Total energy: -187.441751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.441751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.022038 (E_RNA)
where:
Base-Base interactions energy: -131.207
where: short stacking energy: -52.339
Base-Backbone interact. energy: -1.094
local terms energy: -61.721243
where:
bonds (distance) C4'-P energy: -16.353
bonds (distance) P-C4' energy: -10.946
flat angles C4'-P-C4' energy: -16.622
flat angles P-C4'-P energy: -12.260
tors. eta vs tors. theta energy: -5.540
Dist. restrs. and SS energy: 6.580 (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: 5
=====================================
Write number: 125
Temperature: 1.285714
Total energy: -231.449016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.449016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.756948 (E_RNA)
where:
Base-Base interactions energy: -156.822
where: short stacking energy: -69.291
Base-Backbone interact. energy: 0.531
local terms energy: -79.465917
where:
bonds (distance) C4'-P energy: -19.057
bonds (distance) P-C4' energy: -19.649
flat angles C4'-P-C4' energy: -19.695
flat angles P-C4'-P energy: -8.393
tors. eta vs tors. theta energy: -12.672
Dist. restrs. and SS energy: 4.308 (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: 125
Temperature: 1.350000
Total energy: -188.623419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.623419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.214890 (E_RNA)
where:
Base-Base interactions energy: -137.146
where: short stacking energy: -39.224
Base-Backbone interact. energy: 0.700
local terms energy: -55.769074
where:
bonds (distance) C4'-P energy: -15.136
bonds (distance) P-C4' energy: -14.511
flat angles C4'-P-C4' energy: -14.871
flat angles P-C4'-P energy: -12.061
tors. eta vs tors. theta energy: 0.811
Dist. restrs. and SS energy: 3.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -331.857870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.857870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.867000 (E_RNA)
where:
Base-Base interactions energy: -236.755
where: short stacking energy: -88.124
Base-Backbone interact. energy: -0.313
local terms energy: -94.798319
where:
bonds (distance) C4'-P energy: -19.439
bonds (distance) P-C4' energy: -18.053
flat angles C4'-P-C4' energy: -21.166
flat angles P-C4'-P energy: -13.286
tors. eta vs tors. theta energy: -22.856
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: 1
=====================================
Write number: 126
Temperature: 0.964286
Total energy: -321.195905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.195905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.356268 (E_RNA)
where:
Base-Base interactions energy: -229.689
where: short stacking energy: -84.995
Base-Backbone interact. energy: -0.940
local terms energy: -90.726624
where:
bonds (distance) C4'-P energy: -19.123
bonds (distance) P-C4' energy: -18.415
flat angles C4'-P-C4' energy: -17.950
flat angles P-C4'-P energy: -14.528
tors. eta vs tors. theta energy: -20.712
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: 7
=====================================
Write number: 126
Temperature: 1.028571
Total energy: -284.931675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.931675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.009512 (E_RNA)
where:
Base-Base interactions energy: -201.197
where: short stacking energy: -74.788
Base-Backbone interact. energy: 0.765
local terms energy: -84.576839
where:
bonds (distance) C4'-P energy: -13.088
bonds (distance) P-C4' energy: -20.960
flat angles C4'-P-C4' energy: -16.543
flat angles P-C4'-P energy: -11.412
tors. eta vs tors. theta energy: -22.574
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: 3
=====================================
Write number: 126
Temperature: 1.092857
Total energy: -309.297100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.297100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.408853 (E_RNA)
where:
Base-Base interactions energy: -221.156
where: short stacking energy: -86.928
Base-Backbone interact. energy: -0.252
local terms energy: -88.000890
where:
bonds (distance) C4'-P energy: -19.384
bonds (distance) P-C4' energy: -16.058
flat angles C4'-P-C4' energy: -18.830
flat angles P-C4'-P energy: -14.155
tors. eta vs tors. theta energy: -19.574
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 126
Temperature: 1.157143
Total energy: -271.809767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.809767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.937883 (E_RNA)
where:
Base-Base interactions energy: -191.674
where: short stacking energy: -71.530
Base-Backbone interact. energy: -0.873
local terms energy: -79.390895
where:
bonds (distance) C4'-P energy: -12.686
bonds (distance) P-C4' energy: -21.728
flat angles C4'-P-C4' energy: -17.174
flat angles P-C4'-P energy: -11.547
tors. eta vs tors. theta energy: -16.255
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: 4
=====================================
Write number: 126
Temperature: 1.221429
Total energy: -175.453031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.453031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.828848 (E_RNA)
where:
Base-Base interactions energy: -133.352
where: short stacking energy: -52.222
Base-Backbone interact. energy: 0.045
local terms energy: -56.521489
where:
bonds (distance) C4'-P energy: -13.630
bonds (distance) P-C4' energy: -17.286
flat angles C4'-P-C4' energy: -10.297
flat angles P-C4'-P energy: -11.362
tors. eta vs tors. theta energy: -3.946
Dist. restrs. and SS energy: 14.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 126
Temperature: 1.285714
Total energy: -199.509638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.509638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.258239 (E_RNA)
where:
Base-Base interactions energy: -141.021
where: short stacking energy: -51.173
Base-Backbone interact. energy: -0.855
local terms energy: -65.382220
where:
bonds (distance) C4'-P energy: -13.215
bonds (distance) P-C4' energy: -16.975
flat angles C4'-P-C4' energy: -15.768
flat angles P-C4'-P energy: -10.521
tors. eta vs tors. theta energy: -8.904
Dist. restrs. and SS energy: 7.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 126
Temperature: 1.350000
Total energy: -196.584047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.584047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.009685 (E_RNA)
where:
Base-Base interactions energy: -144.528
where: short stacking energy: -53.862
Base-Backbone interact. energy: 2.435
local terms energy: -57.916647
where:
bonds (distance) C4'-P energy: -14.665
bonds (distance) P-C4' energy: -19.618
flat angles C4'-P-C4' energy: -15.778
flat angles P-C4'-P energy: -3.712
tors. eta vs tors. theta energy: -4.143
Dist. restrs. and SS energy: 3.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -337.870571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.870571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.956322 (E_RNA)
where:
Base-Base interactions energy: -243.026
where: short stacking energy: -93.125
Base-Backbone interact. energy: 0.481
local terms energy: -95.411470
where:
bonds (distance) C4'-P energy: -13.356
bonds (distance) P-C4' energy: -21.961
flat angles C4'-P-C4' energy: -20.249
flat angles P-C4'-P energy: -14.658
tors. eta vs tors. theta energy: -25.187
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: 127
Temperature: 0.964286
Total energy: -317.518884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.518884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.580021 (E_RNA)
where:
Base-Base interactions energy: -223.311
where: short stacking energy: -81.285
Base-Backbone interact. energy: 0.141
local terms energy: -94.409950
where:
bonds (distance) C4'-P energy: -21.569
bonds (distance) P-C4' energy: -18.620
flat angles C4'-P-C4' energy: -22.220
flat angles P-C4'-P energy: -12.127
tors. eta vs tors. theta energy: -19.874
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: 127
Temperature: 1.028571
Total energy: -296.056215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.056215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.078347 (E_RNA)
where:
Base-Base interactions energy: -206.764
where: short stacking energy: -88.396
Base-Backbone interact. energy: 1.310
local terms energy: -90.624329
where:
bonds (distance) C4'-P energy: -14.136
bonds (distance) P-C4' energy: -20.485
flat angles C4'-P-C4' energy: -22.831
flat angles P-C4'-P energy: -10.634
tors. eta vs tors. theta energy: -22.539
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 127
Temperature: 1.092857
Total energy: -303.967666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.967666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.989817 (E_RNA)
where:
Base-Base interactions energy: -216.511
where: short stacking energy: -82.980
Base-Backbone interact. energy: 0.246
local terms energy: -87.725300
where:
bonds (distance) C4'-P energy: -17.402
bonds (distance) P-C4' energy: -20.330
flat angles C4'-P-C4' energy: -21.747
flat angles P-C4'-P energy: -11.896
tors. eta vs tors. theta energy: -16.350
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 127
Temperature: 1.157143
Total energy: -277.818964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.818964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.943787 (E_RNA)
where:
Base-Base interactions energy: -207.367
where: short stacking energy: -75.582
Base-Backbone interact. energy: -1.121
local terms energy: -69.455163
where:
bonds (distance) C4'-P energy: -18.491
bonds (distance) P-C4' energy: -14.982
flat angles C4'-P-C4' energy: -13.774
flat angles P-C4'-P energy: -8.174
tors. eta vs tors. theta energy: -14.035
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: 5
=====================================
Write number: 127
Temperature: 1.221429
Total energy: -203.758436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.758436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.019148 (E_RNA)
where:
Base-Base interactions energy: -140.462
where: short stacking energy: -52.696
Base-Backbone interact. energy: -1.153
local terms energy: -67.403423
where:
bonds (distance) C4'-P energy: -15.545
bonds (distance) P-C4' energy: -11.487
flat angles C4'-P-C4' energy: -14.611
flat angles P-C4'-P energy: -14.217
tors. eta vs tors. theta energy: -11.544
Dist. restrs. and SS energy: 5.261 (S_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: -183.727119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.727119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.681477 (E_RNA)
where:
Base-Base interactions energy: -130.715
where: short stacking energy: -55.077
Base-Backbone interact. energy: 0.334
local terms energy: -60.301223
where:
bonds (distance) C4'-P energy: -16.188
bonds (distance) P-C4' energy: -18.483
flat angles C4'-P-C4' energy: -14.260
flat angles P-C4'-P energy: -5.864
tors. eta vs tors. theta energy: -5.506
Dist. restrs. and SS energy: 6.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 127
Temperature: 1.350000
Total energy: -184.780024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.780024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.605185 (E_RNA)
where:
Base-Base interactions energy: -120.900
where: short stacking energy: -47.384
Base-Backbone interact. energy: -0.863
local terms energy: -67.843067
where:
bonds (distance) C4'-P energy: -10.579
bonds (distance) P-C4' energy: -23.798
flat angles C4'-P-C4' energy: -17.846
flat angles P-C4'-P energy: -11.474
tors. eta vs tors. theta energy: -4.146
Dist. restrs. and SS energy: 4.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -343.290442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.290442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.359331 (E_RNA)
where:
Base-Base interactions energy: -251.637
where: short stacking energy: -95.159
Base-Backbone interact. energy: 0.005
local terms energy: -91.727258
where:
bonds (distance) C4'-P energy: -18.964
bonds (distance) P-C4' energy: -18.377
flat angles C4'-P-C4' energy: -19.496
flat angles P-C4'-P energy: -10.426
tors. eta vs tors. theta energy: -24.465
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: 1
=====================================
Write number: 128
Temperature: 0.964286
Total energy: -319.380892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.380892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.588758 (E_RNA)
where:
Base-Base interactions energy: -234.523
where: short stacking energy: -92.558
Base-Backbone interact. energy: -0.398
local terms energy: -84.667615
where:
bonds (distance) C4'-P energy: -17.248
bonds (distance) P-C4' energy: -15.361
flat angles C4'-P-C4' energy: -20.517
flat angles P-C4'-P energy: -11.325
tors. eta vs tors. theta energy: -20.217
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: 3
=====================================
Write number: 128
Temperature: 1.028571
Total energy: -318.399030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.399030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.435902 (E_RNA)
where:
Base-Base interactions energy: -224.777
where: short stacking energy: -82.548
Base-Backbone interact. energy: -0.478
local terms energy: -93.181280
where:
bonds (distance) C4'-P energy: -21.414
bonds (distance) P-C4' energy: -20.830
flat angles C4'-P-C4' energy: -16.308
flat angles P-C4'-P energy: -16.929
tors. eta vs tors. theta energy: -17.700
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: 7
=====================================
Write number: 128
Temperature: 1.092857
Total energy: -277.633360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.633360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.664812 (E_RNA)
where:
Base-Base interactions energy: -188.344
where: short stacking energy: -79.354
Base-Backbone interact. energy: -0.126
local terms energy: -89.194599
where:
bonds (distance) C4'-P energy: -19.441
bonds (distance) P-C4' energy: -20.327
flat angles C4'-P-C4' energy: -17.654
flat angles P-C4'-P energy: -12.310
tors. eta vs tors. theta energy: -19.463
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: 2
=====================================
Write number: 128
Temperature: 1.157143
Total energy: -275.921105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.921105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.072043 (E_RNA)
where:
Base-Base interactions energy: -204.947
where: short stacking energy: -74.498
Base-Backbone interact. energy: -1.177
local terms energy: -69.948283
where:
bonds (distance) C4'-P energy: -18.276
bonds (distance) P-C4' energy: -14.535
flat angles C4'-P-C4' energy: -17.212
flat angles P-C4'-P energy: -8.495
tors. eta vs tors. theta energy: -11.431
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: 5
=====================================
Write number: 128
Temperature: 1.221429
Total energy: -234.212875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.212875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.744621 (E_RNA)
where:
Base-Base interactions energy: -155.487
where: short stacking energy: -61.464
Base-Backbone interact. energy: -0.340
local terms energy: -78.917410
where:
bonds (distance) C4'-P energy: -18.764
bonds (distance) P-C4' energy: -18.060
flat angles C4'-P-C4' energy: -20.358
flat angles P-C4'-P energy: -9.110
tors. eta vs tors. theta energy: -12.627
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 128
Temperature: 1.285714
Total energy: -204.781302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.781302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.188762 (E_RNA)
where:
Base-Base interactions energy: -140.461
where: short stacking energy: -55.497
Base-Backbone interact. energy: -0.020
local terms energy: -71.707821
where:
bonds (distance) C4'-P energy: -20.407
bonds (distance) P-C4' energy: -21.055
flat angles C4'-P-C4' energy: -18.693
flat angles P-C4'-P energy: -1.735
tors. eta vs tors. theta energy: -9.818
Dist. restrs. and SS energy: 7.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -194.621769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.621769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.222947 (E_RNA)
where:
Base-Base interactions energy: -132.366
where: short stacking energy: -45.935
Base-Backbone interact. energy: -0.486
local terms energy: -63.371396
where:
bonds (distance) C4'-P energy: -15.989
bonds (distance) P-C4' energy: -17.382
flat angles C4'-P-C4' energy: -13.045
flat angles P-C4'-P energy: -9.367
tors. eta vs tors. theta energy: -7.589
Dist. restrs. and SS energy: 1.601 (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: 8
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -342.949702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.949702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.015031 (E_RNA)
where:
Base-Base interactions energy: -249.294
where: short stacking energy: -98.052
Base-Backbone interact. energy: -0.265
local terms energy: -93.456360
where:
bonds (distance) C4'-P energy: -16.250
bonds (distance) P-C4' energy: -18.731
flat angles C4'-P-C4' energy: -20.584
flat angles P-C4'-P energy: -14.388
tors. eta vs tors. theta energy: -23.504
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: 3
=====================================
Write number: 129
Temperature: 0.964286
Total energy: -321.003497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.003497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.204443 (E_RNA)
where:
Base-Base interactions energy: -232.701
where: short stacking energy: -87.514
Base-Backbone interact. energy: 0.730
local terms energy: -89.233591
where:
bonds (distance) C4'-P energy: -18.420
bonds (distance) P-C4' energy: -18.169
flat angles C4'-P-C4' energy: -17.579
flat angles P-C4'-P energy: -15.347
tors. eta vs tors. theta energy: -19.719
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: 1
=====================================
Write number: 129
Temperature: 1.028571
Total energy: -324.399870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.399870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.505670 (E_RNA)
where:
Base-Base interactions energy: -228.357
where: short stacking energy: -92.063
Base-Backbone interact. energy: -0.367
local terms energy: -95.781635
where:
bonds (distance) C4'-P energy: -16.330
bonds (distance) P-C4' energy: -21.926
flat angles C4'-P-C4' energy: -19.567
flat angles P-C4'-P energy: -16.362
tors. eta vs tors. theta energy: -21.596
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 129
Temperature: 1.092857
Total energy: -287.386942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.386942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.413967 (E_RNA)
where:
Base-Base interactions energy: -217.836
where: short stacking energy: -86.004
Base-Backbone interact. energy: -0.819
local terms energy: -68.758528
where:
bonds (distance) C4'-P energy: -9.364
bonds (distance) P-C4' energy: -11.323
flat angles C4'-P-C4' energy: -18.326
flat angles P-C4'-P energy: -13.749
tors. eta vs tors. theta energy: -15.996
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: 7
=====================================
Write number: 129
Temperature: 1.157143
Total energy: -269.764068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.764068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.828615 (E_RNA)
where:
Base-Base interactions energy: -184.865
where: short stacking energy: -75.498
Base-Backbone interact. energy: -0.138
local terms energy: -84.825237
where:
bonds (distance) C4'-P energy: -14.925
bonds (distance) P-C4' energy: -14.618
flat angles C4'-P-C4' energy: -21.102
flat angles P-C4'-P energy: -14.677
tors. eta vs tors. theta energy: -19.503
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: 5
=====================================
Write number: 129
Temperature: 1.221429
Total energy: -225.388884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.388884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.136611 (E_RNA)
where:
Base-Base interactions energy: -148.592
where: short stacking energy: -61.978
Base-Backbone interact. energy: -0.243
local terms energy: -79.302037
where:
bonds (distance) C4'-P energy: -16.892
bonds (distance) P-C4' energy: -19.797
flat angles C4'-P-C4' energy: -20.336
flat angles P-C4'-P energy: -12.055
tors. eta vs tors. theta energy: -10.222
Dist. restrs. and SS energy: 2.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 129
Temperature: 1.285714
Total energy: -195.831595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.831595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.263637 (E_RNA)
where:
Base-Base interactions energy: -144.416
where: short stacking energy: -53.993
Base-Backbone interact. energy: 5.107
local terms energy: -60.954482
where:
bonds (distance) C4'-P energy: -15.725
bonds (distance) P-C4' energy: -18.633
flat angles C4'-P-C4' energy: -12.872
flat angles P-C4'-P energy: -2.509
tors. eta vs tors. theta energy: -11.216
Dist. restrs. and SS energy: 4.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 129
Temperature: 1.350000
Total energy: -211.360883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.360883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.528930 (E_RNA)
where:
Base-Base interactions energy: -148.597
where: short stacking energy: -55.251
Base-Backbone interact. energy: 0.593
local terms energy: -65.525631
where:
bonds (distance) C4'-P energy: -11.005
bonds (distance) P-C4' energy: -15.976
flat angles C4'-P-C4' energy: -15.723
flat angles P-C4'-P energy: -8.717
tors. eta vs tors. theta energy: -14.105
Dist. restrs. and SS energy: 2.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -345.749184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.749184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.773071 (E_RNA)
where:
Base-Base interactions energy: -252.042
where: short stacking energy: -98.896
Base-Backbone interact. energy: 0.061
local terms energy: -93.791913
where:
bonds (distance) C4'-P energy: -19.484
bonds (distance) P-C4' energy: -16.391
flat angles C4'-P-C4' energy: -19.252
flat angles P-C4'-P energy: -12.128
tors. eta vs tors. theta energy: -26.537
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: 130
Temperature: 0.964286
Total energy: -318.711747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.711747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.759319 (E_RNA)
where:
Base-Base interactions energy: -225.968
where: short stacking energy: -79.728
Base-Backbone interact. energy: -0.544
local terms energy: -92.247744
where:
bonds (distance) C4'-P energy: -21.116
bonds (distance) P-C4' energy: -16.637
flat angles C4'-P-C4' energy: -22.434
flat angles P-C4'-P energy: -15.513
tors. eta vs tors. theta energy: -16.549
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: 2
=====================================
Write number: 130
Temperature: 1.028571
Total energy: -300.901439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.901439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.987795 (E_RNA)
where:
Base-Base interactions energy: -215.012
where: short stacking energy: -79.686
Base-Backbone interact. energy: -1.338
local terms energy: -84.637351
where:
bonds (distance) C4'-P energy: -16.851
bonds (distance) P-C4' energy: -20.405
flat angles C4'-P-C4' energy: -15.953
flat angles P-C4'-P energy: -12.793
tors. eta vs tors. theta energy: -18.636
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: 130
Temperature: 1.092857
Total energy: -319.786719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.786719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.572831 (E_RNA)
where:
Base-Base interactions energy: -227.630
where: short stacking energy: -94.745
Base-Backbone interact. energy: -0.364
local terms energy: -92.579375
where:
bonds (distance) C4'-P energy: -20.332
bonds (distance) P-C4' energy: -17.503
flat angles C4'-P-C4' energy: -20.702
flat angles P-C4'-P energy: -11.280
tors. eta vs tors. theta energy: -22.763
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 130
Temperature: 1.157143
Total energy: -270.684994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.684994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.730418 (E_RNA)
where:
Base-Base interactions energy: -191.396
where: short stacking energy: -76.950
Base-Backbone interact. energy: -0.132
local terms energy: -79.202400
where:
bonds (distance) C4'-P energy: -20.299
bonds (distance) P-C4' energy: -16.034
flat angles C4'-P-C4' energy: -18.113
flat angles P-C4'-P energy: -6.299
tors. eta vs tors. theta energy: -18.457
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 130
Temperature: 1.221429
Total energy: -207.729084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.729084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.610497 (E_RNA)
where:
Base-Base interactions energy: -146.570
where: short stacking energy: -64.596
Base-Backbone interact. energy: -0.108
local terms energy: -66.932520
where:
bonds (distance) C4'-P energy: -12.968
bonds (distance) P-C4' energy: -18.890
flat angles C4'-P-C4' energy: -19.665
flat angles P-C4'-P energy: -6.108
tors. eta vs tors. theta energy: -9.302
Dist. restrs. and SS energy: 5.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 130
Temperature: 1.285714
Total energy: -224.366605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.366605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.054890 (E_RNA)
where:
Base-Base interactions energy: -163.202
where: short stacking energy: -60.930
Base-Backbone interact. energy: -0.275
local terms energy: -67.577262
where:
bonds (distance) C4'-P energy: -12.231
bonds (distance) P-C4' energy: -17.100
flat angles C4'-P-C4' energy: -10.571
flat angles P-C4'-P energy: -14.793
tors. eta vs tors. theta energy: -12.883
Dist. restrs. and SS energy: 6.688 (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: 4
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -181.542830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.542830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.809762 (E_RNA)
where:
Base-Base interactions energy: -132.346
where: short stacking energy: -48.956
Base-Backbone interact. energy: 2.175
local terms energy: -57.638883
where:
bonds (distance) C4'-P energy: -12.285
bonds (distance) P-C4' energy: -11.215
flat angles C4'-P-C4' energy: -18.995
flat angles P-C4'-P energy: -6.639
tors. eta vs tors. theta energy: -8.505
Dist. restrs. and SS energy: 6.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -345.233459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.233459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.255613 (E_RNA)
where:
Base-Base interactions energy: -247.257
where: short stacking energy: -98.502
Base-Backbone interact. energy: -0.018
local terms energy: -97.981216
where:
bonds (distance) C4'-P energy: -21.906
bonds (distance) P-C4' energy: -20.142
flat angles C4'-P-C4' energy: -17.723
flat angles P-C4'-P energy: -16.158
tors. eta vs tors. theta energy: -22.053
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: 3
=====================================
Write number: 131
Temperature: 0.964286
Total energy: -332.442045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.442045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.443814 (E_RNA)
where:
Base-Base interactions energy: -232.984
where: short stacking energy: -90.266
Base-Backbone interact. energy: -0.199
local terms energy: -99.260304
where:
bonds (distance) C4'-P energy: -17.844
bonds (distance) P-C4' energy: -20.094
flat angles C4'-P-C4' energy: -21.273
flat angles P-C4'-P energy: -18.066
tors. eta vs tors. theta energy: -21.983
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: 2
=====================================
Write number: 131
Temperature: 1.028571
Total energy: -284.205597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.205597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.417579 (E_RNA)
where:
Base-Base interactions energy: -206.215
where: short stacking energy: -72.831
Base-Backbone interact. energy: -0.910
local terms energy: -77.292368
where:
bonds (distance) C4'-P energy: -18.505
bonds (distance) P-C4' energy: -16.864
flat angles C4'-P-C4' energy: -13.881
flat angles P-C4'-P energy: -9.873
tors. eta vs tors. theta energy: -18.170
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 131
Temperature: 1.092857
Total energy: -331.062909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.062909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.223518 (E_RNA)
where:
Base-Base interactions energy: -241.355
where: short stacking energy: -99.846
Base-Backbone interact. energy: -0.517
local terms energy: -89.351571
where:
bonds (distance) C4'-P energy: -16.893
bonds (distance) P-C4' energy: -18.772
flat angles C4'-P-C4' energy: -20.653
flat angles P-C4'-P energy: -11.294
tors. eta vs tors. theta energy: -21.740
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 131
Temperature: 1.157143
Total energy: -279.233843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.233843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.404751 (E_RNA)
where:
Base-Base interactions energy: -207.557
where: short stacking energy: -83.018
Base-Backbone interact. energy: -0.010
local terms energy: -71.837865
where:
bonds (distance) C4'-P energy: -8.918
bonds (distance) P-C4' energy: -15.390
flat angles C4'-P-C4' energy: -20.952
flat angles P-C4'-P energy: -10.679
tors. eta vs tors. theta energy: -15.898
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: 6
=====================================
Write number: 131
Temperature: 1.221429
Total energy: -219.009519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.009519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.621320 (E_RNA)
where:
Base-Base interactions energy: -166.754
where: short stacking energy: -64.299
Base-Backbone interact. energy: 2.864
local terms energy: -61.730882
where:
bonds (distance) C4'-P energy: -13.866
bonds (distance) P-C4' energy: -7.805
flat angles C4'-P-C4' energy: -19.297
flat angles P-C4'-P energy: -7.357
tors. eta vs tors. theta energy: -13.406
Dist. restrs. and SS energy: 6.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 131
Temperature: 1.285714
Total energy: -199.352698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.352698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.771701 (E_RNA)
where:
Base-Base interactions energy: -139.962
where: short stacking energy: -56.492
Base-Backbone interact. energy: -0.711
local terms energy: -60.099197
where:
bonds (distance) C4'-P energy: -14.379
bonds (distance) P-C4' energy: -8.091
flat angles C4'-P-C4' energy: -17.634
flat angles P-C4'-P energy: -9.245
tors. eta vs tors. theta energy: -10.751
Dist. restrs. and SS energy: 1.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -183.689087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.689087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.584746 (E_RNA)
where:
Base-Base interactions energy: -132.382
where: short stacking energy: -53.185
Base-Backbone interact. energy: 3.104
local terms energy: -65.306903
where:
bonds (distance) C4'-P energy: -9.191
bonds (distance) P-C4' energy: -18.717
flat angles C4'-P-C4' energy: -13.616
flat angles P-C4'-P energy: -11.192
tors. eta vs tors. theta energy: -12.590
Dist. restrs. and SS energy: 10.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -335.672521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.672521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.742843 (E_RNA)
where:
Base-Base interactions energy: -238.775
where: short stacking energy: -90.560
Base-Backbone interact. energy: -0.778
local terms energy: -96.189801
where:
bonds (distance) C4'-P energy: -19.861
bonds (distance) P-C4' energy: -20.977
flat angles C4'-P-C4' energy: -18.144
flat angles P-C4'-P energy: -15.389
tors. eta vs tors. theta energy: -21.819
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: 3
=====================================
Write number: 132
Temperature: 0.964286
Total energy: -329.448598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.448598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.464749 (E_RNA)
where:
Base-Base interactions energy: -235.914
where: short stacking energy: -92.649
Base-Backbone interact. energy: -0.256
local terms energy: -93.294805
where:
bonds (distance) C4'-P energy: -16.234
bonds (distance) P-C4' energy: -19.919
flat angles C4'-P-C4' energy: -18.294
flat angles P-C4'-P energy: -17.193
tors. eta vs tors. theta energy: -21.655
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 132
Temperature: 1.028571
Total energy: -321.011404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.011404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.157318 (E_RNA)
where:
Base-Base interactions energy: -231.947
where: short stacking energy: -94.438
Base-Backbone interact. energy: -0.524
local terms energy: -88.686647
where:
bonds (distance) C4'-P energy: -19.517
bonds (distance) P-C4' energy: -16.662
flat angles C4'-P-C4' energy: -17.252
flat angles P-C4'-P energy: -13.707
tors. eta vs tors. theta energy: -21.549
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: 2
=====================================
Write number: 132
Temperature: 1.092857
Total energy: -283.035938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.035938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.085475 (E_RNA)
where:
Base-Base interactions energy: -206.776
where: short stacking energy: -71.285
Base-Backbone interact. energy: -1.123
local terms energy: -75.186237
where:
bonds (distance) C4'-P energy: -17.565
bonds (distance) P-C4' energy: -15.911
flat angles C4'-P-C4' energy: -15.372
flat angles P-C4'-P energy: -12.610
tors. eta vs tors. theta energy: -13.728
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 132
Temperature: 1.157143
Total energy: -277.716998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.716998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.807845 (E_RNA)
where:
Base-Base interactions energy: -201.105
where: short stacking energy: -79.023
Base-Backbone interact. energy: 1.369
local terms energy: -78.072307
where:
bonds (distance) C4'-P energy: -19.757
bonds (distance) P-C4' energy: -18.203
flat angles C4'-P-C4' energy: -14.874
flat angles P-C4'-P energy: -9.387
tors. eta vs tors. theta energy: -15.851
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: 6
=====================================
Write number: 132
Temperature: 1.221429
Total energy: -241.706916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.706916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.849219 (E_RNA)
where:
Base-Base interactions energy: -172.487
where: short stacking energy: -52.242
Base-Backbone interact. energy: -0.362
local terms energy: -76.000198
where:
bonds (distance) C4'-P energy: -19.304
bonds (distance) P-C4' energy: -16.103
flat angles C4'-P-C4' energy: -15.822
flat angles P-C4'-P energy: -11.186
tors. eta vs tors. theta energy: -13.586
Dist. restrs. and SS energy: 7.142 (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: 5
=====================================
Write number: 132
Temperature: 1.285714
Total energy: -189.436079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.436079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.969085 (E_RNA)
where:
Base-Base interactions energy: -136.607
where: short stacking energy: -39.992
Base-Backbone interact. energy: 0.159
local terms energy: -53.521892
where:
bonds (distance) C4'-P energy: -11.055
bonds (distance) P-C4' energy: -15.315
flat angles C4'-P-C4' energy: -16.546
flat angles P-C4'-P energy: -7.051
tors. eta vs tors. theta energy: -3.556
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 132
Temperature: 1.350000
Total energy: -167.422241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.422241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.652277 (E_RNA)
where:
Base-Base interactions energy: -116.688
where: short stacking energy: -40.543
Base-Backbone interact. energy: -0.299
local terms energy: -55.665039
where:
bonds (distance) C4'-P energy: -14.384
bonds (distance) P-C4' energy: -11.839
flat angles C4'-P-C4' energy: -13.215
flat angles P-C4'-P energy: -13.367
tors. eta vs tors. theta energy: -2.861
Dist. restrs. and SS energy: 5.230 (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: 133
Temperature: 0.900000
Total energy: -333.413950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.413950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.825293 (E_RNA)
where:
Base-Base interactions energy: -238.266
where: short stacking energy: -95.821
Base-Backbone interact. energy: -0.053
local terms energy: -95.506475
where:
bonds (distance) C4'-P energy: -17.782
bonds (distance) P-C4' energy: -14.182
flat angles C4'-P-C4' energy: -23.850
flat angles P-C4'-P energy: -14.421
tors. eta vs tors. theta energy: -25.272
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: 2, replica: 1
=====================================
Write number: 133
Temperature: 0.964286
Total energy: -329.320799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.320799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.677896 (E_RNA)
where:
Base-Base interactions energy: -237.063
where: short stacking energy: -98.825
Base-Backbone interact. energy: -0.530
local terms energy: -92.085528
where:
bonds (distance) C4'-P energy: -17.927
bonds (distance) P-C4' energy: -17.277
flat angles C4'-P-C4' energy: -22.566
flat angles P-C4'-P energy: -14.743
tors. eta vs tors. theta energy: -19.573
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: 3, replica: 3
=====================================
Write number: 133
Temperature: 1.028571
Total energy: -320.617574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.617574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.739678 (E_RNA)
where:
Base-Base interactions energy: -226.134
where: short stacking energy: -92.942
Base-Backbone interact. energy: -0.341
local terms energy: -94.264923
where:
bonds (distance) C4'-P energy: -16.254
bonds (distance) P-C4' energy: -20.384
flat angles C4'-P-C4' energy: -17.618
flat angles P-C4'-P energy: -15.388
tors. eta vs tors. theta energy: -24.621
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 133
Temperature: 1.092857
Total energy: -288.605104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.605104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.769762 (E_RNA)
where:
Base-Base interactions energy: -202.872
where: short stacking energy: -82.927
Base-Backbone interact. energy: -0.269
local terms energy: -85.628875
where:
bonds (distance) C4'-P energy: -13.753
bonds (distance) P-C4' energy: -21.082
flat angles C4'-P-C4' energy: -19.933
flat angles P-C4'-P energy: -13.215
tors. eta vs tors. theta energy: -17.645
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: 2
=====================================
Write number: 133
Temperature: 1.157143
Total energy: -285.240683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.240683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.338367 (E_RNA)
where:
Base-Base interactions energy: -209.079
where: short stacking energy: -77.880
Base-Backbone interact. energy: -1.033
local terms energy: -75.227066
where:
bonds (distance) C4'-P energy: -19.580
bonds (distance) P-C4' energy: -16.906
flat angles C4'-P-C4' energy: -11.846
flat angles P-C4'-P energy: -11.157
tors. eta vs tors. theta energy: -15.738
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: 6
=====================================
Write number: 133
Temperature: 1.221429
Total energy: -230.587801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.587801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.822911 (E_RNA)
where:
Base-Base interactions energy: -163.373
where: short stacking energy: -61.868
Base-Backbone interact. energy: -0.030
local terms energy: -70.419724
where:
bonds (distance) C4'-P energy: -16.437
bonds (distance) P-C4' energy: -11.273
flat angles C4'-P-C4' energy: -16.716
flat angles P-C4'-P energy: -11.351
tors. eta vs tors. theta energy: -14.643
Dist. restrs. and SS energy: 3.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 133
Temperature: 1.285714
Total energy: -182.231886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.231886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.878140 (E_RNA)
where:
Base-Base interactions energy: -118.560
where: short stacking energy: -43.782
Base-Backbone interact. energy: -2.112
local terms energy: -66.205631
where:
bonds (distance) C4'-P energy: -20.448
bonds (distance) P-C4' energy: -13.828
flat angles C4'-P-C4' energy: -14.167
flat angles P-C4'-P energy: -9.441
tors. eta vs tors. theta energy: -8.321
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: 8, replica: 4
=====================================
Write number: 133
Temperature: 1.350000
Total energy: -197.678744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.678744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.857385 (E_RNA)
where:
Base-Base interactions energy: -139.357
where: short stacking energy: -53.056
Base-Backbone interact. energy: 1.056
local terms energy: -61.557161
where:
bonds (distance) C4'-P energy: -12.827
bonds (distance) P-C4' energy: -19.937
flat angles C4'-P-C4' energy: -13.828
flat angles P-C4'-P energy: -7.767
tors. eta vs tors. theta energy: -7.199
Dist. restrs. and SS energy: 2.179 (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: 8
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -349.605881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.605881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.656141 (E_RNA)
where:
Base-Base interactions energy: -251.306
where: short stacking energy: -99.584
Base-Backbone interact. energy: -0.650
local terms energy: -97.699491
where:
bonds (distance) C4'-P energy: -21.131
bonds (distance) P-C4' energy: -16.277
flat angles C4'-P-C4' energy: -21.826
flat angles P-C4'-P energy: -16.036
tors. eta vs tors. theta energy: -22.429
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: 1
=====================================
Write number: 134
Temperature: 0.964286
Total energy: -325.662217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.662217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.745574 (E_RNA)
where:
Base-Base interactions energy: -237.165
where: short stacking energy: -95.119
Base-Backbone interact. energy: -0.687
local terms energy: -87.892737
where:
bonds (distance) C4'-P energy: -17.050
bonds (distance) P-C4' energy: -18.001
flat angles C4'-P-C4' energy: -21.364
flat angles P-C4'-P energy: -11.116
tors. eta vs tors. theta energy: -20.363
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: 3
=====================================
Write number: 134
Temperature: 1.028571
Total energy: -308.886761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.886761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.047589 (E_RNA)
where:
Base-Base interactions energy: -221.463
where: short stacking energy: -89.715
Base-Backbone interact. energy: -0.193
local terms energy: -87.391916
where:
bonds (distance) C4'-P energy: -18.010
bonds (distance) P-C4' energy: -15.210
flat angles C4'-P-C4' energy: -18.734
flat angles P-C4'-P energy: -13.456
tors. eta vs tors. theta energy: -21.981
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: 7
=====================================
Write number: 134
Temperature: 1.092857
Total energy: -290.153340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.153340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.732040 (E_RNA)
where:
Base-Base interactions energy: -204.544
where: short stacking energy: -89.922
Base-Backbone interact. energy: 0.332
local terms energy: -86.520283
where:
bonds (distance) C4'-P energy: -13.903
bonds (distance) P-C4' energy: -18.569
flat angles C4'-P-C4' energy: -21.720
flat angles P-C4'-P energy: -14.097
tors. eta vs tors. theta energy: -18.232
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: 2
=====================================
Write number: 134
Temperature: 1.157143
Total energy: -295.914570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.914570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.007085 (E_RNA)
where:
Base-Base interactions energy: -209.352
where: short stacking energy: -76.664
Base-Backbone interact. energy: 0.820
local terms energy: -87.475143
where:
bonds (distance) C4'-P energy: -16.743
bonds (distance) P-C4' energy: -22.494
flat angles C4'-P-C4' energy: -18.759
flat angles P-C4'-P energy: -15.028
tors. eta vs tors. theta energy: -14.450
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 134
Temperature: 1.221429
Total energy: -232.891427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.891427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.286595 (E_RNA)
where:
Base-Base interactions energy: -154.211
where: short stacking energy: -48.352
Base-Backbone interact. energy: -0.612
local terms energy: -79.463808
where:
bonds (distance) C4'-P energy: -22.079
bonds (distance) P-C4' energy: -13.882
flat angles C4'-P-C4' energy: -18.602
flat angles P-C4'-P energy: -13.730
tors. eta vs tors. theta energy: -11.170
Dist. restrs. and SS energy: 1.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 134
Temperature: 1.285714
Total energy: -185.202242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.202242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.258885 (E_RNA)
where:
Base-Base interactions energy: -135.434
where: short stacking energy: -52.369
Base-Backbone interact. energy: 0.057
local terms energy: -55.881595
where:
bonds (distance) C4'-P energy: -3.438
bonds (distance) P-C4' energy: -13.685
flat angles C4'-P-C4' energy: -18.321
flat angles P-C4'-P energy: -9.748
tors. eta vs tors. theta energy: -10.690
Dist. restrs. and SS energy: 6.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 134
Temperature: 1.350000
Total energy: -203.130933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.130933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.943233 (E_RNA)
where:
Base-Base interactions energy: -147.055
where: short stacking energy: -66.122
Base-Backbone interact. energy: -0.990
local terms energy: -59.897827
where:
bonds (distance) C4'-P energy: -17.537
bonds (distance) P-C4' energy: -13.012
flat angles C4'-P-C4' energy: -15.032
flat angles P-C4'-P energy: -6.504
tors. eta vs tors. theta energy: -7.813
Dist. restrs. and SS energy: 4.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -346.251808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.251808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.478269 (E_RNA)
where:
Base-Base interactions energy: -244.511
where: short stacking energy: -94.350
Base-Backbone interact. energy: -0.241
local terms energy: -101.727156
where:
bonds (distance) C4'-P energy: -20.477
bonds (distance) P-C4' energy: -21.195
flat angles C4'-P-C4' energy: -20.289
flat angles P-C4'-P energy: -15.407
tors. eta vs tors. theta energy: -24.360
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: 2, replica: 1
=====================================
Write number: 135
Temperature: 0.964286
Total energy: -328.048459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.048459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.278543 (E_RNA)
where:
Base-Base interactions energy: -235.948
where: short stacking energy: -101.596
Base-Backbone interact. energy: -0.400
local terms energy: -91.931174
where:
bonds (distance) C4'-P energy: -19.711
bonds (distance) P-C4' energy: -12.878
flat angles C4'-P-C4' energy: -19.772
flat angles P-C4'-P energy: -16.599
tors. eta vs tors. theta energy: -22.970
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 135
Temperature: 1.028571
Total energy: -301.392741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.392741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.839716 (E_RNA)
where:
Base-Base interactions energy: -211.774
where: short stacking energy: -79.432
Base-Backbone interact. energy: -0.249
local terms energy: -89.816664
where:
bonds (distance) C4'-P energy: -16.051
bonds (distance) P-C4' energy: -18.745
flat angles C4'-P-C4' energy: -21.733
flat angles P-C4'-P energy: -10.399
tors. eta vs tors. theta energy: -22.888
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 135
Temperature: 1.092857
Total energy: -293.891508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.891508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.044936 (E_RNA)
where:
Base-Base interactions energy: -206.711
where: short stacking energy: -72.790
Base-Backbone interact. energy: -0.679
local terms energy: -86.655059
where:
bonds (distance) C4'-P energy: -19.087
bonds (distance) P-C4' energy: -19.608
flat angles C4'-P-C4' energy: -17.561
flat angles P-C4'-P energy: -15.213
tors. eta vs tors. theta energy: -15.185
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: 7
=====================================
Write number: 135
Temperature: 1.157143
Total energy: -281.365798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.365798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.410637 (E_RNA)
where:
Base-Base interactions energy: -190.607
where: short stacking energy: -77.213
Base-Backbone interact. energy: -0.048
local terms energy: -90.756492
where:
bonds (distance) C4'-P energy: -19.682
bonds (distance) P-C4' energy: -16.970
flat angles C4'-P-C4' energy: -22.113
flat angles P-C4'-P energy: -12.828
tors. eta vs tors. theta energy: -19.164
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 135
Temperature: 1.221429
Total energy: -233.813853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.813853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.161654 (E_RNA)
where:
Base-Base interactions energy: -156.310
where: short stacking energy: -52.979
Base-Backbone interact. energy: 1.376
local terms energy: -83.227506
where:
bonds (distance) C4'-P energy: -19.373
bonds (distance) P-C4' energy: -12.410
flat angles C4'-P-C4' energy: -22.058
flat angles P-C4'-P energy: -11.167
tors. eta vs tors. theta energy: -18.220
Dist. restrs. and SS energy: 4.348 (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: 4
=====================================
Write number: 135
Temperature: 1.285714
Total energy: -183.214187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.214187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.677516 (E_RNA)
where:
Base-Base interactions energy: -131.939
where: short stacking energy: -43.424
Base-Backbone interact. energy: -0.268
local terms energy: -54.470308
where:
bonds (distance) C4'-P energy: -14.068
bonds (distance) P-C4' energy: -10.361
flat angles C4'-P-C4' energy: -17.269
flat angles P-C4'-P energy: -7.569
tors. eta vs tors. theta energy: -5.203
Dist. restrs. and SS energy: 3.463 (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: 5
=====================================
Write number: 135
Temperature: 1.350000
Total energy: -217.207119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.207119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.614139 (E_RNA)
where:
Base-Base interactions energy: -154.620
where: short stacking energy: -59.247
Base-Backbone interact. energy: -0.395
local terms energy: -64.599406
where:
bonds (distance) C4'-P energy: -13.074
bonds (distance) P-C4' energy: -18.364
flat angles C4'-P-C4' energy: -14.666
flat angles P-C4'-P energy: -7.510
tors. eta vs tors. theta energy: -10.986
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: 1
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -340.574901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.574901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.645490 (E_RNA)
where:
Base-Base interactions energy: -246.586
where: short stacking energy: -106.515
Base-Backbone interact. energy: -0.318
local terms energy: -93.741544
where:
bonds (distance) C4'-P energy: -20.085
bonds (distance) P-C4' energy: -18.425
flat angles C4'-P-C4' energy: -21.637
flat angles P-C4'-P energy: -8.943
tors. eta vs tors. theta energy: -24.652
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 136
Temperature: 0.964286
Total energy: -331.867323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.867323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.923907 (E_RNA)
where:
Base-Base interactions energy: -241.991
where: short stacking energy: -92.598
Base-Backbone interact. energy: -0.413
local terms energy: -89.519370
where:
bonds (distance) C4'-P energy: -15.230
bonds (distance) P-C4' energy: -22.639
flat angles C4'-P-C4' energy: -20.336
flat angles P-C4'-P energy: -11.713
tors. eta vs tors. theta energy: -19.601
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: 136
Temperature: 1.028571
Total energy: -303.223056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.223056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.476361 (E_RNA)
where:
Base-Base interactions energy: -216.707
where: short stacking energy: -89.334
Base-Backbone interact. energy: -0.171
local terms energy: -86.598602
where:
bonds (distance) C4'-P energy: -13.998
bonds (distance) P-C4' energy: -17.812
flat angles C4'-P-C4' energy: -20.275
flat angles P-C4'-P energy: -16.491
tors. eta vs tors. theta energy: -18.023
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: 3
=====================================
Write number: 136
Temperature: 1.092857
Total energy: -289.843820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.843820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.938291 (E_RNA)
where:
Base-Base interactions energy: -205.091
where: short stacking energy: -71.371
Base-Backbone interact. energy: -1.253
local terms energy: -83.594328
where:
bonds (distance) C4'-P energy: -10.855
bonds (distance) P-C4' energy: -14.358
flat angles C4'-P-C4' energy: -22.726
flat angles P-C4'-P energy: -16.637
tors. eta vs tors. theta energy: -19.018
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: 7
=====================================
Write number: 136
Temperature: 1.157143
Total energy: -276.112367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.112367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.136712 (E_RNA)
where:
Base-Base interactions energy: -202.690
where: short stacking energy: -79.865
Base-Backbone interact. energy: -0.314
local terms energy: -73.132596
where:
bonds (distance) C4'-P energy: -10.187
bonds (distance) P-C4' energy: -21.531
flat angles C4'-P-C4' energy: -14.091
flat angles P-C4'-P energy: -13.613
tors. eta vs tors. theta energy: -13.710
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: 136
Temperature: 1.221429
Total energy: -224.151226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.151226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.780872 (E_RNA)
where:
Base-Base interactions energy: -155.978
where: short stacking energy: -55.703
Base-Backbone interact. energy: -0.814
local terms energy: -68.988198
where:
bonds (distance) C4'-P energy: -18.051
bonds (distance) P-C4' energy: -17.203
flat angles C4'-P-C4' energy: -15.739
flat angles P-C4'-P energy: -8.618
tors. eta vs tors. theta energy: -9.377
Dist. restrs. and SS energy: 1.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 136
Temperature: 1.285714
Total energy: -219.914799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.914799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.673128 (E_RNA)
where:
Base-Base interactions energy: -146.576
where: short stacking energy: -63.098
Base-Backbone interact. energy: 0.722
local terms energy: -77.819343
where:
bonds (distance) C4'-P energy: -15.878
bonds (distance) P-C4' energy: -19.799
flat angles C4'-P-C4' energy: -17.559
flat angles P-C4'-P energy: -12.201
tors. eta vs tors. theta energy: -12.383
Dist. restrs. and SS energy: 3.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -183.926606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.926606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.702780 (E_RNA)
where:
Base-Base interactions energy: -133.924
where: short stacking energy: -47.022
Base-Backbone interact. energy: -0.279
local terms energy: -57.500205
where:
bonds (distance) C4'-P energy: -16.367
bonds (distance) P-C4' energy: -14.051
flat angles C4'-P-C4' energy: -17.170
flat angles P-C4'-P energy: -4.690
tors. eta vs tors. theta energy: -5.222
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: 137
Temperature: 0.900000
Total energy: -337.091791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.091791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.162345 (E_RNA)
where:
Base-Base interactions energy: -248.595
where: short stacking energy: -105.196
Base-Backbone interact. energy: -0.050
local terms energy: -88.517220
where:
bonds (distance) C4'-P energy: -12.462
bonds (distance) P-C4' energy: -20.922
flat angles C4'-P-C4' energy: -18.050
flat angles P-C4'-P energy: -10.239
tors. eta vs tors. theta energy: -26.845
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 137
Temperature: 0.964286
Total energy: -330.575236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.575236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.675211 (E_RNA)
where:
Base-Base interactions energy: -240.596
where: short stacking energy: -93.024
Base-Backbone interact. energy: 0.674
local terms energy: -90.753250
where:
bonds (distance) C4'-P energy: -15.912
bonds (distance) P-C4' energy: -20.228
flat angles C4'-P-C4' energy: -18.805
flat angles P-C4'-P energy: -12.040
tors. eta vs tors. theta energy: -23.768
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: 2
=====================================
Write number: 137
Temperature: 1.028571
Total energy: -304.340429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.340429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.406317 (E_RNA)
where:
Base-Base interactions energy: -225.144
where: short stacking energy: -82.592
Base-Backbone interact. energy: -0.676
local terms energy: -78.586684
where:
bonds (distance) C4'-P energy: -14.161
bonds (distance) P-C4' energy: -14.096
flat angles C4'-P-C4' energy: -18.291
flat angles P-C4'-P energy: -13.613
tors. eta vs tors. theta energy: -18.425
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: 137
Temperature: 1.092857
Total energy: -276.351374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.351374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.400687 (E_RNA)
where:
Base-Base interactions energy: -206.870
where: short stacking energy: -77.765
Base-Backbone interact. energy: 1.158
local terms energy: -70.688381
where:
bonds (distance) C4'-P energy: -13.341
bonds (distance) P-C4' energy: -21.337
flat angles C4'-P-C4' energy: -13.084
flat angles P-C4'-P energy: -9.076
tors. eta vs tors. theta energy: -13.850
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: 137
Temperature: 1.157143
Total energy: -273.028046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.028046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.104712 (E_RNA)
where:
Base-Base interactions energy: -192.844
where: short stacking energy: -67.866
Base-Backbone interact. energy: -0.592
local terms energy: -79.668498
where:
bonds (distance) C4'-P energy: -12.741
bonds (distance) P-C4' energy: -17.248
flat angles C4'-P-C4' energy: -19.505
flat angles P-C4'-P energy: -12.889
tors. eta vs tors. theta energy: -17.286
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: 137
Temperature: 1.221429
Total energy: -219.911194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.911194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.979648 (E_RNA)
where:
Base-Base interactions energy: -148.669
where: short stacking energy: -49.813
Base-Backbone interact. energy: -0.272
local terms energy: -74.038628
where:
bonds (distance) C4'-P energy: -17.069
bonds (distance) P-C4' energy: -17.826
flat angles C4'-P-C4' energy: -14.414
flat angles P-C4'-P energy: -13.963
tors. eta vs tors. theta energy: -10.766
Dist. restrs. and SS energy: 3.068 (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: 5
=====================================
Write number: 137
Temperature: 1.285714
Total energy: -223.627899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.627899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.564120 (E_RNA)
where:
Base-Base interactions energy: -153.558
where: short stacking energy: -66.522
Base-Backbone interact. energy: -0.172
local terms energy: -70.834012
where:
bonds (distance) C4'-P energy: -14.201
bonds (distance) P-C4' energy: -14.647
flat angles C4'-P-C4' energy: -17.428
flat angles P-C4'-P energy: -11.049
tors. eta vs tors. theta energy: -13.509
Dist. restrs. and SS energy: 0.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 137
Temperature: 1.350000
Total energy: -182.824909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.824909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.259755 (E_RNA)
where:
Base-Base interactions energy: -124.029
where: short stacking energy: -49.502
Base-Backbone interact. energy: -0.594
local terms energy: -70.637064
where:
bonds (distance) C4'-P energy: -14.147
bonds (distance) P-C4' energy: -14.468
flat angles C4'-P-C4' energy: -21.174
flat angles P-C4'-P energy: -10.840
tors. eta vs tors. theta energy: -10.007
Dist. restrs. and SS energy: 12.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -340.137621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.137621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.151084 (E_RNA)
where:
Base-Base interactions energy: -244.118
where: short stacking energy: -94.588
Base-Backbone interact. energy: -1.290
local terms energy: -94.743365
where:
bonds (distance) C4'-P energy: -20.331
bonds (distance) P-C4' energy: -17.181
flat angles C4'-P-C4' energy: -17.630
flat angles P-C4'-P energy: -16.499
tors. eta vs tors. theta energy: -23.103
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: 1
=====================================
Write number: 138
Temperature: 0.964286
Total energy: -330.373534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.373534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.493440 (E_RNA)
where:
Base-Base interactions energy: -236.445
where: short stacking energy: -98.788
Base-Backbone interact. energy: -0.838
local terms energy: -93.210682
where:
bonds (distance) C4'-P energy: -15.854
bonds (distance) P-C4' energy: -22.044
flat angles C4'-P-C4' energy: -20.400
flat angles P-C4'-P energy: -8.570
tors. eta vs tors. theta energy: -26.342
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: 2
=====================================
Write number: 138
Temperature: 1.028571
Total energy: -290.327452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.327452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.562440 (E_RNA)
where:
Base-Base interactions energy: -215.520
where: short stacking energy: -81.776
Base-Backbone interact. energy: -0.451
local terms energy: -74.591244
where:
bonds (distance) C4'-P energy: -13.296
bonds (distance) P-C4' energy: -19.766
flat angles C4'-P-C4' energy: -10.899
flat angles P-C4'-P energy: -13.569
tors. eta vs tors. theta energy: -17.060
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: 7
=====================================
Write number: 138
Temperature: 1.092857
Total energy: -274.001524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.001524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.018439 (E_RNA)
where:
Base-Base interactions energy: -193.403
where: short stacking energy: -74.303
Base-Backbone interact. energy: 0.241
local terms energy: -80.856619
where:
bonds (distance) C4'-P energy: -19.176
bonds (distance) P-C4' energy: -16.627
flat angles C4'-P-C4' energy: -19.413
flat angles P-C4'-P energy: -13.104
tors. eta vs tors. theta energy: -12.537
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: 3
=====================================
Write number: 138
Temperature: 1.157143
Total energy: -278.627400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.627400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.687144 (E_RNA)
where:
Base-Base interactions energy: -197.914
where: short stacking energy: -72.000
Base-Backbone interact. energy: -1.149
local terms energy: -79.624319
where:
bonds (distance) C4'-P energy: -17.964
bonds (distance) P-C4' energy: -16.959
flat angles C4'-P-C4' energy: -15.315
flat angles P-C4'-P energy: -13.019
tors. eta vs tors. theta energy: -16.366
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: 6
=====================================
Write number: 138
Temperature: 1.221429
Total energy: -212.563140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.563140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.202384 (E_RNA)
where:
Base-Base interactions energy: -138.061
where: short stacking energy: -51.977
Base-Backbone interact. energy: -1.556
local terms energy: -75.585158
where:
bonds (distance) C4'-P energy: -18.316
bonds (distance) P-C4' energy: -22.483
flat angles C4'-P-C4' energy: -17.658
flat angles P-C4'-P energy: -7.180
tors. eta vs tors. theta energy: -9.948
Dist. restrs. and SS energy: 2.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 138
Temperature: 1.285714
Total energy: -202.184634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.184634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.324682 (E_RNA)
where:
Base-Base interactions energy: -130.768
where: short stacking energy: -48.849
Base-Backbone interact. energy: -0.154
local terms energy: -75.402345
where:
bonds (distance) C4'-P energy: -20.208
bonds (distance) P-C4' energy: -21.337
flat angles C4'-P-C4' energy: -16.957
flat angles P-C4'-P energy: -7.333
tors. eta vs tors. theta energy: -9.567
Dist. restrs. and SS energy: 4.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -193.265085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.265085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.234357 (E_RNA)
where:
Base-Base interactions energy: -137.384
where: short stacking energy: -57.776
Base-Backbone interact. energy: 0.140
local terms energy: -61.990575
where:
bonds (distance) C4'-P energy: -15.153
bonds (distance) P-C4' energy: -20.074
flat angles C4'-P-C4' energy: -15.692
flat angles P-C4'-P energy: 0.335
tors. eta vs tors. theta energy: -11.406
Dist. restrs. and SS energy: 5.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -338.508859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.508859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.578158 (E_RNA)
where:
Base-Base interactions energy: -239.905
where: short stacking energy: -93.034
Base-Backbone interact. energy: 1.748
local terms energy: -100.421097
where:
bonds (distance) C4'-P energy: -16.871
bonds (distance) P-C4' energy: -21.049
flat angles C4'-P-C4' energy: -21.929
flat angles P-C4'-P energy: -16.708
tors. eta vs tors. theta energy: -23.863
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: 1
=====================================
Write number: 139
Temperature: 0.964286
Total energy: -330.034641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.034641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.184650 (E_RNA)
where:
Base-Base interactions energy: -235.175
where: short stacking energy: -100.401
Base-Backbone interact. energy: -0.113
local terms energy: -94.896431
where:
bonds (distance) C4'-P energy: -23.297
bonds (distance) P-C4' energy: -21.933
flat angles C4'-P-C4' energy: -16.481
flat angles P-C4'-P energy: -8.282
tors. eta vs tors. theta energy: -24.904
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: 2
=====================================
Write number: 139
Temperature: 1.028571
Total energy: -308.687043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.687043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.823869 (E_RNA)
where:
Base-Base interactions energy: -216.967
where: short stacking energy: -84.969
Base-Backbone interact. energy: -1.621
local terms energy: -90.236108
where:
bonds (distance) C4'-P energy: -19.334
bonds (distance) P-C4' energy: -21.582
flat angles C4'-P-C4' energy: -18.032
flat angles P-C4'-P energy: -13.574
tors. eta vs tors. theta energy: -17.714
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: 3
=====================================
Write number: 139
Temperature: 1.092857
Total energy: -290.746790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.746790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.929590 (E_RNA)
where:
Base-Base interactions energy: -209.891
where: short stacking energy: -79.262
Base-Backbone interact. energy: -0.153
local terms energy: -80.885925
where:
bonds (distance) C4'-P energy: -19.093
bonds (distance) P-C4' energy: -17.913
flat angles C4'-P-C4' energy: -11.199
flat angles P-C4'-P energy: -13.536
tors. eta vs tors. theta energy: -19.145
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: 139
Temperature: 1.157143
Total energy: -293.163348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.163348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.204277 (E_RNA)
where:
Base-Base interactions energy: -207.195
where: short stacking energy: -84.910
Base-Backbone interact. energy: -0.439
local terms energy: -85.570612
where:
bonds (distance) C4'-P energy: -16.933
bonds (distance) P-C4' energy: -22.659
flat angles C4'-P-C4' energy: -17.862
flat angles P-C4'-P energy: -8.160
tors. eta vs tors. theta energy: -19.957
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: 5
=====================================
Write number: 139
Temperature: 1.221429
Total energy: -221.317517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.317517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.182268 (E_RNA)
where:
Base-Base interactions energy: -155.933
where: short stacking energy: -59.732
Base-Backbone interact. energy: 0.519
local terms energy: -73.768687
where:
bonds (distance) C4'-P energy: -19.874
bonds (distance) P-C4' energy: -18.036
flat angles C4'-P-C4' energy: -15.104
flat angles P-C4'-P energy: -7.834
tors. eta vs tors. theta energy: -12.921
Dist. restrs. and SS energy: 7.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 139
Temperature: 1.285714
Total energy: -229.890361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.890361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.460082 (E_RNA)
where:
Base-Base interactions energy: -159.855
where: short stacking energy: -57.048
Base-Backbone interact. energy: 0.966
local terms energy: -73.571534
where:
bonds (distance) C4'-P energy: -14.842
bonds (distance) P-C4' energy: -19.228
flat angles C4'-P-C4' energy: -12.886
flat angles P-C4'-P energy: -13.927
tors. eta vs tors. theta energy: -12.689
Dist. restrs. and SS energy: 2.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -186.550067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.550067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.199322 (E_RNA)
where:
Base-Base interactions energy: -133.501
where: short stacking energy: -53.665
Base-Backbone interact. energy: -0.266
local terms energy: -61.432581
where:
bonds (distance) C4'-P energy: -8.467
bonds (distance) P-C4' energy: -14.688
flat angles C4'-P-C4' energy: -14.416
flat angles P-C4'-P energy: -12.884
tors. eta vs tors. theta energy: -10.978
Dist. restrs. and SS energy: 8.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 140
Temperature: 0.900000
Total energy: -328.573534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.573534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.573534 (E_RNA)
where:
Base-Base interactions energy: -231.758
where: short stacking energy: -91.928
Base-Backbone interact. energy: -0.526
local terms energy: -96.289578
where:
bonds (distance) C4'-P energy: -21.210
bonds (distance) P-C4' energy: -20.210
flat angles C4'-P-C4' energy: -17.518
flat angles P-C4'-P energy: -16.676
tors. eta vs tors. theta energy: -20.676
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: 140
Temperature: 0.964286
Total energy: -333.141420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.141420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.188437 (E_RNA)
where:
Base-Base interactions energy: -239.357
where: short stacking energy: -95.524
Base-Backbone interact. energy: -0.392
local terms energy: -93.440250
where:
bonds (distance) C4'-P energy: -19.687
bonds (distance) P-C4' energy: -20.130
flat angles C4'-P-C4' energy: -20.156
flat angles P-C4'-P energy: -10.440
tors. eta vs tors. theta energy: -23.028
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: 2
=====================================
Write number: 140
Temperature: 1.028571
Total energy: -302.941011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.941011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.949144 (E_RNA)
where:
Base-Base interactions energy: -219.798
where: short stacking energy: -85.041
Base-Backbone interact. energy: -1.028
local terms energy: -82.122679
where:
bonds (distance) C4'-P energy: -17.264
bonds (distance) P-C4' energy: -14.983
flat angles C4'-P-C4' energy: -13.832
flat angles P-C4'-P energy: -15.684
tors. eta vs tors. theta energy: -20.359
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 140
Temperature: 1.092857
Total energy: -277.606920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.606920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.697268 (E_RNA)
where:
Base-Base interactions energy: -199.892
where: short stacking energy: -84.669
Base-Backbone interact. energy: -0.817
local terms energy: -76.987839
where:
bonds (distance) C4'-P energy: -14.164
bonds (distance) P-C4' energy: -13.342
flat angles C4'-P-C4' energy: -17.007
flat angles P-C4'-P energy: -10.859
tors. eta vs tors. theta energy: -21.616
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: 7
=====================================
Write number: 140
Temperature: 1.157143
Total energy: -280.787157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.787157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.807931 (E_RNA)
where:
Base-Base interactions energy: -199.513
where: short stacking energy: -82.245
Base-Backbone interact. energy: 1.184
local terms energy: -82.478581
where:
bonds (distance) C4'-P energy: -12.089
bonds (distance) P-C4' energy: -18.738
flat angles C4'-P-C4' energy: -20.878
flat angles P-C4'-P energy: -12.908
tors. eta vs tors. theta energy: -17.866
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 140
Temperature: 1.221429
Total energy: -221.007835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.007835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.678392 (E_RNA)
where:
Base-Base interactions energy: -156.162
where: short stacking energy: -53.685
Base-Backbone interact. energy: 0.583
local terms energy: -67.099807
where:
bonds (distance) C4'-P energy: -16.927
bonds (distance) P-C4' energy: -19.106
flat angles C4'-P-C4' energy: -16.699
flat angles P-C4'-P energy: -7.376
tors. eta vs tors. theta energy: -6.992
Dist. restrs. and SS energy: 1.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 140
Temperature: 1.285714
Total energy: -181.110338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.110338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.920965 (E_RNA)
where:
Base-Base interactions energy: -120.347
where: short stacking energy: -43.785
Base-Backbone interact. energy: -0.241
local terms energy: -69.332811
where:
bonds (distance) C4'-P energy: -16.490
bonds (distance) P-C4' energy: -22.266
flat angles C4'-P-C4' energy: -13.336
flat angles P-C4'-P energy: -11.614
tors. eta vs tors. theta energy: -5.627
Dist. restrs. and SS energy: 8.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 140
Temperature: 1.350000
Total energy: -202.358008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.358008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.093681 (E_RNA)
where:
Base-Base interactions energy: -137.479
where: short stacking energy: -53.478
Base-Backbone interact. energy: 0.439
local terms energy: -68.053668
where:
bonds (distance) C4'-P energy: -19.268
bonds (distance) P-C4' energy: -16.921
flat angles C4'-P-C4' energy: -15.808
flat angles P-C4'-P energy: -5.230
tors. eta vs tors. theta energy: -10.826
Dist. restrs. and SS energy: 2.736 (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: 1
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -327.387510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.387510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.511822 (E_RNA)
where:
Base-Base interactions energy: -240.025
where: short stacking energy: -91.031
Base-Backbone interact. energy: -0.003
local terms energy: -87.483964
where:
bonds (distance) C4'-P energy: -14.709
bonds (distance) P-C4' energy: -17.127
flat angles C4'-P-C4' energy: -17.726
flat angles P-C4'-P energy: -14.003
tors. eta vs tors. theta energy: -23.919
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 141
Temperature: 0.964286
Total energy: -328.964137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.964137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.080586 (E_RNA)
where:
Base-Base interactions energy: -238.601
where: short stacking energy: -101.271
Base-Backbone interact. energy: -0.357
local terms energy: -90.122074
where:
bonds (distance) C4'-P energy: -15.550
bonds (distance) P-C4' energy: -19.985
flat angles C4'-P-C4' energy: -18.473
flat angles P-C4'-P energy: -12.703
tors. eta vs tors. theta energy: -23.411
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: 2
=====================================
Write number: 141
Temperature: 1.028571
Total energy: -293.381690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.381690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.395774 (E_RNA)
where:
Base-Base interactions energy: -216.021
where: short stacking energy: -81.198
Base-Backbone interact. energy: -1.290
local terms energy: -76.084731
where:
bonds (distance) C4'-P energy: -14.429
bonds (distance) P-C4' energy: -15.094
flat angles C4'-P-C4' energy: -15.734
flat angles P-C4'-P energy: -10.963
tors. eta vs tors. theta energy: -19.864
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 141
Temperature: 1.092857
Total energy: -277.909373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.909373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.080853 (E_RNA)
where:
Base-Base interactions energy: -200.422
where: short stacking energy: -69.009
Base-Backbone interact. energy: 1.546
local terms energy: -79.205795
where:
bonds (distance) C4'-P energy: -19.113
bonds (distance) P-C4' energy: -18.245
flat angles C4'-P-C4' energy: -18.097
flat angles P-C4'-P energy: -10.038
tors. eta vs tors. theta energy: -13.712
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 141
Temperature: 1.157143
Total energy: -297.627436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.627436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.970198 (E_RNA)
where:
Base-Base interactions energy: -215.288
where: short stacking energy: -94.465
Base-Backbone interact. energy: 1.805
local terms energy: -84.487659
where:
bonds (distance) C4'-P energy: -17.758
bonds (distance) P-C4' energy: -19.048
flat angles C4'-P-C4' energy: -18.962
flat angles P-C4'-P energy: -8.003
tors. eta vs tors. theta energy: -20.717
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: 6, replica: 5
=====================================
Write number: 141
Temperature: 1.221429
Total energy: -225.461655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.461655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.463830 (E_RNA)
where:
Base-Base interactions energy: -165.305
where: short stacking energy: -78.818
Base-Backbone interact. energy: -0.354
local terms energy: -65.805472
where:
bonds (distance) C4'-P energy: -11.723
bonds (distance) P-C4' energy: -17.369
flat angles C4'-P-C4' energy: -16.617
flat angles P-C4'-P energy: -8.990
tors. eta vs tors. theta energy: -11.107
Dist. restrs. and SS energy: 6.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 141
Temperature: 1.285714
Total energy: -196.709496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.709496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.387416 (E_RNA)
where:
Base-Base interactions energy: -140.504
where: short stacking energy: -49.235
Base-Backbone interact. energy: -0.247
local terms energy: -65.635648
where:
bonds (distance) C4'-P energy: -12.938
bonds (distance) P-C4' energy: -13.668
flat angles C4'-P-C4' energy: -19.975
flat angles P-C4'-P energy: -11.442
tors. eta vs tors. theta energy: -7.612
Dist. restrs. and SS energy: 9.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -195.483682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.483682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.233903 (E_RNA)
where:
Base-Base interactions energy: -132.965
where: short stacking energy: -56.077
Base-Backbone interact. energy: -0.605
local terms energy: -64.663349
where:
bonds (distance) C4'-P energy: -12.947
bonds (distance) P-C4' energy: -19.989
flat angles C4'-P-C4' energy: -12.052
flat angles P-C4'-P energy: -8.234
tors. eta vs tors. theta energy: -11.442
Dist. restrs. and SS energy: 2.750 (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: 8
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -339.841338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.841338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.931657 (E_RNA)
where:
Base-Base interactions energy: -238.441
where: short stacking energy: -92.382
Base-Backbone interact. energy: -0.318
local terms energy: -101.172012
where:
bonds (distance) C4'-P energy: -20.250
bonds (distance) P-C4' energy: -22.518
flat angles C4'-P-C4' energy: -20.870
flat angles P-C4'-P energy: -10.943
tors. eta vs tors. theta energy: -26.592
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: 1
=====================================
Write number: 142
Temperature: 0.964286
Total energy: -335.007259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.007259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.090698 (E_RNA)
where:
Base-Base interactions energy: -238.109
where: short stacking energy: -99.661
Base-Backbone interact. energy: -0.817
local terms energy: -96.164781
where:
bonds (distance) C4'-P energy: -20.341
bonds (distance) P-C4' energy: -12.059
flat angles C4'-P-C4' energy: -24.194
flat angles P-C4'-P energy: -13.114
tors. eta vs tors. theta energy: -26.456
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: 142
Temperature: 1.028571
Total energy: -290.402658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.402658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.505833 (E_RNA)
where:
Base-Base interactions energy: -211.799
where: short stacking energy: -88.207
Base-Backbone interact. energy: 0.416
local terms energy: -79.123048
where:
bonds (distance) C4'-P energy: -14.757
bonds (distance) P-C4' energy: -19.209
flat angles C4'-P-C4' energy: -20.060
flat angles P-C4'-P energy: -9.749
tors. eta vs tors. theta energy: -15.348
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: 2
=====================================
Write number: 142
Temperature: 1.092857
Total energy: -298.687613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.687613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.687613 (E_RNA)
where:
Base-Base interactions energy: -216.017
where: short stacking energy: -81.211
Base-Backbone interact. energy: -0.913
local terms energy: -81.757491
where:
bonds (distance) C4'-P energy: -12.606
bonds (distance) P-C4' energy: -19.200
flat angles C4'-P-C4' energy: -17.312
flat angles P-C4'-P energy: -13.491
tors. eta vs tors. theta energy: -19.148
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: 142
Temperature: 1.157143
Total energy: -295.083921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.083921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.419974 (E_RNA)
where:
Base-Base interactions energy: -202.298
where: short stacking energy: -82.599
Base-Backbone interact. energy: -1.409
local terms energy: -91.713283
where:
bonds (distance) C4'-P energy: -16.268
bonds (distance) P-C4' energy: -18.077
flat angles C4'-P-C4' energy: -19.601
flat angles P-C4'-P energy: -12.161
tors. eta vs tors. theta energy: -25.607
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 142
Temperature: 1.221429
Total energy: -224.523621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.523621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.443311 (E_RNA)
where:
Base-Base interactions energy: -160.060
where: short stacking energy: -73.107
Base-Backbone interact. energy: 1.606
local terms energy: -67.989518
where:
bonds (distance) C4'-P energy: -12.109
bonds (distance) P-C4' energy: -17.751
flat angles C4'-P-C4' energy: -13.535
flat angles P-C4'-P energy: -9.921
tors. eta vs tors. theta energy: -14.673
Dist. restrs. and SS energy: 1.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 142
Temperature: 1.285714
Total energy: -192.696449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.696449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.407220 (E_RNA)
where:
Base-Base interactions energy: -131.806
where: short stacking energy: -49.798
Base-Backbone interact. energy: 0.085
local terms energy: -66.685560
where:
bonds (distance) C4'-P energy: -17.743
bonds (distance) P-C4' energy: -16.660
flat angles C4'-P-C4' energy: -16.464
flat angles P-C4'-P energy: -8.169
tors. eta vs tors. theta energy: -7.650
Dist. restrs. and SS energy: 5.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 142
Temperature: 1.350000
Total energy: -184.076410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.076410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.209487 (E_RNA)
where:
Base-Base interactions energy: -117.940
where: short stacking energy: -46.994
Base-Backbone interact. energy: -0.095
local terms energy: -70.174539
where:
bonds (distance) C4'-P energy: -9.813
bonds (distance) P-C4' energy: -17.911
flat angles C4'-P-C4' energy: -19.502
flat angles P-C4'-P energy: -11.984
tors. eta vs tors. theta energy: -10.965
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: 1, replica: 8
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -335.156991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.156991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.156991 (E_RNA)
where:
Base-Base interactions energy: -239.410
where: short stacking energy: -95.216
Base-Backbone interact. energy: -0.270
local terms energy: -95.477087
where:
bonds (distance) C4'-P energy: -18.218
bonds (distance) P-C4' energy: -17.517
flat angles C4'-P-C4' energy: -18.200
flat angles P-C4'-P energy: -16.839
tors. eta vs tors. theta energy: -24.703
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: 143
Temperature: 0.964286
Total energy: -317.187865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.187865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.314968 (E_RNA)
where:
Base-Base interactions energy: -232.338
where: short stacking energy: -91.609
Base-Backbone interact. energy: -0.566
local terms energy: -84.410346
where:
bonds (distance) C4'-P energy: -15.656
bonds (distance) P-C4' energy: -15.641
flat angles C4'-P-C4' energy: -16.805
flat angles P-C4'-P energy: -14.592
tors. eta vs tors. theta energy: -21.718
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: 3, replica: 7
=====================================
Write number: 143
Temperature: 1.028571
Total energy: -294.731218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.731218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.737592 (E_RNA)
where:
Base-Base interactions energy: -208.503
where: short stacking energy: -82.215
Base-Backbone interact. energy: 0.251
local terms energy: -86.485449
where:
bonds (distance) C4'-P energy: -14.399
bonds (distance) P-C4' energy: -21.489
flat angles C4'-P-C4' energy: -20.275
flat angles P-C4'-P energy: -13.763
tors. eta vs tors. theta energy: -16.560
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: 3
=====================================
Write number: 143
Temperature: 1.092857
Total energy: -292.161281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.161281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.474381 (E_RNA)
where:
Base-Base interactions energy: -209.633
where: short stacking energy: -79.694
Base-Backbone interact. energy: -0.598
local terms energy: -82.243592
where:
bonds (distance) C4'-P energy: -18.586
bonds (distance) P-C4' energy: -18.416
flat angles C4'-P-C4' energy: -15.985
flat angles P-C4'-P energy: -12.252
tors. eta vs tors. theta energy: -17.005
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 143
Temperature: 1.157143
Total energy: -272.236466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.236466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.293356 (E_RNA)
where:
Base-Base interactions energy: -201.413
where: short stacking energy: -75.766
Base-Backbone interact. energy: -0.569
local terms energy: -70.311608
where:
bonds (distance) C4'-P energy: -17.314
bonds (distance) P-C4' energy: -12.736
flat angles C4'-P-C4' energy: -12.194
flat angles P-C4'-P energy: -13.498
tors. eta vs tors. theta energy: -14.569
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 143
Temperature: 1.221429
Total energy: -219.478437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.478437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.949567 (E_RNA)
where:
Base-Base interactions energy: -148.738
where: short stacking energy: -62.003
Base-Backbone interact. energy: -0.780
local terms energy: -78.432341
where:
bonds (distance) C4'-P energy: -17.025
bonds (distance) P-C4' energy: -15.260
flat angles C4'-P-C4' energy: -16.396
flat angles P-C4'-P energy: -9.917
tors. eta vs tors. theta energy: -19.834
Dist. restrs. and SS energy: 8.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 143
Temperature: 1.285714
Total energy: -209.080564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.080564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.094767 (E_RNA)
where:
Base-Base interactions energy: -147.053
where: short stacking energy: -67.681
Base-Backbone interact. energy: 2.285
local terms energy: -73.326455
where:
bonds (distance) C4'-P energy: -13.402
bonds (distance) P-C4' energy: -17.428
flat angles C4'-P-C4' energy: -17.109
flat angles P-C4'-P energy: -12.577
tors. eta vs tors. theta energy: -12.810
Dist. restrs. and SS energy: 9.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -200.930607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.930607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.158408 (E_RNA)
where:
Base-Base interactions energy: -122.541
where: short stacking energy: -46.103
Base-Backbone interact. energy: -0.554
local terms energy: -82.062741
where:
bonds (distance) C4'-P energy: -18.005
bonds (distance) P-C4' energy: -19.367
flat angles C4'-P-C4' energy: -16.742
flat angles P-C4'-P energy: -13.787
tors. eta vs tors. theta energy: -14.162
Dist. restrs. and SS energy: 4.228 (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: 8
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -346.708117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.708117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.953939 (E_RNA)
where:
Base-Base interactions energy: -249.316
where: short stacking energy: -103.492
Base-Backbone interact. energy: -0.729
local terms energy: -96.909573
where:
bonds (distance) C4'-P energy: -20.751
bonds (distance) P-C4' energy: -19.368
flat angles C4'-P-C4' energy: -22.265
flat angles P-C4'-P energy: -10.735
tors. eta vs tors. theta energy: -23.790
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 144
Temperature: 0.964286
Total energy: -325.495697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.495697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.625420 (E_RNA)
where:
Base-Base interactions energy: -224.737
where: short stacking energy: -87.630
Base-Backbone interact. energy: 1.854
local terms energy: -102.742436
where:
bonds (distance) C4'-P energy: -22.573
bonds (distance) P-C4' energy: -23.115
flat angles C4'-P-C4' energy: -20.916
flat angles P-C4'-P energy: -13.078
tors. eta vs tors. theta energy: -23.061
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 144
Temperature: 1.028571
Total energy: -289.486933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.486933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.732924 (E_RNA)
where:
Base-Base interactions energy: -202.311
where: short stacking energy: -81.721
Base-Backbone interact. energy: -0.176
local terms energy: -87.245620
where:
bonds (distance) C4'-P energy: -14.256
bonds (distance) P-C4' energy: -23.258
flat angles C4'-P-C4' energy: -21.529
flat angles P-C4'-P energy: -10.316
tors. eta vs tors. theta energy: -17.887
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 144
Temperature: 1.092857
Total energy: -295.445949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.445949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.485860 (E_RNA)
where:
Base-Base interactions energy: -209.365
where: short stacking energy: -91.471
Base-Backbone interact. energy: -1.166
local terms energy: -84.954725
where:
bonds (distance) C4'-P energy: -17.969
bonds (distance) P-C4' energy: -21.320
flat angles C4'-P-C4' energy: -18.783
flat angles P-C4'-P energy: -9.755
tors. eta vs tors. theta energy: -17.128
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: 144
Temperature: 1.157143
Total energy: -226.469682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.469682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.621476 (E_RNA)
where:
Base-Base interactions energy: -152.258
where: short stacking energy: -64.419
Base-Backbone interact. energy: -0.639
local terms energy: -74.723874
where:
bonds (distance) C4'-P energy: -20.510
bonds (distance) P-C4' energy: -18.136
flat angles C4'-P-C4' energy: -15.024
flat angles P-C4'-P energy: -8.365
tors. eta vs tors. theta energy: -12.689
Dist. restrs. and SS energy: 1.152 (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: 2
=====================================
Write number: 144
Temperature: 1.221429
Total energy: -261.493655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.493655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.465817 (E_RNA)
where:
Base-Base interactions energy: -184.779
where: short stacking energy: -69.813
Base-Backbone interact. energy: -1.509
local terms energy: -76.178083
where:
bonds (distance) C4'-P energy: -12.239
bonds (distance) P-C4' energy: -19.250
flat angles C4'-P-C4' energy: -17.158
flat angles P-C4'-P energy: -13.523
tors. eta vs tors. theta energy: -14.007
Dist. restrs. and SS energy: 0.972 (S_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: 144
Temperature: 1.285714
Total energy: -193.620253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.620253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.787220 (E_RNA)
where:
Base-Base interactions energy: -134.185
where: short stacking energy: -51.809
Base-Backbone interact. energy: 2.462
local terms energy: -68.063649
where:
bonds (distance) C4'-P energy: -14.094
bonds (distance) P-C4' energy: -13.979
flat angles C4'-P-C4' energy: -20.522
flat angles P-C4'-P energy: -11.530
tors. eta vs tors. theta energy: -7.938
Dist. restrs. and SS energy: 6.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -190.847110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.847110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.693139 (E_RNA)
where:
Base-Base interactions energy: -131.337
where: short stacking energy: -46.251
Base-Backbone interact. energy: -2.961
local terms energy: -65.395102
where:
bonds (distance) C4'-P energy: -17.312
bonds (distance) P-C4' energy: -16.866
flat angles C4'-P-C4' energy: -12.772
flat angles P-C4'-P energy: -7.233
tors. eta vs tors. theta energy: -11.212
Dist. restrs. and SS energy: 8.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -344.341744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.341744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.470492 (E_RNA)
where:
Base-Base interactions energy: -253.828
where: short stacking energy: -101.930
Base-Backbone interact. energy: -0.300
local terms energy: -90.342012
where:
bonds (distance) C4'-P energy: -14.175
bonds (distance) P-C4' energy: -19.792
flat angles C4'-P-C4' energy: -19.050
flat angles P-C4'-P energy: -13.515
tors. eta vs tors. theta energy: -23.809
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: 1
=====================================
Write number: 145
Temperature: 0.964286
Total energy: -323.168425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.168425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.477845 (E_RNA)
where:
Base-Base interactions energy: -226.096
where: short stacking energy: -84.468
Base-Backbone interact. energy: -0.553
local terms energy: -96.829148
where:
bonds (distance) C4'-P energy: -21.475
bonds (distance) P-C4' energy: -19.337
flat angles C4'-P-C4' energy: -21.429
flat angles P-C4'-P energy: -12.874
tors. eta vs tors. theta energy: -21.715
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: 145
Temperature: 1.028571
Total energy: -290.461759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.461759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.612105 (E_RNA)
where:
Base-Base interactions energy: -206.795
where: short stacking energy: -76.793
Base-Backbone interact. energy: -0.075
local terms energy: -83.742505
where:
bonds (distance) C4'-P energy: -17.864
bonds (distance) P-C4' energy: -16.959
flat angles C4'-P-C4' energy: -20.519
flat angles P-C4'-P energy: -15.367
tors. eta vs tors. theta energy: -13.032
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: 145
Temperature: 1.092857
Total energy: -220.726212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.726212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.225723 (E_RNA)
where:
Base-Base interactions energy: -155.974
where: short stacking energy: -55.190
Base-Backbone interact. energy: 0.299
local terms energy: -66.550982
where:
bonds (distance) C4'-P energy: -12.982
bonds (distance) P-C4' energy: -20.150
flat angles C4'-P-C4' energy: -19.816
flat angles P-C4'-P energy: -7.350
tors. eta vs tors. theta energy: -6.253
Dist. restrs. and SS energy: 1.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 145
Temperature: 1.157143
Total energy: -297.417112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.417112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.610251 (E_RNA)
where:
Base-Base interactions energy: -221.546
where: short stacking energy: -88.324
Base-Backbone interact. energy: -0.476
local terms energy: -75.588504
where:
bonds (distance) C4'-P energy: -17.170
bonds (distance) P-C4' energy: -8.964
flat angles C4'-P-C4' energy: -20.114
flat angles P-C4'-P energy: -10.242
tors. eta vs tors. theta energy: -19.099
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: 145
Temperature: 1.221429
Total energy: -275.704476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.704476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.649919 (E_RNA)
where:
Base-Base interactions energy: -204.730
where: short stacking energy: -69.048
Base-Backbone interact. energy: -0.297
local terms energy: -71.622693
where:
bonds (distance) C4'-P energy: -19.874
bonds (distance) P-C4' energy: -16.986
flat angles C4'-P-C4' energy: -11.345
flat angles P-C4'-P energy: -9.548
tors. eta vs tors. theta energy: -13.871
Dist. restrs. and SS energy: 0.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 145
Temperature: 1.285714
Total energy: -220.430965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.430965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.834450 (E_RNA)
where:
Base-Base interactions energy: -159.945
where: short stacking energy: -64.762
Base-Backbone interact. energy: 0.984
local terms energy: -62.873813
where:
bonds (distance) C4'-P energy: -19.184
bonds (distance) P-C4' energy: -18.585
flat angles C4'-P-C4' energy: -5.091
flat angles P-C4'-P energy: -4.599
tors. eta vs tors. theta energy: -15.414
Dist. restrs. and SS energy: 1.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -188.152663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.152663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.606096 (E_RNA)
where:
Base-Base interactions energy: -130.371
where: short stacking energy: -44.228
Base-Backbone interact. energy: -0.967
local terms energy: -58.267492
where:
bonds (distance) C4'-P energy: -12.144
bonds (distance) P-C4' energy: -15.548
flat angles C4'-P-C4' energy: -18.579
flat angles P-C4'-P energy: -4.377
tors. eta vs tors. theta energy: -7.619
Dist. restrs. and SS energy: 1.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -332.448182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.448182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.458214 (E_RNA)
where:
Base-Base interactions energy: -228.735
where: short stacking energy: -86.016
Base-Backbone interact. energy: -0.346
local terms energy: -103.377863
where:
bonds (distance) C4'-P energy: -21.785
bonds (distance) P-C4' energy: -22.008
flat angles C4'-P-C4' energy: -22.468
flat angles P-C4'-P energy: -16.521
tors. eta vs tors. theta energy: -20.596
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 146
Temperature: 0.964286
Total energy: -330.225234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.225234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.362320 (E_RNA)
where:
Base-Base interactions energy: -235.604
where: short stacking energy: -92.901
Base-Backbone interact. energy: -0.593
local terms energy: -94.165506
where:
bonds (distance) C4'-P energy: -21.015
bonds (distance) P-C4' energy: -16.275
flat angles C4'-P-C4' energy: -23.322
flat angles P-C4'-P energy: -12.089
tors. eta vs tors. theta energy: -21.464
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: 7
=====================================
Write number: 146
Temperature: 1.028571
Total energy: -288.280043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.280043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.457047 (E_RNA)
where:
Base-Base interactions energy: -199.261
where: short stacking energy: -80.311
Base-Backbone interact. energy: -0.423
local terms energy: -88.773457
where:
bonds (distance) C4'-P energy: -20.734
bonds (distance) P-C4' energy: -21.818
flat angles C4'-P-C4' energy: -20.612
flat angles P-C4'-P energy: -10.882
tors. eta vs tors. theta energy: -14.728
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: 6
=====================================
Write number: 146
Temperature: 1.092857
Total energy: -238.116112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.116112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.018276 (E_RNA)
where:
Base-Base interactions energy: -164.390
where: short stacking energy: -61.395
Base-Backbone interact. energy: -0.134
local terms energy: -75.494457
where:
bonds (distance) C4'-P energy: -19.560
bonds (distance) P-C4' energy: -17.143
flat angles C4'-P-C4' energy: -13.104
flat angles P-C4'-P energy: -12.256
tors. eta vs tors. theta energy: -13.432
Dist. restrs. and SS energy: 1.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 146
Temperature: 1.157143
Total energy: -292.449258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.449258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.541508 (E_RNA)
where:
Base-Base interactions energy: -210.099
where: short stacking energy: -87.001
Base-Backbone interact. energy: -0.998
local terms energy: -81.444831
where:
bonds (distance) C4'-P energy: -16.963
bonds (distance) P-C4' energy: -17.976
flat angles C4'-P-C4' energy: -14.700
flat angles P-C4'-P energy: -10.433
tors. eta vs tors. theta energy: -21.373
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: 2
=====================================
Write number: 146
Temperature: 1.221429
Total energy: -269.274220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.274220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.779880 (E_RNA)
where:
Base-Base interactions energy: -198.606
where: short stacking energy: -65.306
Base-Backbone interact. energy: -0.511
local terms energy: -71.662496
where:
bonds (distance) C4'-P energy: -11.113
bonds (distance) P-C4' energy: -14.348
flat angles C4'-P-C4' energy: -18.224
flat angles P-C4'-P energy: -10.515
tors. eta vs tors. theta energy: -17.463
Dist. restrs. and SS energy: 1.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 146
Temperature: 1.285714
Total energy: -203.064554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.064554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.438587 (E_RNA)
where:
Base-Base interactions energy: -138.465
where: short stacking energy: -63.767
Base-Backbone interact. energy: 2.378
local terms energy: -71.351580
where:
bonds (distance) C4'-P energy: -14.301
bonds (distance) P-C4' energy: -17.393
flat angles C4'-P-C4' energy: -15.283
flat angles P-C4'-P energy: -15.358
tors. eta vs tors. theta energy: -9.016
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: 8, replica: 4
=====================================
Write number: 146
Temperature: 1.350000
Total energy: -217.546984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.546984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.756395 (E_RNA)
where:
Base-Base interactions energy: -135.583
where: short stacking energy: -52.329
Base-Backbone interact. energy: -0.495
local terms energy: -84.677892
where:
bonds (distance) C4'-P energy: -15.240
bonds (distance) P-C4' energy: -22.219
flat angles C4'-P-C4' energy: -20.938
flat angles P-C4'-P energy: -10.451
tors. eta vs tors. theta energy: -15.830
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: 1, replica: 1
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -323.667603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.667603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.809314 (E_RNA)
where:
Base-Base interactions energy: -219.647
where: short stacking energy: -92.487
Base-Backbone interact. energy: -0.221
local terms energy: -103.942144
where:
bonds (distance) C4'-P energy: -21.367
bonds (distance) P-C4' energy: -21.704
flat angles C4'-P-C4' energy: -20.434
flat angles P-C4'-P energy: -16.032
tors. eta vs tors. theta energy: -24.406
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: 7
=====================================
Write number: 147
Temperature: 0.964286
Total energy: -306.095375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.095375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.114269 (E_RNA)
where:
Base-Base interactions energy: -223.230
where: short stacking energy: -85.711
Base-Backbone interact. energy: -0.673
local terms energy: -82.212062
where:
bonds (distance) C4'-P energy: -19.532
bonds (distance) P-C4' energy: -14.210
flat angles C4'-P-C4' energy: -17.791
flat angles P-C4'-P energy: -13.900
tors. eta vs tors. theta energy: -16.779
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: 8
=====================================
Write number: 147
Temperature: 1.028571
Total energy: -323.864756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.864756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.949652 (E_RNA)
where:
Base-Base interactions energy: -235.210
where: short stacking energy: -87.403
Base-Backbone interact. energy: -0.202
local terms energy: -88.538255
where:
bonds (distance) C4'-P energy: -14.987
bonds (distance) P-C4' energy: -16.799
flat angles C4'-P-C4' energy: -19.655
flat angles P-C4'-P energy: -12.225
tors. eta vs tors. theta energy: -24.872
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: 3
=====================================
Write number: 147
Temperature: 1.092857
Total energy: -294.774576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.774576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.850555 (E_RNA)
where:
Base-Base interactions energy: -211.133
where: short stacking energy: -86.288
Base-Backbone interact. energy: -1.555
local terms energy: -82.162246
where:
bonds (distance) C4'-P energy: -18.419
bonds (distance) P-C4' energy: -19.731
flat angles C4'-P-C4' energy: -11.377
flat angles P-C4'-P energy: -8.218
tors. eta vs tors. theta energy: -24.418
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: 147
Temperature: 1.157143
Total energy: -220.928262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.928262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.957469 (E_RNA)
where:
Base-Base interactions energy: -158.965
where: short stacking energy: -60.637
Base-Backbone interact. energy: 1.288
local terms energy: -68.280966
where:
bonds (distance) C4'-P energy: -18.080
bonds (distance) P-C4' energy: -12.252
flat angles C4'-P-C4' energy: -20.441
flat angles P-C4'-P energy: -9.383
tors. eta vs tors. theta energy: -8.126
Dist. restrs. and SS energy: 5.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 147
Temperature: 1.221429
Total energy: -279.938724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.938724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.972558 (E_RNA)
where:
Base-Base interactions energy: -202.279
where: short stacking energy: -71.668
Base-Backbone interact. energy: 0.149
local terms energy: -78.842436
where:
bonds (distance) C4'-P energy: -16.810
bonds (distance) P-C4' energy: -20.307
flat angles C4'-P-C4' energy: -16.205
flat angles P-C4'-P energy: -9.274
tors. eta vs tors. theta energy: -16.246
Dist. restrs. and SS energy: 1.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 147
Temperature: 1.285714
Total energy: -200.568983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.568983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.607703 (E_RNA)
where:
Base-Base interactions energy: -136.123
where: short stacking energy: -56.398
Base-Backbone interact. energy: -0.517
local terms energy: -71.967536
where:
bonds (distance) C4'-P energy: -16.213
bonds (distance) P-C4' energy: -17.332
flat angles C4'-P-C4' energy: -15.054
flat angles P-C4'-P energy: -11.417
tors. eta vs tors. theta energy: -11.953
Dist. restrs. and SS energy: 8.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -222.107505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.107505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.611052 (E_RNA)
where:
Base-Base interactions energy: -155.998
where: short stacking energy: -66.451
Base-Backbone interact. energy: -0.238
local terms energy: -69.374918
where:
bonds (distance) C4'-P energy: -8.380
bonds (distance) P-C4' energy: -16.651
flat angles C4'-P-C4' energy: -19.337
flat angles P-C4'-P energy: -11.688
tors. eta vs tors. theta energy: -13.318
Dist. restrs. and SS energy: 3.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 148
Temperature: 0.900000
Total energy: -327.159526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.159526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.279309 (E_RNA)
where:
Base-Base interactions energy: -227.613
where: short stacking energy: -86.984
Base-Backbone interact. energy: -0.298
local terms energy: -99.367660
where:
bonds (distance) C4'-P energy: -17.486
bonds (distance) P-C4' energy: -22.014
flat angles C4'-P-C4' energy: -19.081
flat angles P-C4'-P energy: -15.295
tors. eta vs tors. theta energy: -25.493
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 148
Temperature: 0.964286
Total energy: -297.206950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.206950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.473920 (E_RNA)
where:
Base-Base interactions energy: -205.120
where: short stacking energy: -75.754
Base-Backbone interact. energy: -0.305
local terms energy: -92.048848
where:
bonds (distance) C4'-P energy: -17.592
bonds (distance) P-C4' energy: -21.379
flat angles C4'-P-C4' energy: -21.799
flat angles P-C4'-P energy: -16.075
tors. eta vs tors. theta energy: -15.204
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 148
Temperature: 1.028571
Total energy: -321.528070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.528070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.555066 (E_RNA)
where:
Base-Base interactions energy: -226.263
where: short stacking energy: -91.752
Base-Backbone interact. energy: -0.910
local terms energy: -94.382148
where:
bonds (distance) C4'-P energy: -18.271
bonds (distance) P-C4' energy: -17.480
flat angles C4'-P-C4' energy: -18.790
flat angles P-C4'-P energy: -14.203
tors. eta vs tors. theta energy: -25.638
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: 3
=====================================
Write number: 148
Temperature: 1.092857
Total energy: -288.127609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.127609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.429137 (E_RNA)
where:
Base-Base interactions energy: -211.456
where: short stacking energy: -86.813
Base-Backbone interact. energy: -0.776
local terms energy: -76.197554
where:
bonds (distance) C4'-P energy: -12.382
bonds (distance) P-C4' energy: -15.897
flat angles C4'-P-C4' energy: -15.851
flat angles P-C4'-P energy: -11.351
tors. eta vs tors. theta energy: -20.717
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 148
Temperature: 1.157143
Total energy: -276.000321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.000321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.215640 (E_RNA)
where:
Base-Base interactions energy: -197.557
where: short stacking energy: -72.461
Base-Backbone interact. energy: -0.324
local terms energy: -78.334656
where:
bonds (distance) C4'-P energy: -14.186
bonds (distance) P-C4' energy: -17.011
flat angles C4'-P-C4' energy: -19.427
flat angles P-C4'-P energy: -13.457
tors. eta vs tors. theta energy: -14.254
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: 6
=====================================
Write number: 148
Temperature: 1.221429
Total energy: -216.239650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.239650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.357544 (E_RNA)
where:
Base-Base interactions energy: -161.742
where: short stacking energy: -59.790
Base-Backbone interact. energy: -0.304
local terms energy: -67.312380
where:
bonds (distance) C4'-P energy: -14.639
bonds (distance) P-C4' energy: -14.110
flat angles C4'-P-C4' energy: -17.465
flat angles P-C4'-P energy: -11.643
tors. eta vs tors. theta energy: -9.454
Dist. restrs. and SS energy: 13.118 (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: 148
Temperature: 1.285714
Total energy: -211.287351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.287351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.131515 (E_RNA)
where:
Base-Base interactions energy: -146.309
where: short stacking energy: -53.115
Base-Backbone interact. energy: 5.277
local terms energy: -71.100023
where:
bonds (distance) C4'-P energy: -20.075
bonds (distance) P-C4' energy: -16.024
flat angles C4'-P-C4' energy: -13.423
flat angles P-C4'-P energy: -13.408
tors. eta vs tors. theta energy: -8.169
Dist. restrs. and SS energy: 0.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -213.545125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.545125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.096459 (E_RNA)
where:
Base-Base interactions energy: -145.978
where: short stacking energy: -54.605
Base-Backbone interact. energy: -0.451
local terms energy: -67.667416
where:
bonds (distance) C4'-P energy: -13.877
bonds (distance) P-C4' energy: -14.519
flat angles C4'-P-C4' energy: -16.055
flat angles P-C4'-P energy: -12.429
tors. eta vs tors. theta energy: -10.787
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: 1, replica: 1
=====================================
Write number: 149
Temperature: 0.900000
Total energy: -327.848007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.848007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.897627 (E_RNA)
where:
Base-Base interactions energy: -234.491
where: short stacking energy: -94.586
Base-Backbone interact. energy: 1.938
local terms energy: -95.344577
where:
bonds (distance) C4'-P energy: -18.200
bonds (distance) P-C4' energy: -15.966
flat angles C4'-P-C4' energy: -20.784
flat angles P-C4'-P energy: -15.947
tors. eta vs tors. theta energy: -24.448
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: 149
Temperature: 0.964286
Total energy: -320.398842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.398842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.561292 (E_RNA)
where:
Base-Base interactions energy: -236.248
where: short stacking energy: -89.447
Base-Backbone interact. energy: -0.849
local terms energy: -83.463858
where:
bonds (distance) C4'-P energy: -15.672
bonds (distance) P-C4' energy: -18.046
flat angles C4'-P-C4' energy: -11.566
flat angles P-C4'-P energy: -14.328
tors. eta vs tors. theta energy: -23.853
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: 7
=====================================
Write number: 149
Temperature: 1.028571
Total energy: -276.176124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.176124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.215086 (E_RNA)
where:
Base-Base interactions energy: -200.466
where: short stacking energy: -81.011
Base-Backbone interact. energy: 2.627
local terms energy: -78.375982
where:
bonds (distance) C4'-P energy: -15.014
bonds (distance) P-C4' energy: -15.434
flat angles C4'-P-C4' energy: -17.251
flat angles P-C4'-P energy: -14.884
tors. eta vs tors. theta energy: -15.793
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: 149
Temperature: 1.092857
Total energy: -296.048098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.048098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.105834 (E_RNA)
where:
Base-Base interactions energy: -216.961
where: short stacking energy: -82.363
Base-Backbone interact. energy: -0.813
local terms energy: -78.331936
where:
bonds (distance) C4'-P energy: -17.720
bonds (distance) P-C4' energy: -13.215
flat angles C4'-P-C4' energy: -15.358
flat angles P-C4'-P energy: -11.643
tors. eta vs tors. theta energy: -20.396
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: 2
=====================================
Write number: 149
Temperature: 1.157143
Total energy: -256.984729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.984729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.052811 (E_RNA)
where:
Base-Base interactions energy: -186.258
where: short stacking energy: -61.637
Base-Backbone interact. energy: 0.839
local terms energy: -71.633758
where:
bonds (distance) C4'-P energy: -18.557
bonds (distance) P-C4' energy: -16.503
flat angles C4'-P-C4' energy: -16.372
flat angles P-C4'-P energy: -8.190
tors. eta vs tors. theta energy: -12.012
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: 6
=====================================
Write number: 149
Temperature: 1.221429
Total energy: -224.891697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.891697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.304770 (E_RNA)
where:
Base-Base interactions energy: -156.638
where: short stacking energy: -54.218
Base-Backbone interact. energy: -0.195
local terms energy: -70.471292
where:
bonds (distance) C4'-P energy: -17.538
bonds (distance) P-C4' energy: -19.235
flat angles C4'-P-C4' energy: -12.478
flat angles P-C4'-P energy: -9.514
tors. eta vs tors. theta energy: -11.706
Dist. restrs. and SS energy: 2.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 149
Temperature: 1.285714
Total energy: -227.465806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.465806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.536674 (E_RNA)
where:
Base-Base interactions energy: -159.869
where: short stacking energy: -62.583
Base-Backbone interact. energy: -0.322
local terms energy: -70.346148
where:
bonds (distance) C4'-P energy: -17.413
bonds (distance) P-C4' energy: -19.345
flat angles C4'-P-C4' energy: -16.054
flat angles P-C4'-P energy: -8.636
tors. eta vs tors. theta energy: -8.898
Dist. restrs. and SS energy: 3.071 (S_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: 149
Temperature: 1.350000
Total energy: -212.024270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.024270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.885407 (E_RNA)
where:
Base-Base interactions energy: -146.630
where: short stacking energy: -55.681
Base-Backbone interact. energy: -0.034
local terms energy: -66.221478
where:
bonds (distance) C4'-P energy: -13.030
bonds (distance) P-C4' energy: -13.285
flat angles C4'-P-C4' energy: -16.161
flat angles P-C4'-P energy: -10.799
tors. eta vs tors. theta energy: -12.947
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: 1, replica: 1
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -331.290917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.290917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.361020 (E_RNA)
where:
Base-Base interactions energy: -234.102
where: short stacking energy: -94.440
Base-Backbone interact. energy: 3.986
local terms energy: -101.245262
where:
bonds (distance) C4'-P energy: -17.392
bonds (distance) P-C4' energy: -21.819
flat angles C4'-P-C4' energy: -24.253
flat angles P-C4'-P energy: -16.703
tors. eta vs tors. theta energy: -21.077
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: 8
=====================================
Write number: 150
Temperature: 0.964286
Total energy: -324.787724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.787724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.104494 (E_RNA)
where:
Base-Base interactions energy: -229.911
where: short stacking energy: -93.304
Base-Backbone interact. energy: -0.142
local terms energy: -95.051472
where:
bonds (distance) C4'-P energy: -18.169
bonds (distance) P-C4' energy: -18.617
flat angles C4'-P-C4' energy: -21.359
flat angles P-C4'-P energy: -14.111
tors. eta vs tors. theta energy: -22.796
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 150
Temperature: 1.028571
Total energy: -315.384747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.384747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.433044 (E_RNA)
where:
Base-Base interactions energy: -222.682
where: short stacking energy: -89.421
Base-Backbone interact. energy: -0.700
local terms energy: -92.050346
where:
bonds (distance) C4'-P energy: -16.241
bonds (distance) P-C4' energy: -20.945
flat angles C4'-P-C4' energy: -20.543
flat angles P-C4'-P energy: -14.430
tors. eta vs tors. theta energy: -19.891
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: 150
Temperature: 1.092857
Total energy: -272.932400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.932400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.179534 (E_RNA)
where:
Base-Base interactions energy: -190.895
where: short stacking energy: -71.409
Base-Backbone interact. energy: -0.164
local terms energy: -82.120876
where:
bonds (distance) C4'-P energy: -16.198
bonds (distance) P-C4' energy: -21.557
flat angles C4'-P-C4' energy: -14.591
flat angles P-C4'-P energy: -12.362
tors. eta vs tors. theta energy: -17.414
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 150
Temperature: 1.157143
Total energy: -264.665989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.665989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.904919 (E_RNA)
where:
Base-Base interactions energy: -196.417
where: short stacking energy: -67.615
Base-Backbone interact. energy: 0.523
local terms energy: -69.010875
where:
bonds (distance) C4'-P energy: -10.634
bonds (distance) P-C4' energy: -15.775
flat angles C4'-P-C4' energy: -14.802
flat angles P-C4'-P energy: -12.346
tors. eta vs tors. theta energy: -15.454
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: 6, replica: 6
=====================================
Write number: 150
Temperature: 1.221429
Total energy: -219.386078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.386078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.695323 (E_RNA)
where:
Base-Base interactions energy: -151.059
where: short stacking energy: -56.709
Base-Backbone interact. energy: -0.166
local terms energy: -70.470815
where:
bonds (distance) C4'-P energy: -15.754
bonds (distance) P-C4' energy: -14.631
flat angles C4'-P-C4' energy: -16.292
flat angles P-C4'-P energy: -11.171
tors. eta vs tors. theta energy: -12.623
Dist. restrs. and SS energy: 2.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 150
Temperature: 1.285714
Total energy: -226.078870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.078870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.666713 (E_RNA)
where:
Base-Base interactions energy: -162.258
where: short stacking energy: -72.747
Base-Backbone interact. energy: 5.753
local terms energy: -70.161281
where:
bonds (distance) C4'-P energy: -14.122
bonds (distance) P-C4' energy: -19.360
flat angles C4'-P-C4' energy: -17.826
flat angles P-C4'-P energy: -5.588
tors. eta vs tors. theta energy: -13.265
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -213.831104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.831104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.059930 (E_RNA)
where:
Base-Base interactions energy: -147.020
where: short stacking energy: -52.416
Base-Backbone interact. energy: -0.523
local terms energy: -67.516689
where:
bonds (distance) C4'-P energy: -13.890
bonds (distance) P-C4' energy: -15.637
flat angles C4'-P-C4' energy: -15.840
flat angles P-C4'-P energy: -11.952
tors. eta vs tors. theta energy: -10.198
Dist. restrs. and SS energy: 1.229 (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: 1
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -336.065945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.065945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.105616 (E_RNA)
where:
Base-Base interactions energy: -236.773
where: short stacking energy: -90.099
Base-Backbone interact. energy: -0.498
local terms energy: -98.833898
where:
bonds (distance) C4'-P energy: -17.990
bonds (distance) P-C4' energy: -23.977
flat angles C4'-P-C4' energy: -21.358
flat angles P-C4'-P energy: -12.401
tors. eta vs tors. theta energy: -23.108
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 151
Temperature: 0.964286
Total energy: -313.689843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.689843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.708577 (E_RNA)
where:
Base-Base interactions energy: -220.137
where: short stacking energy: -78.026
Base-Backbone interact. energy: -0.297
local terms energy: -93.274914
where:
bonds (distance) C4'-P energy: -21.202
bonds (distance) P-C4' energy: -19.207
flat angles C4'-P-C4' energy: -20.491
flat angles P-C4'-P energy: -12.818
tors. eta vs tors. theta energy: -19.558
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: 3
=====================================
Write number: 151
Temperature: 1.028571
Total energy: -317.548945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.548945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.632921 (E_RNA)
where:
Base-Base interactions energy: -223.554
where: short stacking energy: -90.456
Base-Backbone interact. energy: -0.917
local terms energy: -93.162582
where:
bonds (distance) C4'-P energy: -17.669
bonds (distance) P-C4' energy: -19.237
flat angles C4'-P-C4' energy: -19.680
flat angles P-C4'-P energy: -15.089
tors. eta vs tors. theta energy: -21.487
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 151
Temperature: 1.092857
Total energy: -279.028202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.028202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.100316 (E_RNA)
where:
Base-Base interactions energy: -194.616
where: short stacking energy: -67.824
Base-Backbone interact. energy: -1.178
local terms energy: -83.306588
where:
bonds (distance) C4'-P energy: -15.500
bonds (distance) P-C4' energy: -17.762
flat angles C4'-P-C4' energy: -21.309
flat angles P-C4'-P energy: -15.819
tors. eta vs tors. theta energy: -12.917
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 151
Temperature: 1.157143
Total energy: -269.066609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.066609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.103770 (E_RNA)
where:
Base-Base interactions energy: -202.465
where: short stacking energy: -82.304
Base-Backbone interact. energy: 2.401
local terms energy: -69.039816
where:
bonds (distance) C4'-P energy: -14.237
bonds (distance) P-C4' energy: -14.125
flat angles C4'-P-C4' energy: -11.452
flat angles P-C4'-P energy: -12.111
tors. eta vs tors. theta energy: -17.115
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: 6, replica: 4
=====================================
Write number: 151
Temperature: 1.221429
Total energy: -254.127132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.127132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.381426 (E_RNA)
where:
Base-Base interactions energy: -188.221
where: short stacking energy: -72.134
Base-Backbone interact. energy: 3.607
local terms energy: -69.767660
where:
bonds (distance) C4'-P energy: -15.331
bonds (distance) P-C4' energy: -17.809
flat angles C4'-P-C4' energy: -19.526
flat angles P-C4'-P energy: -4.555
tors. eta vs tors. theta energy: -12.546
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: 6
=====================================
Write number: 151
Temperature: 1.285714
Total energy: -209.341110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.341110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.455803 (E_RNA)
where:
Base-Base interactions energy: -135.491
where: short stacking energy: -49.211
Base-Backbone interact. energy: -0.144
local terms energy: -75.820816
where:
bonds (distance) C4'-P energy: -19.869
bonds (distance) P-C4' energy: -16.442
flat angles C4'-P-C4' energy: -14.733
flat angles P-C4'-P energy: -14.211
tors. eta vs tors. theta energy: -10.566
Dist. restrs. and SS energy: 2.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -178.342984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.342984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.582380 (E_RNA)
where:
Base-Base interactions energy: -113.235
where: short stacking energy: -54.947
Base-Backbone interact. energy: 0.195
local terms energy: -74.543056
where:
bonds (distance) C4'-P energy: -17.458
bonds (distance) P-C4' energy: -15.764
flat angles C4'-P-C4' energy: -20.668
flat angles P-C4'-P energy: -11.211
tors. eta vs tors. theta energy: -9.442
Dist. restrs. and SS energy: 9.239 (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: 1
=====================================
Write number: 152
Temperature: 0.900000
Total energy: -326.206927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.206927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.256786 (E_RNA)
where:
Base-Base interactions energy: -235.281
where: short stacking energy: -93.545
Base-Backbone interact. energy: -0.221
local terms energy: -90.754969
where:
bonds (distance) C4'-P energy: -19.622
bonds (distance) P-C4' energy: -15.882
flat angles C4'-P-C4' energy: -17.408
flat angles P-C4'-P energy: -14.818
tors. eta vs tors. theta energy: -23.026
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: 152
Temperature: 0.964286
Total energy: -325.094981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.094981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.135636 (E_RNA)
where:
Base-Base interactions energy: -239.808
where: short stacking energy: -93.387
Base-Backbone interact. energy: -0.392
local terms energy: -84.935724
where:
bonds (distance) C4'-P energy: -18.795
bonds (distance) P-C4' energy: -15.298
flat angles C4'-P-C4' energy: -11.809
flat angles P-C4'-P energy: -15.341
tors. eta vs tors. theta energy: -23.692
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: 3
=====================================
Write number: 152
Temperature: 1.028571
Total energy: -314.857718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.857718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.953992 (E_RNA)
where:
Base-Base interactions energy: -225.633
where: short stacking energy: -83.559
Base-Backbone interact. energy: -0.500
local terms energy: -88.820966
where:
bonds (distance) C4'-P energy: -18.922
bonds (distance) P-C4' energy: -19.415
flat angles C4'-P-C4' energy: -19.812
flat angles P-C4'-P energy: -15.413
tors. eta vs tors. theta energy: -15.260
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: 152
Temperature: 1.092857
Total energy: -271.874125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.874125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.374400 (E_RNA)
where:
Base-Base interactions energy: -205.426
where: short stacking energy: -76.653
Base-Backbone interact. energy: -1.218
local terms energy: -65.730488
where:
bonds (distance) C4'-P energy: -11.931
bonds (distance) P-C4' energy: -10.307
flat angles C4'-P-C4' energy: -18.503
flat angles P-C4'-P energy: -7.508
tors. eta vs tors. theta energy: -17.481
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 152
Temperature: 1.157143
Total energy: -267.974879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.974879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.283722 (E_RNA)
where:
Base-Base interactions energy: -182.315
where: short stacking energy: -73.389
Base-Backbone interact. energy: 0.766
local terms energy: -86.734594
where:
bonds (distance) C4'-P energy: -14.267
bonds (distance) P-C4' energy: -20.603
flat angles C4'-P-C4' energy: -22.615
flat angles P-C4'-P energy: -11.741
tors. eta vs tors. theta energy: -17.507
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: 7
=====================================
Write number: 152
Temperature: 1.221429
Total energy: -259.442122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.442122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.551313 (E_RNA)
where:
Base-Base interactions energy: -183.397
where: short stacking energy: -70.242
Base-Backbone interact. energy: 3.340
local terms energy: -79.495190
where:
bonds (distance) C4'-P energy: -17.191
bonds (distance) P-C4' energy: -20.468
flat angles C4'-P-C4' energy: -17.468
flat angles P-C4'-P energy: -11.820
tors. eta vs tors. theta energy: -12.548
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: 5
=====================================
Write number: 152
Temperature: 1.285714
Total energy: -211.244950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.244950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.118750 (E_RNA)
where:
Base-Base interactions energy: -141.595
where: short stacking energy: -55.823
Base-Backbone interact. energy: 0.396
local terms energy: -74.919903
where:
bonds (distance) C4'-P energy: -21.186
bonds (distance) P-C4' energy: -16.435
flat angles C4'-P-C4' energy: -16.198
flat angles P-C4'-P energy: -7.334
tors. eta vs tors. theta energy: -13.767
Dist. restrs. and SS energy: 4.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 152
Temperature: 1.350000
Total energy: -200.789112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.789112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.096285 (E_RNA)
where:
Base-Base interactions energy: -136.667
where: short stacking energy: -51.827
Base-Backbone interact. energy: -0.498
local terms energy: -64.931179
where:
bonds (distance) C4'-P energy: -9.134
bonds (distance) P-C4' energy: -16.664
flat angles C4'-P-C4' energy: -17.248
flat angles P-C4'-P energy: -11.340
tors. eta vs tors. theta energy: -10.545
Dist. restrs. and SS energy: 1.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -324.168278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.168278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.168278 (E_RNA)
where:
Base-Base interactions energy: -233.058
where: short stacking energy: -88.939
Base-Backbone interact. energy: -0.053
local terms energy: -91.057440
where:
bonds (distance) C4'-P energy: -19.458
bonds (distance) P-C4' energy: -19.718
flat angles C4'-P-C4' energy: -20.531
flat angles P-C4'-P energy: -10.554
tors. eta vs tors. theta energy: -20.797
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: 153
Temperature: 0.964286
Total energy: -330.742370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.742370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.755716 (E_RNA)
where:
Base-Base interactions energy: -236.537
where: short stacking energy: -92.432
Base-Backbone interact. energy: -0.311
local terms energy: -93.908027
where:
bonds (distance) C4'-P energy: -15.953
bonds (distance) P-C4' energy: -18.582
flat angles C4'-P-C4' energy: -17.821
flat angles P-C4'-P energy: -15.655
tors. eta vs tors. theta energy: -25.897
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: 3, replica: 3
=====================================
Write number: 153
Temperature: 1.028571
Total energy: -325.846027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.846027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.848201 (E_RNA)
where:
Base-Base interactions energy: -236.454
where: short stacking energy: -85.680
Base-Backbone interact. energy: -0.590
local terms energy: -88.804219
where:
bonds (distance) C4'-P energy: -15.157
bonds (distance) P-C4' energy: -19.847
flat angles C4'-P-C4' energy: -20.580
flat angles P-C4'-P energy: -11.192
tors. eta vs tors. theta energy: -22.029
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: 2
=====================================
Write number: 153
Temperature: 1.092857
Total energy: -272.315324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.315324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.473074 (E_RNA)
where:
Base-Base interactions energy: -200.583
where: short stacking energy: -65.592
Base-Backbone interact. energy: -0.288
local terms energy: -71.602313
where:
bonds (distance) C4'-P energy: -16.887
bonds (distance) P-C4' energy: -19.090
flat angles C4'-P-C4' energy: -17.415
flat angles P-C4'-P energy: -6.083
tors. eta vs tors. theta energy: -12.128
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 153
Temperature: 1.157143
Total energy: -269.669398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.669398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.860525 (E_RNA)
where:
Base-Base interactions energy: -189.153
where: short stacking energy: -68.619
Base-Backbone interact. energy: 1.769
local terms energy: -82.477175
where:
bonds (distance) C4'-P energy: -19.858
bonds (distance) P-C4' energy: -16.655
flat angles C4'-P-C4' energy: -16.234
flat angles P-C4'-P energy: -9.290
tors. eta vs tors. theta energy: -20.440
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: 7
=====================================
Write number: 153
Temperature: 1.221429
Total energy: -254.748762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.748762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.874443 (E_RNA)
where:
Base-Base interactions energy: -186.555
where: short stacking energy: -68.207
Base-Backbone interact. energy: -0.505
local terms energy: -67.814422
where:
bonds (distance) C4'-P energy: -12.385
bonds (distance) P-C4' energy: -17.468
flat angles C4'-P-C4' energy: -11.300
flat angles P-C4'-P energy: -13.630
tors. eta vs tors. theta energy: -13.032
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: 5
=====================================
Write number: 153
Temperature: 1.285714
Total energy: -221.983851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.983851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.932271 (E_RNA)
where:
Base-Base interactions energy: -150.437
where: short stacking energy: -63.201
Base-Backbone interact. energy: -0.446
local terms energy: -73.049627
where:
bonds (distance) C4'-P energy: -12.000
bonds (distance) P-C4' energy: -14.906
flat angles C4'-P-C4' energy: -12.482
flat angles P-C4'-P energy: -14.943
tors. eta vs tors. theta energy: -18.719
Dist. restrs. and SS energy: 1.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -209.520829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.520829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.322033 (E_RNA)
where:
Base-Base interactions energy: -140.394
where: short stacking energy: -56.347
Base-Backbone interact. energy: -0.103
local terms energy: -71.825194
where:
bonds (distance) C4'-P energy: -19.438
bonds (distance) P-C4' energy: -17.887
flat angles C4'-P-C4' energy: -15.975
flat angles P-C4'-P energy: -7.933
tors. eta vs tors. theta energy: -10.593
Dist. restrs. and SS energy: 2.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -347.215449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.215449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.679119 (E_RNA)
where:
Base-Base interactions energy: -248.660
where: short stacking energy: -107.402
Base-Backbone interact. energy: -0.757
local terms energy: -98.262060
where:
bonds (distance) C4'-P energy: -18.357
bonds (distance) P-C4' energy: -18.518
flat angles C4'-P-C4' energy: -20.091
flat angles P-C4'-P energy: -13.677
tors. eta vs tors. theta energy: -27.619
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: 2, replica: 1
=====================================
Write number: 154
Temperature: 0.964286
Total energy: -324.910138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.910138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.071101 (E_RNA)
where:
Base-Base interactions energy: -229.251
where: short stacking energy: -87.901
Base-Backbone interact. energy: -0.391
local terms energy: -95.429227
where:
bonds (distance) C4'-P energy: -16.722
bonds (distance) P-C4' energy: -23.526
flat angles C4'-P-C4' energy: -20.101
flat angles P-C4'-P energy: -11.335
tors. eta vs tors. theta energy: -23.745
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: 3, replica: 3
=====================================
Write number: 154
Temperature: 1.028571
Total energy: -311.643245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.643245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.764215 (E_RNA)
where:
Base-Base interactions energy: -222.373
where: short stacking energy: -82.509
Base-Backbone interact. energy: -0.078
local terms energy: -89.313224
where:
bonds (distance) C4'-P energy: -16.851
bonds (distance) P-C4' energy: -17.348
flat angles C4'-P-C4' energy: -18.372
flat angles P-C4'-P energy: -14.238
tors. eta vs tors. theta energy: -22.505
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: 154
Temperature: 1.092857
Total energy: -264.677217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.677217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.925073 (E_RNA)
where:
Base-Base interactions energy: -182.976
where: short stacking energy: -61.772
Base-Backbone interact. energy: -0.525
local terms energy: -81.424232
where:
bonds (distance) C4'-P energy: -15.805
bonds (distance) P-C4' energy: -19.724
flat angles C4'-P-C4' energy: -19.556
flat angles P-C4'-P energy: -11.434
tors. eta vs tors. theta energy: -14.904
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: 5, replica: 7
=====================================
Write number: 154
Temperature: 1.157143
Total energy: -273.466351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.466351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.717589 (E_RNA)
where:
Base-Base interactions energy: -207.157
where: short stacking energy: -83.329
Base-Backbone interact. energy: 1.997
local terms energy: -68.558549
where:
bonds (distance) C4'-P energy: -10.845
bonds (distance) P-C4' energy: -15.519
flat angles C4'-P-C4' energy: -17.148
flat angles P-C4'-P energy: -13.683
tors. eta vs tors. theta energy: -11.364
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: 4
=====================================
Write number: 154
Temperature: 1.221429
Total energy: -274.637826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.637826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.736415 (E_RNA)
where:
Base-Base interactions energy: -198.815
where: short stacking energy: -78.062
Base-Backbone interact. energy: 0.134
local terms energy: -76.054934
where:
bonds (distance) C4'-P energy: -14.673
bonds (distance) P-C4' energy: -21.397
flat angles C4'-P-C4' energy: -14.278
flat angles P-C4'-P energy: -9.922
tors. eta vs tors. theta energy: -15.785
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 154
Temperature: 1.285714
Total energy: -194.473568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.473568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.804158 (E_RNA)
where:
Base-Base interactions energy: -132.472
where: short stacking energy: -61.697
Base-Backbone interact. energy: 0.732
local terms energy: -68.063772
where:
bonds (distance) C4'-P energy: -15.365
bonds (distance) P-C4' energy: -17.585
flat angles C4'-P-C4' energy: -14.852
flat angles P-C4'-P energy: -9.538
tors. eta vs tors. theta energy: -10.723
Dist. restrs. and SS energy: 5.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -196.890660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.890660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.388596 (E_RNA)
where:
Base-Base interactions energy: -131.644
where: short stacking energy: -52.019
Base-Backbone interact. energy: -1.190
local terms energy: -68.554071
where:
bonds (distance) C4'-P energy: -18.635
bonds (distance) P-C4' energy: -20.747
flat angles C4'-P-C4' energy: -13.445
flat angles P-C4'-P energy: -7.501
tors. eta vs tors. theta energy: -8.225
Dist. restrs. and SS energy: 4.498 (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: 8
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -334.748403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.748403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.029509 (E_RNA)
where:
Base-Base interactions energy: -240.299
where: short stacking energy: -102.058
Base-Backbone interact. energy: -0.594
local terms energy: -94.136579
where:
bonds (distance) C4'-P energy: -11.787
bonds (distance) P-C4' energy: -20.218
flat angles C4'-P-C4' energy: -21.657
flat angles P-C4'-P energy: -15.024
tors. eta vs tors. theta energy: -25.451
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 155
Temperature: 0.964286
Total energy: -318.918956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.918956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.027635 (E_RNA)
where:
Base-Base interactions energy: -233.188
where: short stacking energy: -97.452
Base-Backbone interact. energy: -1.282
local terms energy: -84.558041
where:
bonds (distance) C4'-P energy: -8.435
bonds (distance) P-C4' energy: -18.228
flat angles C4'-P-C4' energy: -19.899
flat angles P-C4'-P energy: -13.188
tors. eta vs tors. theta energy: -24.809
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: 3
=====================================
Write number: 155
Temperature: 1.028571
Total energy: -311.231239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.231239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.339759 (E_RNA)
where:
Base-Base interactions energy: -218.754
where: short stacking energy: -86.225
Base-Backbone interact. energy: -0.206
local terms energy: -92.379409
where:
bonds (distance) C4'-P energy: -18.303
bonds (distance) P-C4' energy: -20.531
flat angles C4'-P-C4' energy: -19.542
flat angles P-C4'-P energy: -12.714
tors. eta vs tors. theta energy: -21.289
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 155
Temperature: 1.092857
Total energy: -290.698730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.698730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.937765 (E_RNA)
where:
Base-Base interactions energy: -212.430
where: short stacking energy: -86.756
Base-Backbone interact. energy: -0.721
local terms energy: -77.786757
where:
bonds (distance) C4'-P energy: -15.244
bonds (distance) P-C4' energy: -19.079
flat angles C4'-P-C4' energy: -14.792
flat angles P-C4'-P energy: -11.295
tors. eta vs tors. theta energy: -17.377
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: 2
=====================================
Write number: 155
Temperature: 1.157143
Total energy: -243.970785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.970785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.195674 (E_RNA)
where:
Base-Base interactions energy: -177.403
where: short stacking energy: -63.059
Base-Backbone interact. energy: -1.966
local terms energy: -67.826535
where:
bonds (distance) C4'-P energy: -14.284
bonds (distance) P-C4' energy: -20.589
flat angles C4'-P-C4' energy: -12.652
flat angles P-C4'-P energy: -11.437
tors. eta vs tors. theta energy: -8.864
Dist. restrs. and SS energy: 3.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 155
Temperature: 1.221429
Total energy: -275.301220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.301220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.372003 (E_RNA)
where:
Base-Base interactions energy: -193.139
where: short stacking energy: -78.291
Base-Backbone interact. energy: 1.125
local terms energy: -83.358124
where:
bonds (distance) C4'-P energy: -15.486
bonds (distance) P-C4' energy: -15.703
flat angles C4'-P-C4' energy: -20.383
flat angles P-C4'-P energy: -14.062
tors. eta vs tors. theta energy: -17.725
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: 5
=====================================
Write number: 155
Temperature: 1.285714
Total energy: -202.507344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.507344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.909010 (E_RNA)
where:
Base-Base interactions energy: -140.109
where: short stacking energy: -58.123
Base-Backbone interact. energy: -0.654
local terms energy: -68.145071
where:
bonds (distance) C4'-P energy: -13.151
bonds (distance) P-C4' energy: -22.651
flat angles C4'-P-C4' energy: -10.616
flat angles P-C4'-P energy: -12.360
tors. eta vs tors. theta energy: -9.368
Dist. restrs. and SS energy: 6.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -193.685258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.685258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.891874 (E_RNA)
where:
Base-Base interactions energy: -133.192
where: short stacking energy: -53.599
Base-Backbone interact. energy: -1.092
local terms energy: -65.607212
where:
bonds (distance) C4'-P energy: -17.007
bonds (distance) P-C4' energy: -16.142
flat angles C4'-P-C4' energy: -13.198
flat angles P-C4'-P energy: -9.284
tors. eta vs tors. theta energy: -9.976
Dist. restrs. and SS energy: 6.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -348.212093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.212093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.236877 (E_RNA)
where:
Base-Base interactions energy: -251.699
where: short stacking energy: -103.770
Base-Backbone interact. energy: -0.749
local terms energy: -95.788603
where:
bonds (distance) C4'-P energy: -16.966
bonds (distance) P-C4' energy: -19.252
flat angles C4'-P-C4' energy: -18.513
flat angles P-C4'-P energy: -15.363
tors. eta vs tors. theta energy: -25.696
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: 1
=====================================
Write number: 156
Temperature: 0.964286
Total energy: -329.947692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.947692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.962947 (E_RNA)
where:
Base-Base interactions energy: -229.955
where: short stacking energy: -89.955
Base-Backbone interact. energy: -1.366
local terms energy: -98.642454
where:
bonds (distance) C4'-P energy: -22.341
bonds (distance) P-C4' energy: -17.952
flat angles C4'-P-C4' energy: -21.450
flat angles P-C4'-P energy: -11.726
tors. eta vs tors. theta energy: -25.174
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: 3
=====================================
Write number: 156
Temperature: 1.028571
Total energy: -305.225865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.225865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.330406 (E_RNA)
where:
Base-Base interactions energy: -218.039
where: short stacking energy: -89.227
Base-Backbone interact. energy: -0.448
local terms energy: -86.843531
where:
bonds (distance) C4'-P energy: -15.801
bonds (distance) P-C4' energy: -18.719
flat angles C4'-P-C4' energy: -19.712
flat angles P-C4'-P energy: -11.312
tors. eta vs tors. theta energy: -21.300
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: 7
=====================================
Write number: 156
Temperature: 1.092857
Total energy: -284.614221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.614221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.829853 (E_RNA)
where:
Base-Base interactions energy: -205.728
where: short stacking energy: -74.507
Base-Backbone interact. energy: -0.137
local terms energy: -78.964111
where:
bonds (distance) C4'-P energy: -18.026
bonds (distance) P-C4' energy: -23.247
flat angles C4'-P-C4' energy: -16.163
flat angles P-C4'-P energy: -4.406
tors. eta vs tors. theta energy: -17.122
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: 4
=====================================
Write number: 156
Temperature: 1.157143
Total energy: -287.944624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.944624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.303428 (E_RNA)
where:
Base-Base interactions energy: -202.796
where: short stacking energy: -85.308
Base-Backbone interact. energy: 1.319
local terms energy: -86.826834
where:
bonds (distance) C4'-P energy: -17.087
bonds (distance) P-C4' energy: -17.302
flat angles C4'-P-C4' energy: -18.585
flat angles P-C4'-P energy: -13.563
tors. eta vs tors. theta energy: -20.290
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: 6, replica: 2
=====================================
Write number: 156
Temperature: 1.221429
Total energy: -235.387303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.387303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.254255 (E_RNA)
where:
Base-Base interactions energy: -165.210
where: short stacking energy: -65.938
Base-Backbone interact. energy: -0.022
local terms energy: -73.022731
where:
bonds (distance) C4'-P energy: -12.912
bonds (distance) P-C4' energy: -19.859
flat angles C4'-P-C4' energy: -18.064
flat angles P-C4'-P energy: -8.527
tors. eta vs tors. theta energy: -13.660
Dist. restrs. and SS energy: 2.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 156
Temperature: 1.285714
Total energy: -211.405571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.405571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.417896 (E_RNA)
where:
Base-Base interactions energy: -148.576
where: short stacking energy: -55.194
Base-Backbone interact. energy: 0.684
local terms energy: -70.526251
where:
bonds (distance) C4'-P energy: -21.791
bonds (distance) P-C4' energy: -16.351
flat angles C4'-P-C4' energy: -12.054
flat angles P-C4'-P energy: -11.797
tors. eta vs tors. theta energy: -8.532
Dist. restrs. and SS energy: 7.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -188.928361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.928361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.332578 (E_RNA)
where:
Base-Base interactions energy: -129.586
where: short stacking energy: -58.749
Base-Backbone interact. energy: 1.717
local terms energy: -69.462859
where:
bonds (distance) C4'-P energy: -13.552
bonds (distance) P-C4' energy: -19.932
flat angles C4'-P-C4' energy: -17.546
flat angles P-C4'-P energy: -3.551
tors. eta vs tors. theta energy: -14.882
Dist. restrs. and SS energy: 8.404 (S_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: -341.028226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.028226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.401912 (E_RNA)
where:
Base-Base interactions energy: -247.226
where: short stacking energy: -99.707
Base-Backbone interact. energy: 0.176
local terms energy: -94.351825
where:
bonds (distance) C4'-P energy: -18.340
bonds (distance) P-C4' energy: -22.186
flat angles C4'-P-C4' energy: -18.795
flat angles P-C4'-P energy: -12.225
tors. eta vs tors. theta energy: -22.805
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: 2, replica: 1
=====================================
Write number: 157
Temperature: 0.964286
Total energy: -333.536174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.536174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.636171 (E_RNA)
where:
Base-Base interactions energy: -232.140
where: short stacking energy: -97.214
Base-Backbone interact. energy: 0.288
local terms energy: -101.784856
where:
bonds (distance) C4'-P energy: -20.908
bonds (distance) P-C4' energy: -21.255
flat angles C4'-P-C4' energy: -20.164
flat angles P-C4'-P energy: -15.639
tors. eta vs tors. theta energy: -23.820
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: 157
Temperature: 1.028571
Total energy: -298.396997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.396997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.579671 (E_RNA)
where:
Base-Base interactions energy: -219.289
where: short stacking energy: -79.376
Base-Backbone interact. energy: -0.653
local terms energy: -78.637033
where:
bonds (distance) C4'-P energy: -10.855
bonds (distance) P-C4' energy: -17.640
flat angles C4'-P-C4' energy: -20.052
flat angles P-C4'-P energy: -13.540
tors. eta vs tors. theta energy: -16.549
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: 157
Temperature: 1.092857
Total energy: -288.301813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.301813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.570806 (E_RNA)
where:
Base-Base interactions energy: -201.590
where: short stacking energy: -77.972
Base-Backbone interact. energy: 0.079
local terms energy: -87.059965
where:
bonds (distance) C4'-P energy: -17.621
bonds (distance) P-C4' energy: -12.837
flat angles C4'-P-C4' energy: -21.445
flat angles P-C4'-P energy: -11.250
tors. eta vs tors. theta energy: -23.908
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 157
Temperature: 1.157143
Total energy: -286.590347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.590347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.803053 (E_RNA)
where:
Base-Base interactions energy: -204.420
where: short stacking energy: -72.800
Base-Backbone interact. energy: 0.666
local terms energy: -83.048743
where:
bonds (distance) C4'-P energy: -15.397
bonds (distance) P-C4' energy: -14.704
flat angles C4'-P-C4' energy: -21.618
flat angles P-C4'-P energy: -15.268
tors. eta vs tors. theta energy: -16.061
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 157
Temperature: 1.221429
Total energy: -220.627230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.627230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.329480 (E_RNA)
where:
Base-Base interactions energy: -152.064
where: short stacking energy: -55.683
Base-Backbone interact. energy: -1.576
local terms energy: -67.689934
where:
bonds (distance) C4'-P energy: -19.347
bonds (distance) P-C4' energy: -16.220
flat angles C4'-P-C4' energy: -11.555
flat angles P-C4'-P energy: -11.299
tors. eta vs tors. theta energy: -9.269
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 157
Temperature: 1.285714
Total energy: -203.014001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.014001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.327094 (E_RNA)
where:
Base-Base interactions energy: -151.421
where: short stacking energy: -56.840
Base-Backbone interact. energy: -0.621
local terms energy: -53.284743
where:
bonds (distance) C4'-P energy: -8.165
bonds (distance) P-C4' energy: -18.816
flat angles C4'-P-C4' energy: -5.986
flat angles P-C4'-P energy: -7.652
tors. eta vs tors. theta energy: -12.665
Dist. restrs. and SS energy: 2.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -193.870510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.870510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.233193 (E_RNA)
where:
Base-Base interactions energy: -124.792
where: short stacking energy: -62.432
Base-Backbone interact. energy: -0.099
local terms energy: -82.342875
where:
bonds (distance) C4'-P energy: -16.583
bonds (distance) P-C4' energy: -19.033
flat angles C4'-P-C4' energy: -18.714
flat angles P-C4'-P energy: -9.453
tors. eta vs tors. theta energy: -18.560
Dist. restrs. and SS energy: 13.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -339.190485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.190485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.294863 (E_RNA)
where:
Base-Base interactions energy: -240.698
where: short stacking energy: -96.902
Base-Backbone interact. energy: -0.225
local terms energy: -98.371369
where:
bonds (distance) C4'-P energy: -17.390
bonds (distance) P-C4' energy: -23.871
flat angles C4'-P-C4' energy: -19.342
flat angles P-C4'-P energy: -12.985
tors. eta vs tors. theta energy: -24.784
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 158
Temperature: 0.964286
Total energy: -329.410220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.410220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.459601 (E_RNA)
where:
Base-Base interactions energy: -233.670
where: short stacking energy: -93.355
Base-Backbone interact. energy: -0.968
local terms energy: -94.820660
where:
bonds (distance) C4'-P energy: -20.639
bonds (distance) P-C4' energy: -20.667
flat angles C4'-P-C4' energy: -18.341
flat angles P-C4'-P energy: -14.254
tors. eta vs tors. theta energy: -20.920
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: 3
=====================================
Write number: 158
Temperature: 1.028571
Total energy: -307.760265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.760265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.765772 (E_RNA)
where:
Base-Base interactions energy: -213.098
where: short stacking energy: -76.316
Base-Backbone interact. energy: -0.611
local terms energy: -94.056272
where:
bonds (distance) C4'-P energy: -16.640
bonds (distance) P-C4' energy: -22.126
flat angles C4'-P-C4' energy: -19.157
flat angles P-C4'-P energy: -17.264
tors. eta vs tors. theta energy: -18.870
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: 4
=====================================
Write number: 158
Temperature: 1.092857
Total energy: -296.595680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.595680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.713790 (E_RNA)
where:
Base-Base interactions energy: -206.641
where: short stacking energy: -85.696
Base-Backbone interact. energy: 1.033
local terms energy: -91.106052
where:
bonds (distance) C4'-P energy: -20.899
bonds (distance) P-C4' energy: -20.720
flat angles C4'-P-C4' energy: -19.293
flat angles P-C4'-P energy: -10.696
tors. eta vs tors. theta energy: -19.499
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: 7
=====================================
Write number: 158
Temperature: 1.157143
Total energy: -281.964397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.964397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.131424 (E_RNA)
where:
Base-Base interactions energy: -202.902
where: short stacking energy: -78.810
Base-Backbone interact. energy: -0.696
local terms energy: -78.534184
where:
bonds (distance) C4'-P energy: -15.940
bonds (distance) P-C4' energy: -12.388
flat angles C4'-P-C4' energy: -18.551
flat angles P-C4'-P energy: -13.762
tors. eta vs tors. theta energy: -17.892
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 158
Temperature: 1.221429
Total energy: -241.663478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.663478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.832358 (E_RNA)
where:
Base-Base interactions energy: -160.816
where: short stacking energy: -54.762
Base-Backbone interact. energy: -0.582
local terms energy: -81.434097
where:
bonds (distance) C4'-P energy: -15.273
bonds (distance) P-C4' energy: -20.440
flat angles C4'-P-C4' energy: -17.014
flat angles P-C4'-P energy: -12.926
tors. eta vs tors. theta energy: -15.781
Dist. restrs. and SS energy: 1.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 158
Temperature: 1.285714
Total energy: -192.039385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.039385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.424417 (E_RNA)
where:
Base-Base interactions energy: -132.111
where: short stacking energy: -56.601
Base-Backbone interact. energy: 1.201
local terms energy: -65.514024
where:
bonds (distance) C4'-P energy: -12.290
bonds (distance) P-C4' energy: -12.545
flat angles C4'-P-C4' energy: -12.761
flat angles P-C4'-P energy: -12.176
tors. eta vs tors. theta energy: -15.742
Dist. restrs. and SS energy: 4.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 158
Temperature: 1.350000
Total energy: -190.284329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.284329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.445124 (E_RNA)
where:
Base-Base interactions energy: -129.950
where: short stacking energy: -41.806
Base-Backbone interact. energy: -1.162
local terms energy: -64.333647
where:
bonds (distance) C4'-P energy: -16.409
bonds (distance) P-C4' energy: -19.182
flat angles C4'-P-C4' energy: -12.359
flat angles P-C4'-P energy: -11.878
tors. eta vs tors. theta energy: -4.506
Dist. restrs. and SS energy: 5.161 (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: 8
=====================================
Write number: 159
Temperature: 0.900000
Total energy: -345.332258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.332258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.411652 (E_RNA)
where:
Base-Base interactions energy: -246.266
where: short stacking energy: -98.767
Base-Backbone interact. energy: -0.346
local terms energy: -98.799014
where:
bonds (distance) C4'-P energy: -17.612
bonds (distance) P-C4' energy: -21.404
flat angles C4'-P-C4' energy: -20.167
flat angles P-C4'-P energy: -14.920
tors. eta vs tors. theta energy: -24.696
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: 1
=====================================
Write number: 159
Temperature: 0.964286
Total energy: -328.934045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.934045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.966438 (E_RNA)
where:
Base-Base interactions energy: -234.018
where: short stacking energy: -95.396
Base-Backbone interact. energy: -1.182
local terms energy: -93.765723
where:
bonds (distance) C4'-P energy: -17.590
bonds (distance) P-C4' energy: -17.935
flat angles C4'-P-C4' energy: -22.405
flat angles P-C4'-P energy: -11.190
tors. eta vs tors. theta energy: -24.646
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: 3
=====================================
Write number: 159
Temperature: 1.028571
Total energy: -306.001188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.001188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.003395 (E_RNA)
where:
Base-Base interactions energy: -216.290
where: short stacking energy: -85.923
Base-Backbone interact. energy: -0.473
local terms energy: -89.239835
where:
bonds (distance) C4'-P energy: -13.956
bonds (distance) P-C4' energy: -21.753
flat angles C4'-P-C4' energy: -21.541
flat angles P-C4'-P energy: -12.839
tors. eta vs tors. theta energy: -19.151
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: 7
=====================================
Write number: 159
Temperature: 1.092857
Total energy: -307.730382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.730382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.745419 (E_RNA)
where:
Base-Base interactions energy: -218.487
where: short stacking energy: -80.209
Base-Backbone interact. energy: -0.053
local terms energy: -89.206322
where:
bonds (distance) C4'-P energy: -19.220
bonds (distance) P-C4' energy: -15.893
flat angles C4'-P-C4' energy: -18.541
flat angles P-C4'-P energy: -13.527
tors. eta vs tors. theta energy: -22.025
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: 5, replica: 4
=====================================
Write number: 159
Temperature: 1.157143
Total energy: -287.918936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.918936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.073827 (E_RNA)
where:
Base-Base interactions energy: -205.290
where: short stacking energy: -83.928
Base-Backbone interact. energy: 1.248
local terms energy: -84.031354
where:
bonds (distance) C4'-P energy: -19.119
bonds (distance) P-C4' energy: -15.838
flat angles C4'-P-C4' energy: -17.793
flat angles P-C4'-P energy: -11.240
tors. eta vs tors. theta energy: -20.040
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: 5
=====================================
Write number: 159
Temperature: 1.221429
Total energy: -196.892530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.892530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.306040 (E_RNA)
where:
Base-Base interactions energy: -136.971
where: short stacking energy: -62.676
Base-Backbone interact. energy: -0.575
local terms energy: -67.760518
where:
bonds (distance) C4'-P energy: -17.120
bonds (distance) P-C4' energy: -15.327
flat angles C4'-P-C4' energy: -15.095
flat angles P-C4'-P energy: -8.311
tors. eta vs tors. theta energy: -11.908
Dist. restrs. and SS energy: 8.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 159
Temperature: 1.285714
Total energy: -234.102405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.102405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.400460 (E_RNA)
where:
Base-Base interactions energy: -171.477
where: short stacking energy: -60.984
Base-Backbone interact. energy: 1.392
local terms energy: -64.316369
where:
bonds (distance) C4'-P energy: -16.950
bonds (distance) P-C4' energy: -16.061
flat angles C4'-P-C4' energy: -19.448
flat angles P-C4'-P energy: 1.986
tors. eta vs tors. theta energy: -13.842
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: 8, replica: 6
=====================================
Write number: 159
Temperature: 1.350000
Total energy: -216.510192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.510192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.676444 (E_RNA)
where:
Base-Base interactions energy: -161.992
where: short stacking energy: -54.523
Base-Backbone interact. energy: -1.106
local terms energy: -53.577814
where:
bonds (distance) C4'-P energy: -12.509
bonds (distance) P-C4' energy: -16.367
flat angles C4'-P-C4' energy: -12.396
flat angles P-C4'-P energy: -7.210
tors. eta vs tors. theta energy: -5.095
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: 1, replica: 8
=====================================
Write number: 160
Temperature: 0.900000
Total energy: -348.287355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.287355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.397639 (E_RNA)
where:
Base-Base interactions energy: -249.300
where: short stacking energy: -101.515
Base-Backbone interact. energy: -0.302
local terms energy: -98.795489
where:
bonds (distance) C4'-P energy: -20.048
bonds (distance) P-C4' energy: -19.413
flat angles C4'-P-C4' energy: -21.210
flat angles P-C4'-P energy: -13.200
tors. eta vs tors. theta energy: -24.925
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: 1
=====================================
Write number: 160
Temperature: 0.964286
Total energy: -322.039534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.039534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.081290 (E_RNA)
where:
Base-Base interactions energy: -232.287
where: short stacking energy: -92.601
Base-Backbone interact. energy: -0.357
local terms energy: -89.437223
where:
bonds (distance) C4'-P energy: -19.264
bonds (distance) P-C4' energy: -18.049
flat angles C4'-P-C4' energy: -16.997
flat angles P-C4'-P energy: -13.697
tors. eta vs tors. theta energy: -21.431
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 160
Temperature: 1.028571
Total energy: -304.138774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.138774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.261393 (E_RNA)
where:
Base-Base interactions energy: -219.549
where: short stacking energy: -83.428
Base-Backbone interact. energy: -0.367
local terms energy: -84.345005
where:
bonds (distance) C4'-P energy: -11.738
bonds (distance) P-C4' energy: -19.505
flat angles C4'-P-C4' energy: -17.616
flat angles P-C4'-P energy: -16.107
tors. eta vs tors. theta energy: -19.378
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: 160
Temperature: 1.092857
Total energy: -316.862889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.862889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.979980 (E_RNA)
where:
Base-Base interactions energy: -219.206
where: short stacking energy: -86.092
Base-Backbone interact. energy: -0.673
local terms energy: -97.100984
where:
bonds (distance) C4'-P energy: -18.386
bonds (distance) P-C4' energy: -17.101
flat angles C4'-P-C4' energy: -22.125
flat angles P-C4'-P energy: -15.094
tors. eta vs tors. theta energy: -24.395
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: 160
Temperature: 1.157143
Total energy: -275.829396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.829396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.866444 (E_RNA)
where:
Base-Base interactions energy: -194.132
where: short stacking energy: -86.848
Base-Backbone interact. energy: 1.257
local terms energy: -82.992029
where:
bonds (distance) C4'-P energy: -16.823
bonds (distance) P-C4' energy: -16.596
flat angles C4'-P-C4' energy: -20.667
flat angles P-C4'-P energy: -11.400
tors. eta vs tors. theta energy: -17.506
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: 6, replica: 5
=====================================
Write number: 160
Temperature: 1.221429
Total energy: -231.494583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.494583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.935916 (E_RNA)
where:
Base-Base interactions energy: -156.203
where: short stacking energy: -65.080
Base-Backbone interact. energy: -1.296
local terms energy: -79.437503
where:
bonds (distance) C4'-P energy: -19.617
bonds (distance) P-C4' energy: -18.797
flat angles C4'-P-C4' energy: -17.801
flat angles P-C4'-P energy: -4.843
tors. eta vs tors. theta energy: -18.381
Dist. restrs. and SS energy: 5.441 (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: 2
=====================================
Write number: 160
Temperature: 1.285714
Total energy: -234.936020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.936020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.953211 (E_RNA)
where:
Base-Base interactions energy: -165.479
where: short stacking energy: -62.517
Base-Backbone interact. energy: -0.850
local terms energy: -75.624075
where:
bonds (distance) C4'-P energy: -14.624
bonds (distance) P-C4' energy: -17.581
flat angles C4'-P-C4' energy: -13.329
flat angles P-C4'-P energy: -15.056
tors. eta vs tors. theta energy: -15.035
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: 6
=====================================
Write number: 160
Temperature: 1.350000
Total energy: -202.847394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.847394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.566542 (E_RNA)
where:
Base-Base interactions energy: -137.694
where: short stacking energy: -54.039
Base-Backbone interact. energy: -0.561
local terms energy: -66.311166
where:
bonds (distance) C4'-P energy: -13.666
bonds (distance) P-C4' energy: -21.032
flat angles C4'-P-C4' energy: -9.960
flat angles P-C4'-P energy: -11.773
tors. eta vs tors. theta energy: -9.880
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: 1, replica: 8
=====================================
Write number: 161
Temperature: 0.900000
Total energy: -346.027845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.027845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.081575 (E_RNA)
where:
Base-Base interactions energy: -251.949
where: short stacking energy: -104.148
Base-Backbone interact. energy: -0.349
local terms energy: -93.783162
where:
bonds (distance) C4'-P energy: -17.828
bonds (distance) P-C4' energy: -16.185
flat angles C4'-P-C4' energy: -18.418
flat angles P-C4'-P energy: -14.136
tors. eta vs tors. theta energy: -27.216
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 161
Temperature: 0.964286
Total energy: -307.828886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.828886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.000903 (E_RNA)
where:
Base-Base interactions energy: -216.812
where: short stacking energy: -83.560
Base-Backbone interact. energy: 0.142
local terms energy: -91.331270
where:
bonds (distance) C4'-P energy: -15.530
bonds (distance) P-C4' energy: -20.934
flat angles C4'-P-C4' energy: -20.990
flat angles P-C4'-P energy: -13.602
tors. eta vs tors. theta energy: -20.276
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 161
Temperature: 1.028571
Total energy: -321.601674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.601674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.616215 (E_RNA)
where:
Base-Base interactions energy: -226.234
where: short stacking energy: -85.999
Base-Backbone interact. energy: 0.541
local terms energy: -95.923143
where:
bonds (distance) C4'-P energy: -18.122
bonds (distance) P-C4' energy: -20.097
flat angles C4'-P-C4' energy: -19.011
flat angles P-C4'-P energy: -14.697
tors. eta vs tors. theta energy: -23.995
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 161
Temperature: 1.092857
Total energy: -316.632135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.632135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.632771 (E_RNA)
where:
Base-Base interactions energy: -229.628
where: short stacking energy: -92.066
Base-Backbone interact. energy: -0.171
local terms energy: -86.833584
where:
bonds (distance) C4'-P energy: -17.430
bonds (distance) P-C4' energy: -18.719
flat angles C4'-P-C4' energy: -19.137
flat angles P-C4'-P energy: -8.851
tors. eta vs tors. theta energy: -22.697
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: 161
Temperature: 1.157143
Total energy: -267.862253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.862253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.942125 (E_RNA)
where:
Base-Base interactions energy: -196.393
where: short stacking energy: -68.273
Base-Backbone interact. energy: 2.093
local terms energy: -73.641995
where:
bonds (distance) C4'-P energy: -16.467
bonds (distance) P-C4' energy: -20.397
flat angles C4'-P-C4' energy: -14.210
flat angles P-C4'-P energy: -11.060
tors. eta vs tors. theta energy: -11.509
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: 161
Temperature: 1.221429
Total energy: -253.219968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.219968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.306851 (E_RNA)
where:
Base-Base interactions energy: -176.675
where: short stacking energy: -69.011
Base-Backbone interact. energy: -0.876
local terms energy: -75.756333
where:
bonds (distance) C4'-P energy: -18.060
bonds (distance) P-C4' energy: -20.302
flat angles C4'-P-C4' energy: -9.700
flat angles P-C4'-P energy: -13.863
tors. eta vs tors. theta energy: -13.832
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 161
Temperature: 1.285714
Total energy: -250.008438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.008438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.412842 (E_RNA)
where:
Base-Base interactions energy: -170.067
where: short stacking energy: -53.871
Base-Backbone interact. energy: -0.214
local terms energy: -81.131878
where:
bonds (distance) C4'-P energy: -18.196
bonds (distance) P-C4' energy: -22.949
flat angles C4'-P-C4' energy: -15.801
flat angles P-C4'-P energy: -8.030
tors. eta vs tors. theta energy: -16.156
Dist. restrs. and SS energy: 1.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 161
Temperature: 1.350000
Total energy: -194.556313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.556313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.306767 (E_RNA)
where:
Base-Base interactions energy: -130.197
where: short stacking energy: -41.044
Base-Backbone interact. energy: -0.170
local terms energy: -65.939437
where:
bonds (distance) C4'-P energy: -17.658
bonds (distance) P-C4' energy: -17.674
flat angles C4'-P-C4' energy: -16.822
flat angles P-C4'-P energy: -7.851
tors. eta vs tors. theta energy: -5.935
Dist. restrs. and SS energy: 1.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -313.617251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.617251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.668384 (E_RNA)
where:
Base-Base interactions energy: -216.967
where: short stacking energy: -83.086
Base-Backbone interact. energy: 1.428
local terms energy: -98.129029
where:
bonds (distance) C4'-P energy: -18.109
bonds (distance) P-C4' energy: -21.586
flat angles C4'-P-C4' energy: -22.355
flat angles P-C4'-P energy: -15.301
tors. eta vs tors. theta energy: -20.778
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: 162
Temperature: 0.964286
Total energy: -333.207292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.207292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.333424 (E_RNA)
where:
Base-Base interactions energy: -235.792
where: short stacking energy: -95.453
Base-Backbone interact. energy: 0.959
local terms energy: -98.500341
where:
bonds (distance) C4'-P energy: -20.821
bonds (distance) P-C4' energy: -16.543
flat angles C4'-P-C4' energy: -23.685
flat angles P-C4'-P energy: -12.471
tors. eta vs tors. theta energy: -24.980
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: 1
=====================================
Write number: 162
Temperature: 1.028571
Total energy: -319.465670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.465670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.517233 (E_RNA)
where:
Base-Base interactions energy: -224.850
where: short stacking energy: -89.321
Base-Backbone interact. energy: -0.527
local terms energy: -94.140169
where:
bonds (distance) C4'-P energy: -18.056
bonds (distance) P-C4' energy: -17.154
flat angles C4'-P-C4' energy: -18.417
flat angles P-C4'-P energy: -13.306
tors. eta vs tors. theta energy: -27.207
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: 3
=====================================
Write number: 162
Temperature: 1.092857
Total energy: -316.817213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.817213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.882743 (E_RNA)
where:
Base-Base interactions energy: -226.538
where: short stacking energy: -91.771
Base-Backbone interact. energy: -0.361
local terms energy: -89.984112
where:
bonds (distance) C4'-P energy: -16.070
bonds (distance) P-C4' energy: -18.030
flat angles C4'-P-C4' energy: -18.634
flat angles P-C4'-P energy: -13.632
tors. eta vs tors. theta energy: -23.619
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: 162
Temperature: 1.157143
Total energy: -267.589339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.589339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.656183 (E_RNA)
where:
Base-Base interactions energy: -185.339
where: short stacking energy: -66.343
Base-Backbone interact. energy: 1.766
local terms energy: -84.083032
where:
bonds (distance) C4'-P energy: -19.107
bonds (distance) P-C4' energy: -18.726
flat angles C4'-P-C4' energy: -18.769
flat angles P-C4'-P energy: -11.916
tors. eta vs tors. theta energy: -15.565
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 162
Temperature: 1.221429
Total energy: -227.786016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.786016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.712240 (E_RNA)
where:
Base-Base interactions energy: -162.604
where: short stacking energy: -58.174
Base-Backbone interact. energy: -1.357
local terms energy: -71.751174
where:
bonds (distance) C4'-P energy: -14.938
bonds (distance) P-C4' energy: -21.141
flat angles C4'-P-C4' energy: -18.018
flat angles P-C4'-P energy: -8.389
tors. eta vs tors. theta energy: -9.264
Dist. restrs. and SS energy: 7.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 162
Temperature: 1.285714
Total energy: -237.925440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.925440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.582502 (E_RNA)
where:
Base-Base interactions energy: -161.089
where: short stacking energy: -65.630
Base-Backbone interact. energy: -0.331
local terms energy: -78.163146
where:
bonds (distance) C4'-P energy: -21.142
bonds (distance) P-C4' energy: -17.874
flat angles C4'-P-C4' energy: -16.326
flat angles P-C4'-P energy: -6.906
tors. eta vs tors. theta energy: -15.914
Dist. restrs. and SS energy: 1.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 162
Temperature: 1.350000
Total energy: -192.166724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.166724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.758914 (E_RNA)
where:
Base-Base interactions energy: -137.873
where: short stacking energy: -49.392
Base-Backbone interact. energy: -0.705
local terms energy: -56.180687
where:
bonds (distance) C4'-P energy: -14.379
bonds (distance) P-C4' energy: -16.508
flat angles C4'-P-C4' energy: -14.681
flat angles P-C4'-P energy: -8.842
tors. eta vs tors. theta energy: -1.770
Dist. restrs. and SS energy: 2.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -315.027589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.027589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.248194 (E_RNA)
where:
Base-Base interactions energy: -230.270
where: short stacking energy: -85.364
Base-Backbone interact. energy: -0.135
local terms energy: -84.843672
where:
bonds (distance) C4'-P energy: -15.923
bonds (distance) P-C4' energy: -15.874
flat angles C4'-P-C4' energy: -21.616
flat angles P-C4'-P energy: -12.670
tors. eta vs tors. theta energy: -18.759
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: 2, replica: 8
=====================================
Write number: 163
Temperature: 0.964286
Total energy: -340.067087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.067087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.083903 (E_RNA)
where:
Base-Base interactions energy: -246.151
where: short stacking energy: -97.598
Base-Backbone interact. energy: -0.460
local terms energy: -93.473015
where:
bonds (distance) C4'-P energy: -18.254
bonds (distance) P-C4' energy: -18.330
flat angles C4'-P-C4' energy: -19.817
flat angles P-C4'-P energy: -12.180
tors. eta vs tors. theta energy: -24.892
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: 1
=====================================
Write number: 163
Temperature: 1.028571
Total energy: -310.932477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.932477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.945093 (E_RNA)
where:
Base-Base interactions energy: -222.446
where: short stacking energy: -85.727
Base-Backbone interact. energy: -0.694
local terms energy: -87.805376
where:
bonds (distance) C4'-P energy: -16.019
bonds (distance) P-C4' energy: -17.126
flat angles C4'-P-C4' energy: -18.776
flat angles P-C4'-P energy: -13.031
tors. eta vs tors. theta energy: -22.854
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: 3
=====================================
Write number: 163
Temperature: 1.092857
Total energy: -317.693918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.693918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.791060 (E_RNA)
where:
Base-Base interactions energy: -223.760
where: short stacking energy: -86.271
Base-Backbone interact. energy: -0.416
local terms energy: -93.615031
where:
bonds (distance) C4'-P energy: -15.305
bonds (distance) P-C4' energy: -23.068
flat angles C4'-P-C4' energy: -15.977
flat angles P-C4'-P energy: -15.961
tors. eta vs tors. theta energy: -23.304
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 163
Temperature: 1.157143
Total energy: -265.368141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.368141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.786665 (E_RNA)
where:
Base-Base interactions energy: -184.006
where: short stacking energy: -70.736
Base-Backbone interact. energy: 1.819
local terms energy: -83.599623
where:
bonds (distance) C4'-P energy: -12.642
bonds (distance) P-C4' energy: -17.523
flat angles C4'-P-C4' energy: -21.337
flat angles P-C4'-P energy: -12.685
tors. eta vs tors. theta energy: -19.413
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: 163
Temperature: 1.221429
Total energy: -246.692605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.692605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.453640 (E_RNA)
where:
Base-Base interactions energy: -174.927
where: short stacking energy: -71.165
Base-Backbone interact. energy: -0.158
local terms energy: -75.368813
where:
bonds (distance) C4'-P energy: -17.216
bonds (distance) P-C4' energy: -20.026
flat angles C4'-P-C4' energy: -9.677
flat angles P-C4'-P energy: -8.331
tors. eta vs tors. theta energy: -20.119
Dist. restrs. and SS energy: 3.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 163
Temperature: 1.285714
Total energy: -234.316884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.316884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.360085 (E_RNA)
where:
Base-Base interactions energy: -171.442
where: short stacking energy: -65.987
Base-Backbone interact. energy: 1.403
local terms energy: -71.321065
where:
bonds (distance) C4'-P energy: -11.209
bonds (distance) P-C4' energy: -18.324
flat angles C4'-P-C4' energy: -15.934
flat angles P-C4'-P energy: -11.302
tors. eta vs tors. theta energy: -14.553
Dist. restrs. and SS energy: 7.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 163
Temperature: 1.350000
Total energy: -211.789286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.789286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.856158 (E_RNA)
where:
Base-Base interactions energy: -149.272
where: short stacking energy: -60.231
Base-Backbone interact. energy: -1.105
local terms energy: -66.479147
where:
bonds (distance) C4'-P energy: -5.209
bonds (distance) P-C4' energy: -20.345
flat angles C4'-P-C4' energy: -18.838
flat angles P-C4'-P energy: -12.500
tors. eta vs tors. theta energy: -9.588
Dist. restrs. and SS energy: 5.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -320.564843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.564843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.594165 (E_RNA)
where:
Base-Base interactions energy: -226.128
where: short stacking energy: -89.659
Base-Backbone interact. energy: -1.208
local terms energy: -93.258155
where:
bonds (distance) C4'-P energy: -21.775
bonds (distance) P-C4' energy: -18.850
flat angles C4'-P-C4' energy: -18.254
flat angles P-C4'-P energy: -14.604
tors. eta vs tors. theta energy: -19.775
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: 164
Temperature: 0.964286
Total energy: -334.689862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.689862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.718204 (E_RNA)
where:
Base-Base interactions energy: -234.959
where: short stacking energy: -92.267
Base-Backbone interact. energy: 0.290
local terms energy: -100.049782
where:
bonds (distance) C4'-P energy: -20.118
bonds (distance) P-C4' energy: -20.536
flat angles C4'-P-C4' energy: -20.883
flat angles P-C4'-P energy: -14.515
tors. eta vs tors. theta energy: -23.998
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: 3
=====================================
Write number: 164
Temperature: 1.028571
Total energy: -329.550982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.550982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.619328 (E_RNA)
where:
Base-Base interactions energy: -241.374
where: short stacking energy: -96.544
Base-Backbone interact. energy: -0.173
local terms energy: -88.072863
where:
bonds (distance) C4'-P energy: -14.829
bonds (distance) P-C4' energy: -18.033
flat angles C4'-P-C4' energy: -19.964
flat angles P-C4'-P energy: -14.567
tors. eta vs tors. theta energy: -20.679
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 164
Temperature: 1.092857
Total energy: -310.913969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.913969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.033799 (E_RNA)
where:
Base-Base interactions energy: -220.747
where: short stacking energy: -90.750
Base-Backbone interact. energy: -0.263
local terms energy: -90.024018
where:
bonds (distance) C4'-P energy: -11.242
bonds (distance) P-C4' energy: -21.066
flat angles C4'-P-C4' energy: -19.880
flat angles P-C4'-P energy: -13.028
tors. eta vs tors. theta energy: -24.808
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: 4
=====================================
Write number: 164
Temperature: 1.157143
Total energy: -272.941876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.941876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.048467 (E_RNA)
where:
Base-Base interactions energy: -192.259
where: short stacking energy: -73.154
Base-Backbone interact. energy: -0.102
local terms energy: -80.687150
where:
bonds (distance) C4'-P energy: -14.397
bonds (distance) P-C4' energy: -14.279
flat angles C4'-P-C4' energy: -23.237
flat angles P-C4'-P energy: -14.388
tors. eta vs tors. theta energy: -14.386
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 164
Temperature: 1.221429
Total energy: -238.136079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.136079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.207348 (E_RNA)
where:
Base-Base interactions energy: -171.158
where: short stacking energy: -69.305
Base-Backbone interact. energy: 0.314
local terms energy: -72.362948
where:
bonds (distance) C4'-P energy: -18.241
bonds (distance) P-C4' energy: -12.348
flat angles C4'-P-C4' energy: -16.982
flat angles P-C4'-P energy: -9.840
tors. eta vs tors. theta energy: -14.951
Dist. restrs. and SS energy: 5.071 (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: 164
Temperature: 1.285714
Total energy: -224.749927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.749927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.583308 (E_RNA)
where:
Base-Base interactions energy: -156.162
where: short stacking energy: -63.476
Base-Backbone interact. energy: -0.420
local terms energy: -73.001989
where:
bonds (distance) C4'-P energy: -17.235
bonds (distance) P-C4' energy: -18.135
flat angles C4'-P-C4' energy: -17.148
flat angles P-C4'-P energy: -12.795
tors. eta vs tors. theta energy: -7.688
Dist. restrs. and SS energy: 4.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 164
Temperature: 1.350000
Total energy: -200.214157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.214157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.305199 (E_RNA)
where:
Base-Base interactions energy: -151.392
where: short stacking energy: -54.496
Base-Backbone interact. energy: -0.223
local terms energy: -50.690700
where:
bonds (distance) C4'-P energy: -11.840
bonds (distance) P-C4' energy: -13.278
flat angles C4'-P-C4' energy: -11.435
flat angles P-C4'-P energy: -4.825
tors. eta vs tors. theta energy: -9.311
Dist. restrs. and SS energy: 2.091 (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: 7
=====================================
Write number: 165
Temperature: 0.900000
Total energy: -333.432065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.432065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.536525 (E_RNA)
where:
Base-Base interactions energy: -241.547
where: short stacking energy: -95.273
Base-Backbone interact. energy: 1.460
local terms energy: -93.450027
where:
bonds (distance) C4'-P energy: -18.420
bonds (distance) P-C4' energy: -19.266
flat angles C4'-P-C4' energy: -23.584
flat angles P-C4'-P energy: -14.000
tors. eta vs tors. theta energy: -18.180
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: 3
=====================================
Write number: 165
Temperature: 0.964286
Total energy: -332.916383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.916383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.971588 (E_RNA)
where:
Base-Base interactions energy: -236.741
where: short stacking energy: -97.084
Base-Backbone interact. energy: -0.093
local terms energy: -96.138397
where:
bonds (distance) C4'-P energy: -17.303
bonds (distance) P-C4' energy: -19.989
flat angles C4'-P-C4' energy: -20.516
flat angles P-C4'-P energy: -15.274
tors. eta vs tors. theta energy: -23.057
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: 8
=====================================
Write number: 165
Temperature: 1.028571
Total energy: -332.822450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.822450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.038072 (E_RNA)
where:
Base-Base interactions energy: -241.730
where: short stacking energy: -94.340
Base-Backbone interact. energy: -1.392
local terms energy: -89.916072
where:
bonds (distance) C4'-P energy: -20.606
bonds (distance) P-C4' energy: -14.073
flat angles C4'-P-C4' energy: -21.200
flat angles P-C4'-P energy: -13.550
tors. eta vs tors. theta energy: -20.487
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 165
Temperature: 1.092857
Total energy: -280.883116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.883116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.954661 (E_RNA)
where:
Base-Base interactions energy: -195.582
where: short stacking energy: -75.403
Base-Backbone interact. energy: 0.240
local terms energy: -85.613376
where:
bonds (distance) C4'-P energy: -14.868
bonds (distance) P-C4' energy: -20.740
flat angles C4'-P-C4' energy: -19.608
flat angles P-C4'-P energy: -10.599
tors. eta vs tors. theta energy: -19.798
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: 1
=====================================
Write number: 165
Temperature: 1.157143
Total energy: -290.858651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.858651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.953127 (E_RNA)
where:
Base-Base interactions energy: -207.217
where: short stacking energy: -87.894
Base-Backbone interact. energy: -0.627
local terms energy: -83.108839
where:
bonds (distance) C4'-P energy: -14.971
bonds (distance) P-C4' energy: -16.368
flat angles C4'-P-C4' energy: -18.183
flat angles P-C4'-P energy: -10.795
tors. eta vs tors. theta energy: -22.792
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: 165
Temperature: 1.221429
Total energy: -238.860116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.860116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.852967 (E_RNA)
where:
Base-Base interactions energy: -177.148
where: short stacking energy: -67.546
Base-Backbone interact. energy: 0.073
local terms energy: -69.777750
where:
bonds (distance) C4'-P energy: -12.264
bonds (distance) P-C4' energy: -17.082
flat angles C4'-P-C4' energy: -18.591
flat angles P-C4'-P energy: -9.274
tors. eta vs tors. theta energy: -12.567
Dist. restrs. and SS energy: 7.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 165
Temperature: 1.285714
Total energy: -212.663470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.663470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.104987 (E_RNA)
where:
Base-Base interactions energy: -154.368
where: short stacking energy: -61.147
Base-Backbone interact. energy: -0.299
local terms energy: -63.438375
where:
bonds (distance) C4'-P energy: -15.915
bonds (distance) P-C4' energy: -18.340
flat angles C4'-P-C4' energy: -14.979
flat angles P-C4'-P energy: -1.006
tors. eta vs tors. theta energy: -13.197
Dist. restrs. and SS energy: 5.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 165
Temperature: 1.350000
Total energy: -182.446121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.446121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.738304 (E_RNA)
where:
Base-Base interactions energy: -127.778
where: short stacking energy: -44.526
Base-Backbone interact. energy: -0.233
local terms energy: -58.726975
where:
bonds (distance) C4'-P energy: -16.515
bonds (distance) P-C4' energy: -17.566
flat angles C4'-P-C4' energy: -14.562
flat angles P-C4'-P energy: -6.025
tors. eta vs tors. theta energy: -4.059
Dist. restrs. and SS energy: 4.292 (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: 3
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -335.409085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.409085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.422611 (E_RNA)
where:
Base-Base interactions energy: -238.605
where: short stacking energy: -93.563
Base-Backbone interact. energy: -0.254
local terms energy: -96.563735
where:
bonds (distance) C4'-P energy: -20.102
bonds (distance) P-C4' energy: -19.644
flat angles C4'-P-C4' energy: -22.099
flat angles P-C4'-P energy: -13.802
tors. eta vs tors. theta energy: -20.916
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: 7
=====================================
Write number: 166
Temperature: 0.964286
Total energy: -319.224140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.224140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.250691 (E_RNA)
where:
Base-Base interactions energy: -228.124
where: short stacking energy: -88.790
Base-Backbone interact. energy: 0.503
local terms energy: -91.630608
where:
bonds (distance) C4'-P energy: -17.475
bonds (distance) P-C4' energy: -20.177
flat angles C4'-P-C4' energy: -20.484
flat angles P-C4'-P energy: -12.330
tors. eta vs tors. theta energy: -21.165
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 166
Temperature: 1.028571
Total energy: -323.022146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.022146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.352091 (E_RNA)
where:
Base-Base interactions energy: -234.557
where: short stacking energy: -89.050
Base-Backbone interact. energy: -0.415
local terms energy: -88.379488
where:
bonds (distance) C4'-P energy: -20.250
bonds (distance) P-C4' energy: -15.103
flat angles C4'-P-C4' energy: -19.107
flat angles P-C4'-P energy: -11.588
tors. eta vs tors. theta energy: -22.332
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 166
Temperature: 1.092857
Total energy: -272.557892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.557892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.737591 (E_RNA)
where:
Base-Base interactions energy: -184.123
where: short stacking energy: -68.569
Base-Backbone interact. energy: -0.290
local terms energy: -88.324628
where:
bonds (distance) C4'-P energy: -11.093
bonds (distance) P-C4' energy: -19.069
flat angles C4'-P-C4' energy: -21.554
flat angles P-C4'-P energy: -15.831
tors. eta vs tors. theta energy: -20.777
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: 1
=====================================
Write number: 166
Temperature: 1.157143
Total energy: -290.391190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.391190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.660270 (E_RNA)
where:
Base-Base interactions energy: -211.712
where: short stacking energy: -75.333
Base-Backbone interact. energy: -0.485
local terms energy: -78.462786
where:
bonds (distance) C4'-P energy: -13.927
bonds (distance) P-C4' energy: -17.379
flat angles C4'-P-C4' energy: -16.158
flat angles P-C4'-P energy: -11.339
tors. eta vs tors. theta energy: -19.660
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: 166
Temperature: 1.221429
Total energy: -227.307017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.307017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.230451 (E_RNA)
where:
Base-Base interactions energy: -167.951
where: short stacking energy: -72.029
Base-Backbone interact. energy: -0.493
local terms energy: -69.786356
where:
bonds (distance) C4'-P energy: -16.561
bonds (distance) P-C4' energy: -19.133
flat angles C4'-P-C4' energy: -9.869
flat angles P-C4'-P energy: -12.452
tors. eta vs tors. theta energy: -11.771
Dist. restrs. and SS energy: 10.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 166
Temperature: 1.285714
Total energy: -216.980532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.980532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.546194 (E_RNA)
where:
Base-Base interactions energy: -151.561
where: short stacking energy: -49.736
Base-Backbone interact. energy: 0.584
local terms energy: -66.569491
where:
bonds (distance) C4'-P energy: -15.769
bonds (distance) P-C4' energy: -16.749
flat angles C4'-P-C4' energy: -17.064
flat angles P-C4'-P energy: -11.237
tors. eta vs tors. theta energy: -5.751
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: 8, replica: 6
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -170.278365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.278365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.218708 (E_RNA)
where:
Base-Base interactions energy: -123.482
where: short stacking energy: -51.451
Base-Backbone interact. energy: 0.615
local terms energy: -55.351727
where:
bonds (distance) C4'-P energy: -11.062
bonds (distance) P-C4' energy: -15.805
flat angles C4'-P-C4' energy: -11.710
flat angles P-C4'-P energy: -9.001
tors. eta vs tors. theta energy: -7.773
Dist. restrs. and SS energy: 7.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 167
Temperature: 0.900000
Total energy: -341.884006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.884006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.998827 (E_RNA)
where:
Base-Base interactions energy: -243.574
where: short stacking energy: -97.719
Base-Backbone interact. energy: -0.254
local terms energy: -98.171411
where:
bonds (distance) C4'-P energy: -15.081
bonds (distance) P-C4' energy: -21.163
flat angles C4'-P-C4' energy: -23.588
flat angles P-C4'-P energy: -15.418
tors. eta vs tors. theta energy: -22.921
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: 2, replica: 8
=====================================
Write number: 167
Temperature: 0.964286
Total energy: -346.244408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.244408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.361371 (E_RNA)
where:
Base-Base interactions energy: -244.754
where: short stacking energy: -92.857
Base-Backbone interact. energy: -0.354
local terms energy: -101.253192
where:
bonds (distance) C4'-P energy: -17.526
bonds (distance) P-C4' energy: -19.564
flat angles C4'-P-C4' energy: -23.364
flat angles P-C4'-P energy: -16.518
tors. eta vs tors. theta energy: -24.281
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 167
Temperature: 1.028571
Total energy: -308.479105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.479105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.546827 (E_RNA)
where:
Base-Base interactions energy: -222.637
where: short stacking energy: -95.226
Base-Backbone interact. energy: -0.049
local terms energy: -85.860461
where:
bonds (distance) C4'-P energy: -10.260
bonds (distance) P-C4' energy: -19.085
flat angles C4'-P-C4' energy: -21.705
flat angles P-C4'-P energy: -14.792
tors. eta vs tors. theta energy: -20.018
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 167
Temperature: 1.092857
Total energy: -294.994911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.994911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.153099 (E_RNA)
where:
Base-Base interactions energy: -207.177
where: short stacking energy: -86.424
Base-Backbone interact. energy: 0.952
local terms energy: -88.928137
where:
bonds (distance) C4'-P energy: -19.762
bonds (distance) P-C4' energy: -16.470
flat angles C4'-P-C4' energy: -17.808
flat angles P-C4'-P energy: -14.704
tors. eta vs tors. theta energy: -20.184
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 167
Temperature: 1.157143
Total energy: -288.415189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.415189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.508079 (E_RNA)
where:
Base-Base interactions energy: -205.617
where: short stacking energy: -81.779
Base-Backbone interact. energy: 0.111
local terms energy: -83.002027
where:
bonds (distance) C4'-P energy: -16.292
bonds (distance) P-C4' energy: -19.389
flat angles C4'-P-C4' energy: -17.013
flat angles P-C4'-P energy: -11.327
tors. eta vs tors. theta energy: -18.981
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 167
Temperature: 1.221429
Total energy: -222.546414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.546414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.848481 (E_RNA)
where:
Base-Base interactions energy: -159.226
where: short stacking energy: -58.604
Base-Backbone interact. energy: -0.752
local terms energy: -62.870271
where:
bonds (distance) C4'-P energy: -15.919
bonds (distance) P-C4' energy: -12.946
flat angles C4'-P-C4' energy: -18.190
flat angles P-C4'-P energy: -7.850
tors. eta vs tors. theta energy: -7.965
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: 7, replica: 2
=====================================
Write number: 167
Temperature: 1.285714
Total energy: -231.877738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.877738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.152648 (E_RNA)
where:
Base-Base interactions energy: -167.186
where: short stacking energy: -60.860
Base-Backbone interact. energy: -0.309
local terms energy: -68.657793
where:
bonds (distance) C4'-P energy: -15.929
bonds (distance) P-C4' energy: -17.452
flat angles C4'-P-C4' energy: -17.421
flat angles P-C4'-P energy: -9.697
tors. eta vs tors. theta energy: -8.160
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: 6
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -188.498516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.498516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.884896 (E_RNA)
where:
Base-Base interactions energy: -130.488
where: short stacking energy: -54.042
Base-Backbone interact. energy: -0.433
local terms energy: -61.964449
where:
bonds (distance) C4'-P energy: -16.032
bonds (distance) P-C4' energy: -14.538
flat angles C4'-P-C4' energy: -16.896
flat angles P-C4'-P energy: -9.120
tors. eta vs tors. theta energy: -5.378
Dist. restrs. and SS energy: 4.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -344.244108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.244108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.347828 (E_RNA)
where:
Base-Base interactions energy: -242.370
where: short stacking energy: -100.037
Base-Backbone interact. energy: 0.970
local terms energy: -102.947156
where:
bonds (distance) C4'-P energy: -18.842
bonds (distance) P-C4' energy: -20.890
flat angles C4'-P-C4' energy: -20.291
flat angles P-C4'-P energy: -16.203
tors. eta vs tors. theta energy: -26.721
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: 8
=====================================
Write number: 168
Temperature: 0.964286
Total energy: -334.407398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.407398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.454535 (E_RNA)
where:
Base-Base interactions energy: -238.925
where: short stacking energy: -94.858
Base-Backbone interact. energy: -1.139
local terms energy: -94.390368
where:
bonds (distance) C4'-P energy: -13.997
bonds (distance) P-C4' energy: -21.060
flat angles C4'-P-C4' energy: -22.757
flat angles P-C4'-P energy: -14.158
tors. eta vs tors. theta energy: -22.418
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: 168
Temperature: 1.028571
Total energy: -301.908372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.908372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.923887 (E_RNA)
where:
Base-Base interactions energy: -210.454
where: short stacking energy: -86.078
Base-Backbone interact. energy: -0.415
local terms energy: -91.055675
where:
bonds (distance) C4'-P energy: -20.747
bonds (distance) P-C4' energy: -15.163
flat angles C4'-P-C4' energy: -22.693
flat angles P-C4'-P energy: -14.963
tors. eta vs tors. theta energy: -17.490
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 168
Temperature: 1.092857
Total energy: -289.123016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.123016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.225503 (E_RNA)
where:
Base-Base interactions energy: -212.963
where: short stacking energy: -78.005
Base-Backbone interact. energy: -0.513
local terms energy: -75.750172
where:
bonds (distance) C4'-P energy: -3.442
bonds (distance) P-C4' energy: -18.549
flat angles C4'-P-C4' energy: -19.542
flat angles P-C4'-P energy: -13.522
tors. eta vs tors. theta energy: -20.695
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: 4
=====================================
Write number: 168
Temperature: 1.157143
Total energy: -257.308927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.308927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.447563 (E_RNA)
where:
Base-Base interactions energy: -176.036
where: short stacking energy: -75.785
Base-Backbone interact. energy: -0.586
local terms energy: -81.825515
where:
bonds (distance) C4'-P energy: -20.018
bonds (distance) P-C4' energy: -20.795
flat angles C4'-P-C4' energy: -11.606
flat angles P-C4'-P energy: -11.594
tors. eta vs tors. theta energy: -17.813
Dist. restrs. and SS energy: 1.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 168
Temperature: 1.221429
Total energy: -231.508434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.508434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.111837 (E_RNA)
where:
Base-Base interactions energy: -163.480
where: short stacking energy: -61.635
Base-Backbone interact. energy: -0.664
local terms energy: -68.967817
where:
bonds (distance) C4'-P energy: -12.732
bonds (distance) P-C4' energy: -14.764
flat angles C4'-P-C4' energy: -20.281
flat angles P-C4'-P energy: -10.843
tors. eta vs tors. theta energy: -10.348
Dist. restrs. and SS energy: 1.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 168
Temperature: 1.285714
Total energy: -236.175157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.175157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.233029 (E_RNA)
where:
Base-Base interactions energy: -172.061
where: short stacking energy: -66.727
Base-Backbone interact. energy: -0.330
local terms energy: -65.842572
where:
bonds (distance) C4'-P energy: -15.311
bonds (distance) P-C4' energy: -15.875
flat angles C4'-P-C4' energy: -13.544
flat angles P-C4'-P energy: -6.084
tors. eta vs tors. theta energy: -15.029
Dist. restrs. and SS energy: 2.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 168
Temperature: 1.350000
Total energy: -221.943152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.943152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.209870 (E_RNA)
where:
Base-Base interactions energy: -150.917
where: short stacking energy: -49.757
Base-Backbone interact. energy: -1.238
local terms energy: -76.054652
where:
bonds (distance) C4'-P energy: -15.109
bonds (distance) P-C4' energy: -20.398
flat angles C4'-P-C4' energy: -20.432
flat angles P-C4'-P energy: -7.315
tors. eta vs tors. theta energy: -12.800
Dist. restrs. and SS energy: 6.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -348.217496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.217496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.361855 (E_RNA)
where:
Base-Base interactions energy: -244.827
where: short stacking energy: -98.315
Base-Backbone interact. energy: -0.335
local terms energy: -103.199319
where:
bonds (distance) C4'-P energy: -19.409
bonds (distance) P-C4' energy: -21.405
flat angles C4'-P-C4' energy: -23.028
flat angles P-C4'-P energy: -17.652
tors. eta vs tors. theta energy: -21.705
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 169
Temperature: 0.964286
Total energy: -331.247682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.247682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.308577 (E_RNA)
where:
Base-Base interactions energy: -239.447
where: short stacking energy: -93.009
Base-Backbone interact. energy: -0.337
local terms energy: -91.523815
where:
bonds (distance) C4'-P energy: -16.743
bonds (distance) P-C4' energy: -16.753
flat angles C4'-P-C4' energy: -19.910
flat angles P-C4'-P energy: -17.298
tors. eta vs tors. theta energy: -20.819
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: 169
Temperature: 1.028571
Total energy: -311.239727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.239727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.334644 (E_RNA)
where:
Base-Base interactions energy: -221.779
where: short stacking energy: -88.087
Base-Backbone interact. energy: 6.204
local terms energy: -95.759611
where:
bonds (distance) C4'-P energy: -19.339
bonds (distance) P-C4' energy: -22.423
flat angles C4'-P-C4' energy: -18.872
flat angles P-C4'-P energy: -14.591
tors. eta vs tors. theta energy: -20.535
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: 1
=====================================
Write number: 169
Temperature: 1.092857
Total energy: -310.980017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.980017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.205054 (E_RNA)
where:
Base-Base interactions energy: -226.318
where: short stacking energy: -86.279
Base-Backbone interact. energy: -0.626
local terms energy: -84.261255
where:
bonds (distance) C4'-P energy: -16.123
bonds (distance) P-C4' energy: -19.799
flat angles C4'-P-C4' energy: -17.087
flat angles P-C4'-P energy: -10.969
tors. eta vs tors. theta energy: -20.283
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: 4
=====================================
Write number: 169
Temperature: 1.157143
Total energy: -265.521025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.521025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.624029 (E_RNA)
where:
Base-Base interactions energy: -182.293
where: short stacking energy: -66.959
Base-Backbone interact. energy: 0.381
local terms energy: -83.712411
where:
bonds (distance) C4'-P energy: -16.383
bonds (distance) P-C4' energy: -18.347
flat angles C4'-P-C4' energy: -20.175
flat angles P-C4'-P energy: -14.694
tors. eta vs tors. theta energy: -14.113
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: 6, replica: 5
=====================================
Write number: 169
Temperature: 1.221429
Total energy: -225.255793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.255793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.322289 (E_RNA)
where:
Base-Base interactions energy: -154.092
where: short stacking energy: -70.343
Base-Backbone interact. energy: -1.072
local terms energy: -72.157891
where:
bonds (distance) C4'-P energy: -11.618
bonds (distance) P-C4' energy: -16.539
flat angles C4'-P-C4' energy: -16.640
flat angles P-C4'-P energy: -11.699
tors. eta vs tors. theta energy: -15.662
Dist. restrs. and SS energy: 2.066 (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: 6
=====================================
Write number: 169
Temperature: 1.285714
Total energy: -238.503387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.503387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.568879 (E_RNA)
where:
Base-Base interactions energy: -168.468
where: short stacking energy: -56.007
Base-Backbone interact. energy: 0.468
local terms energy: -71.569398
where:
bonds (distance) C4'-P energy: -17.926
bonds (distance) P-C4' energy: -13.846
flat angles C4'-P-C4' energy: -17.617
flat angles P-C4'-P energy: -7.678
tors. eta vs tors. theta energy: -14.502
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: 8, replica: 2
=====================================
Write number: 169
Temperature: 1.350000
Total energy: -206.627192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.627192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.066602 (E_RNA)
where:
Base-Base interactions energy: -138.323
where: short stacking energy: -55.235
Base-Backbone interact. energy: -0.479
local terms energy: -71.265350
where:
bonds (distance) C4'-P energy: -15.717
bonds (distance) P-C4' energy: -19.030
flat angles C4'-P-C4' energy: -15.501
flat angles P-C4'-P energy: -10.552
tors. eta vs tors. theta energy: -10.465
Dist. restrs. and SS energy: 3.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 170
Temperature: 0.900000
Total energy: -340.679742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.679742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.688635 (E_RNA)
where:
Base-Base interactions energy: -244.643
where: short stacking energy: -95.422
Base-Backbone interact. energy: -0.722
local terms energy: -95.323686
where:
bonds (distance) C4'-P energy: -16.515
bonds (distance) P-C4' energy: -21.531
flat angles C4'-P-C4' energy: -18.158
flat angles P-C4'-P energy: -16.306
tors. eta vs tors. theta energy: -22.814
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 170
Temperature: 0.964286
Total energy: -338.037932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.037932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.069878 (E_RNA)
where:
Base-Base interactions energy: -245.994
where: short stacking energy: -100.881
Base-Backbone interact. energy: -0.320
local terms energy: -91.755574
where:
bonds (distance) C4'-P energy: -16.974
bonds (distance) P-C4' energy: -19.706
flat angles C4'-P-C4' energy: -17.930
flat angles P-C4'-P energy: -12.395
tors. eta vs tors. theta energy: -24.751
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: 7
=====================================
Write number: 170
Temperature: 1.028571
Total energy: -311.671610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.671610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.692042 (E_RNA)
where:
Base-Base interactions energy: -217.166
where: short stacking energy: -85.502
Base-Backbone interact. energy: -0.077
local terms energy: -94.448797
where:
bonds (distance) C4'-P energy: -22.224
bonds (distance) P-C4' energy: -20.489
flat angles C4'-P-C4' energy: -21.997
flat angles P-C4'-P energy: -12.453
tors. eta vs tors. theta energy: -17.286
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 170
Temperature: 1.092857
Total energy: -308.933197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.933197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.071471 (E_RNA)
where:
Base-Base interactions energy: -224.171
where: short stacking energy: -82.309
Base-Backbone interact. energy: -0.270
local terms energy: -84.630593
where:
bonds (distance) C4'-P energy: -13.941
bonds (distance) P-C4' energy: -17.818
flat angles C4'-P-C4' energy: -19.213
flat angles P-C4'-P energy: -13.686
tors. eta vs tors. theta energy: -19.973
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: 5
=====================================
Write number: 170
Temperature: 1.157143
Total energy: -249.600943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.600943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.409433 (E_RNA)
where:
Base-Base interactions energy: -169.555
where: short stacking energy: -64.179
Base-Backbone interact. energy: 1.840
local terms energy: -84.694415
where:
bonds (distance) C4'-P energy: -20.230
bonds (distance) P-C4' energy: -14.553
flat angles C4'-P-C4' energy: -20.880
flat angles P-C4'-P energy: -12.278
tors. eta vs tors. theta energy: -16.753
Dist. restrs. and SS energy: 2.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 170
Temperature: 1.221429
Total energy: -253.668150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.668150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.802862 (E_RNA)
where:
Base-Base interactions energy: -177.792
where: short stacking energy: -65.183
Base-Backbone interact. energy: 3.704
local terms energy: -79.715061
where:
bonds (distance) C4'-P energy: -17.008
bonds (distance) P-C4' energy: -20.828
flat angles C4'-P-C4' energy: -18.475
flat angles P-C4'-P energy: -11.025
tors. eta vs tors. theta energy: -12.379
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: 6
=====================================
Write number: 170
Temperature: 1.285714
Total energy: -231.831081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.831081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.231354 (E_RNA)
where:
Base-Base interactions energy: -168.551
where: short stacking energy: -61.986
Base-Backbone interact. energy: -0.042
local terms energy: -68.637811
where:
bonds (distance) C4'-P energy: -5.997
bonds (distance) P-C4' energy: -18.153
flat angles C4'-P-C4' energy: -20.838
flat angles P-C4'-P energy: -10.882
tors. eta vs tors. theta energy: -12.768
Dist. restrs. and SS energy: 5.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 170
Temperature: 1.350000
Total energy: -225.364970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.364970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.715136 (E_RNA)
where:
Base-Base interactions energy: -158.841
where: short stacking energy: -52.903
Base-Backbone interact. energy: -3.074
local terms energy: -63.800118
where:
bonds (distance) C4'-P energy: -15.808
bonds (distance) P-C4' energy: -18.073
flat angles C4'-P-C4' energy: -12.467
flat angles P-C4'-P energy: -12.098
tors. eta vs tors. theta energy: -5.354
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: 1, replica: 3
=====================================
Write number: 171
Temperature: 0.900000
Total energy: -339.796520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.796520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.834660 (E_RNA)
where:
Base-Base interactions energy: -238.193
where: short stacking energy: -97.338
Base-Backbone interact. energy: -0.670
local terms energy: -100.971181
where:
bonds (distance) C4'-P energy: -20.481
bonds (distance) P-C4' energy: -19.668
flat angles C4'-P-C4' energy: -22.924
flat angles P-C4'-P energy: -14.727
tors. eta vs tors. theta energy: -23.171
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: 171
Temperature: 0.964286
Total energy: -329.258699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.258699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.522185 (E_RNA)
where:
Base-Base interactions energy: -236.099
where: short stacking energy: -100.471
Base-Backbone interact. energy: -0.756
local terms energy: -92.667438
where:
bonds (distance) C4'-P energy: -18.061
bonds (distance) P-C4' energy: -17.192
flat angles C4'-P-C4' energy: -19.248
flat angles P-C4'-P energy: -13.389
tors. eta vs tors. theta energy: -24.778
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: 7
=====================================
Write number: 171
Temperature: 1.028571
Total energy: -310.002950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.002950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.038518 (E_RNA)
where:
Base-Base interactions energy: -217.520
where: short stacking energy: -84.844
Base-Backbone interact. energy: -0.139
local terms energy: -92.380047
where:
bonds (distance) C4'-P energy: -18.741
bonds (distance) P-C4' energy: -20.415
flat angles C4'-P-C4' energy: -22.279
flat angles P-C4'-P energy: -12.527
tors. eta vs tors. theta energy: -18.418
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: 171
Temperature: 1.092857
Total energy: -309.451716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.451716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.509542 (E_RNA)
where:
Base-Base interactions energy: -215.516
where: short stacking energy: -86.898
Base-Backbone interact. energy: -0.690
local terms energy: -93.303750
where:
bonds (distance) C4'-P energy: -17.220
bonds (distance) P-C4' energy: -14.639
flat angles C4'-P-C4' energy: -21.376
flat angles P-C4'-P energy: -17.162
tors. eta vs tors. theta energy: -22.906
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: 5
=====================================
Write number: 171
Temperature: 1.157143
Total energy: -249.615370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.615370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.023301 (E_RNA)
where:
Base-Base interactions energy: -163.579
where: short stacking energy: -58.425
Base-Backbone interact. energy: -1.229
local terms energy: -86.215870
where:
bonds (distance) C4'-P energy: -12.489
bonds (distance) P-C4' energy: -22.151
flat angles C4'-P-C4' energy: -20.684
flat angles P-C4'-P energy: -14.568
tors. eta vs tors. theta energy: -16.324
Dist. restrs. and SS energy: 1.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 171
Temperature: 1.221429
Total energy: -263.140763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.140763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.256612 (E_RNA)
where:
Base-Base interactions energy: -194.057
where: short stacking energy: -73.298
Base-Backbone interact. energy: 1.030
local terms energy: -70.229489
where:
bonds (distance) C4'-P energy: -14.863
bonds (distance) P-C4' energy: -16.984
flat angles C4'-P-C4' energy: -13.613
flat angles P-C4'-P energy: -7.370
tors. eta vs tors. theta energy: -17.400
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: 6
=====================================
Write number: 171
Temperature: 1.285714
Total energy: -250.147828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.147828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.082719 (E_RNA)
where:
Base-Base interactions energy: -188.512
where: short stacking energy: -70.499
Base-Backbone interact. energy: -0.762
local terms energy: -64.808796
where:
bonds (distance) C4'-P energy: -12.250
bonds (distance) P-C4' energy: -16.319
flat angles C4'-P-C4' energy: -11.854
flat angles P-C4'-P energy: -12.264
tors. eta vs tors. theta energy: -12.123
Dist. restrs. and SS energy: 3.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 171
Temperature: 1.350000
Total energy: -221.614507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.614507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.006016 (E_RNA)
where:
Base-Base interactions energy: -161.797
where: short stacking energy: -52.663
Base-Backbone interact. energy: -0.651
local terms energy: -59.558149
where:
bonds (distance) C4'-P energy: -13.825
bonds (distance) P-C4' energy: -11.745
flat angles C4'-P-C4' energy: -18.645
flat angles P-C4'-P energy: -8.335
tors. eta vs tors. theta energy: -7.009
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 172
Temperature: 0.900000
Total energy: -334.389473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.389473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.517466 (E_RNA)
where:
Base-Base interactions energy: -234.016
where: short stacking energy: -102.247
Base-Backbone interact. energy: -0.813
local terms energy: -99.687967
where:
bonds (distance) C4'-P energy: -19.641
bonds (distance) P-C4' energy: -21.793
flat angles C4'-P-C4' energy: -20.131
flat angles P-C4'-P energy: -15.551
tors. eta vs tors. theta energy: -22.572
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: 172
Temperature: 0.964286
Total energy: -340.745224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.745224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.853933 (E_RNA)
where:
Base-Base interactions energy: -242.065
where: short stacking energy: -95.395
Base-Backbone interact. energy: -0.259
local terms energy: -98.530613
where:
bonds (distance) C4'-P energy: -19.418
bonds (distance) P-C4' energy: -19.236
flat angles C4'-P-C4' energy: -21.313
flat angles P-C4'-P energy: -15.193
tors. eta vs tors. theta energy: -23.371
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: 172
Temperature: 1.028571
Total energy: -306.433545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.433545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.525590 (E_RNA)
where:
Base-Base interactions energy: -213.970
where: short stacking energy: -80.993
Base-Backbone interact. energy: -0.003
local terms energy: -92.552453
where:
bonds (distance) C4'-P energy: -18.250
bonds (distance) P-C4' energy: -23.595
flat angles C4'-P-C4' energy: -21.218
flat angles P-C4'-P energy: -12.003
tors. eta vs tors. theta energy: -17.485
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 172
Temperature: 1.092857
Total energy: -317.829431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.829431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.847620 (E_RNA)
where:
Base-Base interactions energy: -226.721
where: short stacking energy: -91.507
Base-Backbone interact. energy: -0.309
local terms energy: -90.817504
where:
bonds (distance) C4'-P energy: -13.858
bonds (distance) P-C4' energy: -16.907
flat angles C4'-P-C4' energy: -20.675
flat angles P-C4'-P energy: -15.874
tors. eta vs tors. theta energy: -23.504
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: 4
=====================================
Write number: 172
Temperature: 1.157143
Total energy: -264.523321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.523321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.678297 (E_RNA)
where:
Base-Base interactions energy: -184.894
where: short stacking energy: -74.120
Base-Backbone interact. energy: -0.009
local terms energy: -79.775761
where:
bonds (distance) C4'-P energy: -13.506
bonds (distance) P-C4' energy: -20.478
flat angles C4'-P-C4' energy: -19.741
flat angles P-C4'-P energy: -11.672
tors. eta vs tors. theta energy: -14.379
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: 5
=====================================
Write number: 172
Temperature: 1.221429
Total energy: -243.313178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.313178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.379462 (E_RNA)
where:
Base-Base interactions energy: -170.741
where: short stacking energy: -70.869
Base-Backbone interact. energy: -0.475
local terms energy: -76.163695
where:
bonds (distance) C4'-P energy: -16.215
bonds (distance) P-C4' energy: -19.746
flat angles C4'-P-C4' energy: -16.055
flat angles P-C4'-P energy: -9.419
tors. eta vs tors. theta energy: -14.728
Dist. restrs. and SS energy: 4.066 (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: 2
=====================================
Write number: 172
Temperature: 1.285714
Total energy: -221.362507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.362507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.606908 (E_RNA)
where:
Base-Base interactions energy: -159.220
where: short stacking energy: -49.147
Base-Backbone interact. energy: -1.526
local terms energy: -60.860179
where:
bonds (distance) C4'-P energy: -10.333
bonds (distance) P-C4' energy: -17.883
flat angles C4'-P-C4' energy: -15.713
flat angles P-C4'-P energy: -10.927
tors. eta vs tors. theta energy: -6.004
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: 6
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -200.842451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.842451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.922174 (E_RNA)
where:
Base-Base interactions energy: -140.209
where: short stacking energy: -58.084
Base-Backbone interact. energy: 1.429
local terms energy: -68.142125
where:
bonds (distance) C4'-P energy: -15.753
bonds (distance) P-C4' energy: -13.108
flat angles C4'-P-C4' energy: -16.169
flat angles P-C4'-P energy: -12.164
tors. eta vs tors. theta energy: -10.948
Dist. restrs. and SS energy: 6.080 (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: 3
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -337.581158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.581158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.637921 (E_RNA)
where:
Base-Base interactions energy: -240.089
where: short stacking energy: -98.827
Base-Backbone interact. energy: 0.061
local terms energy: -97.610179
where:
bonds (distance) C4'-P energy: -16.130
bonds (distance) P-C4' energy: -19.167
flat angles C4'-P-C4' energy: -22.152
flat angles P-C4'-P energy: -15.560
tors. eta vs tors. theta energy: -24.602
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: 173
Temperature: 0.964286
Total energy: -339.613442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.613442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.613442 (E_RNA)
where:
Base-Base interactions energy: -246.310
where: short stacking energy: -94.065
Base-Backbone interact. energy: -0.408
local terms energy: -92.895501
where:
bonds (distance) C4'-P energy: -14.242
bonds (distance) P-C4' energy: -17.741
flat angles C4'-P-C4' energy: -21.344
flat angles P-C4'-P energy: -15.185
tors. eta vs tors. theta energy: -24.384
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 173
Temperature: 1.028571
Total energy: -296.152140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.152140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.201714 (E_RNA)
where:
Base-Base interactions energy: -208.344
where: short stacking energy: -82.738
Base-Backbone interact. energy: -0.124
local terms energy: -87.733881
where:
bonds (distance) C4'-P energy: -17.364
bonds (distance) P-C4' energy: -20.499
flat angles C4'-P-C4' energy: -18.706
flat angles P-C4'-P energy: -14.507
tors. eta vs tors. theta energy: -16.659
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 173
Temperature: 1.092857
Total energy: -302.475775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.475775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.486382 (E_RNA)
where:
Base-Base interactions energy: -217.467
where: short stacking energy: -77.928
Base-Backbone interact. energy: -1.145
local terms energy: -83.874498
where:
bonds (distance) C4'-P energy: -18.539
bonds (distance) P-C4' energy: -17.541
flat angles C4'-P-C4' energy: -17.028
flat angles P-C4'-P energy: -12.407
tors. eta vs tors. theta energy: -18.359
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: 4
=====================================
Write number: 173
Temperature: 1.157143
Total energy: -270.676288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.676288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.971415 (E_RNA)
where:
Base-Base interactions energy: -191.625
where: short stacking energy: -73.697
Base-Backbone interact. energy: -0.047
local terms energy: -79.299810
where:
bonds (distance) C4'-P energy: -15.224
bonds (distance) P-C4' energy: -18.931
flat angles C4'-P-C4' energy: -17.914
flat angles P-C4'-P energy: -9.521
tors. eta vs tors. theta energy: -17.710
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: 6, replica: 5
=====================================
Write number: 173
Temperature: 1.221429
Total energy: -225.593526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.593526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.299182 (E_RNA)
where:
Base-Base interactions energy: -159.407
where: short stacking energy: -59.072
Base-Backbone interact. energy: 1.892
local terms energy: -74.784650
where:
bonds (distance) C4'-P energy: -15.948
bonds (distance) P-C4' energy: -15.386
flat angles C4'-P-C4' energy: -18.714
flat angles P-C4'-P energy: -11.442
tors. eta vs tors. theta energy: -13.295
Dist. restrs. and SS energy: 6.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 173
Temperature: 1.285714
Total energy: -213.672354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.672354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.186153 (E_RNA)
where:
Base-Base interactions energy: -146.288
where: short stacking energy: -46.765
Base-Backbone interact. energy: -0.967
local terms energy: -67.930392
where:
bonds (distance) C4'-P energy: -18.074
bonds (distance) P-C4' energy: -18.614
flat angles C4'-P-C4' energy: -10.191
flat angles P-C4'-P energy: -11.948
tors. eta vs tors. theta energy: -9.104
Dist. restrs. and SS energy: 1.514 (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: 6
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -185.732096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.732096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.356604 (E_RNA)
where:
Base-Base interactions energy: -126.728
where: short stacking energy: -57.636
Base-Backbone interact. energy: -0.044
local terms energy: -66.584320
where:
bonds (distance) C4'-P energy: -10.234
bonds (distance) P-C4' energy: -16.921
flat angles C4'-P-C4' energy: -14.446
flat angles P-C4'-P energy: -12.454
tors. eta vs tors. theta energy: -12.529
Dist. restrs. and SS energy: 7.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -343.289455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.289455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.392585 (E_RNA)
where:
Base-Base interactions energy: -247.631
where: short stacking energy: -93.353
Base-Backbone interact. energy: -0.344
local terms energy: -95.416800
where:
bonds (distance) C4'-P energy: -20.992
bonds (distance) P-C4' energy: -17.800
flat angles C4'-P-C4' energy: -19.632
flat angles P-C4'-P energy: -15.202
tors. eta vs tors. theta energy: -21.791
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 174
Temperature: 0.964286
Total energy: -325.835204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.835204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.875418 (E_RNA)
where:
Base-Base interactions energy: -241.701
where: short stacking energy: -96.376
Base-Backbone interact. energy: -0.299
local terms energy: -83.874546
where:
bonds (distance) C4'-P energy: -16.677
bonds (distance) P-C4' energy: -15.206
flat angles C4'-P-C4' energy: -18.077
flat angles P-C4'-P energy: -11.596
tors. eta vs tors. theta energy: -22.319
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: 174
Temperature: 1.028571
Total energy: -321.563717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.563717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.700190 (E_RNA)
where:
Base-Base interactions energy: -226.074
where: short stacking energy: -87.980
Base-Backbone interact. energy: 1.178
local terms energy: -96.804003
where:
bonds (distance) C4'-P energy: -21.360
bonds (distance) P-C4' energy: -17.258
flat angles C4'-P-C4' energy: -17.775
flat angles P-C4'-P energy: -16.604
tors. eta vs tors. theta energy: -23.807
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: 7
=====================================
Write number: 174
Temperature: 1.092857
Total energy: -284.930183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.930183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.033077 (E_RNA)
where:
Base-Base interactions energy: -198.540
where: short stacking energy: -80.949
Base-Backbone interact. energy: -0.003
local terms energy: -86.489746
where:
bonds (distance) C4'-P energy: -17.120
bonds (distance) P-C4' energy: -19.439
flat angles C4'-P-C4' energy: -21.946
flat angles P-C4'-P energy: -9.060
tors. eta vs tors. theta energy: -18.924
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: 174
Temperature: 1.157143
Total energy: -260.857848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.857848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.047587 (E_RNA)
where:
Base-Base interactions energy: -184.224
where: short stacking energy: -71.580
Base-Backbone interact. energy: 1.492
local terms energy: -78.315297
where:
bonds (distance) C4'-P energy: -18.692
bonds (distance) P-C4' energy: -21.105
flat angles C4'-P-C4' energy: -10.858
flat angles P-C4'-P energy: -10.456
tors. eta vs tors. theta energy: -17.205
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 174
Temperature: 1.221429
Total energy: -225.189895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.189895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.915135 (E_RNA)
where:
Base-Base interactions energy: -156.765
where: short stacking energy: -70.489
Base-Backbone interact. energy: -0.420
local terms energy: -73.730665
where:
bonds (distance) C4'-P energy: -15.535
bonds (distance) P-C4' energy: -13.997
flat angles C4'-P-C4' energy: -20.929
flat angles P-C4'-P energy: -8.872
tors. eta vs tors. theta energy: -14.399
Dist. restrs. and SS energy: 5.725 (S_DIST_RNA)
chem. 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: -223.967066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.967066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.766605 (E_RNA)
where:
Base-Base interactions energy: -165.858
where: short stacking energy: -62.241
Base-Backbone interact. energy: 0.553
local terms energy: -59.462196
where:
bonds (distance) C4'-P energy: -15.074
bonds (distance) P-C4' energy: -16.611
flat angles C4'-P-C4' energy: -13.168
flat angles P-C4'-P energy: -3.592
tors. eta vs tors. theta energy: -11.017
Dist. restrs. and SS energy: 0.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -199.219447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.219447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.603623 (E_RNA)
where:
Base-Base interactions energy: -137.933
where: short stacking energy: -56.860
Base-Backbone interact. energy: -1.268
local terms energy: -66.403285
where:
bonds (distance) C4'-P energy: -13.389
bonds (distance) P-C4' energy: -17.986
flat angles C4'-P-C4' energy: -14.926
flat angles P-C4'-P energy: -2.992
tors. eta vs tors. theta energy: -17.110
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: 8
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -341.864889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.864889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.885629 (E_RNA)
where:
Base-Base interactions energy: -248.043
where: short stacking energy: -100.474
Base-Backbone interact. energy: 0.135
local terms energy: -93.977651
where:
bonds (distance) C4'-P energy: -17.537
bonds (distance) P-C4' energy: -19.876
flat angles C4'-P-C4' energy: -19.213
flat angles P-C4'-P energy: -12.767
tors. eta vs tors. theta energy: -24.584
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: 175
Temperature: 0.964286
Total energy: -328.982251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.982251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.050287 (E_RNA)
where:
Base-Base interactions energy: -234.958
where: short stacking energy: -89.740
Base-Backbone interact. energy: -0.739
local terms energy: -93.353735
where:
bonds (distance) C4'-P energy: -15.824
bonds (distance) P-C4' energy: -20.067
flat angles C4'-P-C4' energy: -22.143
flat angles P-C4'-P energy: -11.372
tors. eta vs tors. theta energy: -23.948
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: 3
=====================================
Write number: 175
Temperature: 1.028571
Total energy: -313.908614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.908614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.102497 (E_RNA)
where:
Base-Base interactions energy: -224.131
where: short stacking energy: -86.594
Base-Backbone interact. energy: 0.978
local terms energy: -90.949281
where:
bonds (distance) C4'-P energy: -15.653
bonds (distance) P-C4' energy: -19.759
flat angles C4'-P-C4' energy: -15.395
flat angles P-C4'-P energy: -16.315
tors. eta vs tors. theta energy: -23.828
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 175
Temperature: 1.092857
Total energy: -262.099656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.099656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.335799 (E_RNA)
where:
Base-Base interactions energy: -177.236
where: short stacking energy: -67.025
Base-Backbone interact. energy: -0.087
local terms energy: -85.012729
where:
bonds (distance) C4'-P energy: -18.858
bonds (distance) P-C4' energy: -20.803
flat angles C4'-P-C4' energy: -17.775
flat angles P-C4'-P energy: -14.963
tors. eta vs tors. theta energy: -12.613
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: 4
=====================================
Write number: 175
Temperature: 1.157143
Total energy: -269.448318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.448318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.623597 (E_RNA)
where:
Base-Base interactions energy: -195.503
where: short stacking energy: -78.267
Base-Backbone interact. energy: -0.219
local terms energy: -73.901191
where:
bonds (distance) C4'-P energy: -12.778
bonds (distance) P-C4' energy: -15.158
flat angles C4'-P-C4' energy: -19.808
flat angles P-C4'-P energy: -10.666
tors. eta vs tors. theta energy: -15.493
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: 2
=====================================
Write number: 175
Temperature: 1.221429
Total energy: -252.275535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.275535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.461487 (E_RNA)
where:
Base-Base interactions energy: -173.154
where: short stacking energy: -57.690
Base-Backbone interact. energy: -1.170
local terms energy: -78.137923
where:
bonds (distance) C4'-P energy: -18.652
bonds (distance) P-C4' energy: -23.476
flat angles C4'-P-C4' energy: -12.455
flat angles P-C4'-P energy: -13.683
tors. eta vs tors. theta energy: -9.872
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 175
Temperature: 1.285714
Total energy: -243.550799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.550799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.191557 (E_RNA)
where:
Base-Base interactions energy: -167.842
where: short stacking energy: -66.419
Base-Backbone interact. energy: -1.147
local terms energy: -79.202872
where:
bonds (distance) C4'-P energy: -16.987
bonds (distance) P-C4' energy: -15.324
flat angles C4'-P-C4' energy: -19.600
flat angles P-C4'-P energy: -13.804
tors. eta vs tors. theta energy: -13.487
Dist. restrs. and SS energy: 4.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -187.909875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.909875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.278184 (E_RNA)
where:
Base-Base interactions energy: -124.190
where: short stacking energy: -55.732
Base-Backbone interact. energy: -0.953
local terms energy: -68.135821
where:
bonds (distance) C4'-P energy: -10.451
bonds (distance) P-C4' energy: -15.486
flat angles C4'-P-C4' energy: -19.995
flat angles P-C4'-P energy: -10.213
tors. eta vs tors. theta energy: -11.991
Dist. restrs. and SS energy: 5.368 (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: 8
=====================================
Write number: 176
Temperature: 0.900000
Total energy: -344.053214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.053214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.080786 (E_RNA)
where:
Base-Base interactions energy: -249.629
where: short stacking energy: -97.054
Base-Backbone interact. energy: -0.168
local terms energy: -94.283628
where:
bonds (distance) C4'-P energy: -13.965
bonds (distance) P-C4' energy: -19.090
flat angles C4'-P-C4' energy: -21.902
flat angles P-C4'-P energy: -13.159
tors. eta vs tors. theta energy: -26.167
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: 1
=====================================
Write number: 176
Temperature: 0.964286
Total energy: -319.657494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.657494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.940788 (E_RNA)
where:
Base-Base interactions energy: -223.021
where: short stacking energy: -82.795
Base-Backbone interact. energy: -0.739
local terms energy: -96.180212
where:
bonds (distance) C4'-P energy: -20.395
bonds (distance) P-C4' energy: -17.542
flat angles C4'-P-C4' energy: -21.915
flat angles P-C4'-P energy: -13.257
tors. eta vs tors. theta energy: -23.071
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 176
Temperature: 1.028571
Total energy: -318.476455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.476455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.546026 (E_RNA)
where:
Base-Base interactions energy: -233.330
where: short stacking energy: -96.680
Base-Backbone interact. energy: -0.504
local terms energy: -84.712523
where:
bonds (distance) C4'-P energy: -12.542
bonds (distance) P-C4' energy: -18.608
flat angles C4'-P-C4' energy: -20.596
flat angles P-C4'-P energy: -10.486
tors. eta vs tors. theta energy: -22.481
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: 176
Temperature: 1.092857
Total energy: -260.986135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.986135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.165103 (E_RNA)
where:
Base-Base interactions energy: -172.280
where: short stacking energy: -60.827
Base-Backbone interact. energy: -0.132
local terms energy: -88.753749
where:
bonds (distance) C4'-P energy: -17.587
bonds (distance) P-C4' energy: -12.896
flat angles C4'-P-C4' energy: -22.503
flat angles P-C4'-P energy: -18.602
tors. eta vs tors. theta energy: -17.166
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: 4
=====================================
Write number: 176
Temperature: 1.157143
Total energy: -260.710116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.710116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.718647 (E_RNA)
where:
Base-Base interactions energy: -187.750
where: short stacking energy: -78.564
Base-Backbone interact. energy: -0.079
local terms energy: -72.889846
where:
bonds (distance) C4'-P energy: -13.242
bonds (distance) P-C4' energy: -22.252
flat angles C4'-P-C4' energy: -16.666
flat angles P-C4'-P energy: -7.172
tors. eta vs tors. theta energy: -13.558
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: 6, replica: 2
=====================================
Write number: 176
Temperature: 1.221429
Total energy: -243.274890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.274890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.527357 (E_RNA)
where:
Base-Base interactions energy: -171.522
where: short stacking energy: -62.417
Base-Backbone interact. energy: -2.114
local terms energy: -69.891141
where:
bonds (distance) C4'-P energy: -14.984
bonds (distance) P-C4' energy: -18.457
flat angles C4'-P-C4' energy: -12.124
flat angles P-C4'-P energy: -12.337
tors. eta vs tors. theta energy: -11.990
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: 6
=====================================
Write number: 176
Temperature: 1.285714
Total energy: -206.542898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.542898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.967358 (E_RNA)
where:
Base-Base interactions energy: -151.074
where: short stacking energy: -60.467
Base-Backbone interact. energy: -0.158
local terms energy: -72.736134
where:
bonds (distance) C4'-P energy: -15.551
bonds (distance) P-C4' energy: -16.114
flat angles C4'-P-C4' energy: -10.582
flat angles P-C4'-P energy: -16.085
tors. eta vs tors. theta energy: -14.404
Dist. restrs. and SS energy: 17.424 (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: 5
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -222.103142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.103142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.239498 (E_RNA)
where:
Base-Base interactions energy: -141.043
where: short stacking energy: -55.269
Base-Backbone interact. energy: -1.386
local terms energy: -83.811415
where:
bonds (distance) C4'-P energy: -14.553
bonds (distance) P-C4' energy: -21.334
flat angles C4'-P-C4' energy: -15.853
flat angles P-C4'-P energy: -15.752
tors. eta vs tors. theta energy: -16.319
Dist. restrs. and SS energy: 4.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -350.351196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.351196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.546198 (E_RNA)
where:
Base-Base interactions energy: -255.042
where: short stacking energy: -102.452
Base-Backbone interact. energy: 0.266
local terms energy: -95.770991
where:
bonds (distance) C4'-P energy: -15.738
bonds (distance) P-C4' energy: -21.172
flat angles C4'-P-C4' energy: -20.882
flat angles P-C4'-P energy: -13.158
tors. eta vs tors. theta energy: -24.820
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: 3
=====================================
Write number: 177
Temperature: 0.964286
Total energy: -326.240702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.240702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.415448 (E_RNA)
where:
Base-Base interactions energy: -227.308
where: short stacking energy: -97.293
Base-Backbone interact. energy: -0.793
local terms energy: -98.315153
where:
bonds (distance) C4'-P energy: -17.636
bonds (distance) P-C4' energy: -22.408
flat angles C4'-P-C4' energy: -19.236
flat angles P-C4'-P energy: -16.304
tors. eta vs tors. theta energy: -22.730
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: 177
Temperature: 1.028571
Total energy: -313.685250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.685250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.845444 (E_RNA)
where:
Base-Base interactions energy: -221.247
where: short stacking energy: -85.320
Base-Backbone interact. energy: -0.776
local terms energy: -91.822226
where:
bonds (distance) C4'-P energy: -12.972
bonds (distance) P-C4' energy: -21.267
flat angles C4'-P-C4' energy: -19.188
flat angles P-C4'-P energy: -16.102
tors. eta vs tors. theta energy: -22.294
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: 4
=====================================
Write number: 177
Temperature: 1.092857
Total energy: -281.402326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.402326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.498405 (E_RNA)
where:
Base-Base interactions energy: -202.243
where: short stacking energy: -79.718
Base-Backbone interact. energy: 0.419
local terms energy: -79.674740
where:
bonds (distance) C4'-P energy: -19.608
bonds (distance) P-C4' energy: -18.884
flat angles C4'-P-C4' energy: -16.728
flat angles P-C4'-P energy: -11.883
tors. eta vs tors. theta energy: -12.573
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 177
Temperature: 1.157143
Total energy: -271.843446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.843446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.136120 (E_RNA)
where:
Base-Base interactions energy: -183.606
where: short stacking energy: -74.103
Base-Backbone interact. energy: -0.137
local terms energy: -88.393024
where:
bonds (distance) C4'-P energy: -19.457
bonds (distance) P-C4' energy: -19.594
flat angles C4'-P-C4' energy: -20.197
flat angles P-C4'-P energy: -9.313
tors. eta vs tors. theta energy: -19.832
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 177
Temperature: 1.221429
Total energy: -261.398404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.398404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.441268 (E_RNA)
where:
Base-Base interactions energy: -189.463
where: short stacking energy: -66.953
Base-Backbone interact. energy: -0.220
local terms energy: -71.758652
where:
bonds (distance) C4'-P energy: -19.145
bonds (distance) P-C4' energy: -20.080
flat angles C4'-P-C4' energy: -15.771
flat angles P-C4'-P energy: -7.595
tors. eta vs tors. theta energy: -9.168
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: 7, replica: 6
=====================================
Write number: 177
Temperature: 1.285714
Total energy: -203.054105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.054105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.907806 (E_RNA)
where:
Base-Base interactions energy: -151.888
where: short stacking energy: -64.213
Base-Backbone interact. energy: 3.121
local terms energy: -61.141299
where:
bonds (distance) C4'-P energy: -11.117
bonds (distance) P-C4' energy: -14.006
flat angles C4'-P-C4' energy: -14.264
flat angles P-C4'-P energy: -9.884
tors. eta vs tors. theta energy: -11.871
Dist. restrs. and SS energy: 6.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 177
Temperature: 1.350000
Total energy: -210.600465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.600465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.167470 (E_RNA)
where:
Base-Base interactions energy: -140.416
where: short stacking energy: -58.668
Base-Backbone interact. energy: -0.709
local terms energy: -72.042412
where:
bonds (distance) C4'-P energy: -16.739
bonds (distance) P-C4' energy: -17.724
flat angles C4'-P-C4' energy: -17.992
flat angles P-C4'-P energy: -5.534
tors. eta vs tors. theta energy: -14.054
Dist. restrs. and SS energy: 2.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 178
Temperature: 0.900000
Total energy: -340.559118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.559118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.648842 (E_RNA)
where:
Base-Base interactions energy: -244.828
where: short stacking energy: -93.278
Base-Backbone interact. energy: 0.835
local terms energy: -96.655421
where:
bonds (distance) C4'-P energy: -19.478
bonds (distance) P-C4' energy: -16.337
flat angles C4'-P-C4' energy: -21.294
flat angles P-C4'-P energy: -13.587
tors. eta vs tors. theta energy: -25.960
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: 3
=====================================
Write number: 178
Temperature: 0.964286
Total energy: -324.253697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.253697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.271917 (E_RNA)
where:
Base-Base interactions energy: -228.118
where: short stacking energy: -82.332
Base-Backbone interact. energy: 1.283
local terms energy: -97.437093
where:
bonds (distance) C4'-P energy: -18.947
bonds (distance) P-C4' energy: -19.369
flat angles C4'-P-C4' energy: -19.990
flat angles P-C4'-P energy: -14.983
tors. eta vs tors. theta energy: -24.148
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: 178
Temperature: 1.028571
Total energy: -317.884345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.884345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.886242 (E_RNA)
where:
Base-Base interactions energy: -225.343
where: short stacking energy: -88.903
Base-Backbone interact. energy: -0.661
local terms energy: -91.882514
where:
bonds (distance) C4'-P energy: -17.986
bonds (distance) P-C4' energy: -16.348
flat angles C4'-P-C4' energy: -19.950
flat angles P-C4'-P energy: -16.382
tors. eta vs tors. theta energy: -21.215
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: 4
=====================================
Write number: 178
Temperature: 1.092857
Total energy: -275.418565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.418565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.525515 (E_RNA)
where:
Base-Base interactions energy: -198.319
where: short stacking energy: -77.268
Base-Backbone interact. energy: -0.002
local terms energy: -77.204013
where:
bonds (distance) C4'-P energy: -17.286
bonds (distance) P-C4' energy: -15.660
flat angles C4'-P-C4' energy: -18.606
flat angles P-C4'-P energy: -11.233
tors. eta vs tors. theta energy: -14.419
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: 7
=====================================
Write number: 178
Temperature: 1.157143
Total energy: -265.211558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.211558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.468133 (E_RNA)
where:
Base-Base interactions energy: -180.370
where: short stacking energy: -71.924
Base-Backbone interact. energy: -0.596
local terms energy: -84.502136
where:
bonds (distance) C4'-P energy: -17.813
bonds (distance) P-C4' energy: -15.369
flat angles C4'-P-C4' energy: -20.099
flat angles P-C4'-P energy: -10.129
tors. eta vs tors. theta energy: -21.091
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: 2
=====================================
Write number: 178
Temperature: 1.221429
Total energy: -251.024412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.024412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.194528 (E_RNA)
where:
Base-Base interactions energy: -171.889
where: short stacking energy: -66.449
Base-Backbone interact. energy: 2.007
local terms energy: -81.312929
where:
bonds (distance) C4'-P energy: -19.321
bonds (distance) P-C4' energy: -21.933
flat angles C4'-P-C4' energy: -16.124
flat angles P-C4'-P energy: -8.846
tors. eta vs tors. theta energy: -15.089
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: 6
=====================================
Write number: 178
Temperature: 1.285714
Total energy: -193.138022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.138022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.444186 (E_RNA)
where:
Base-Base interactions energy: -137.769
where: short stacking energy: -48.523
Base-Backbone interact. energy: 0.568
local terms energy: -64.242509
where:
bonds (distance) C4'-P energy: -10.524
bonds (distance) P-C4' energy: -21.541
flat angles C4'-P-C4' energy: -14.092
flat angles P-C4'-P energy: -8.476
tors. eta vs tors. theta energy: -9.610
Dist. restrs. and SS energy: 8.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -173.992060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.992060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.412838 (E_RNA)
where:
Base-Base interactions energy: -117.092
where: short stacking energy: -50.075
Base-Backbone interact. energy: -0.538
local terms energy: -62.782579
where:
bonds (distance) C4'-P energy: -12.338
bonds (distance) P-C4' energy: -15.505
flat angles C4'-P-C4' energy: -18.918
flat angles P-C4'-P energy: -9.638
tors. eta vs tors. theta energy: -6.384
Dist. restrs. and SS energy: 6.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 179
Temperature: 0.900000
Total energy: -350.483730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.483730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.483730 (E_RNA)
where:
Base-Base interactions energy: -259.306
where: short stacking energy: -106.397
Base-Backbone interact. energy: -0.362
local terms energy: -90.816517
where:
bonds (distance) C4'-P energy: -17.645
bonds (distance) P-C4' energy: -13.370
flat angles C4'-P-C4' energy: -22.524
flat angles P-C4'-P energy: -12.686
tors. eta vs tors. theta energy: -24.591
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: 179
Temperature: 0.964286
Total energy: -327.626484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.626484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.660783 (E_RNA)
where:
Base-Base interactions energy: -231.387
where: short stacking energy: -85.966
Base-Backbone interact. energy: -0.349
local terms energy: -95.925374
where:
bonds (distance) C4'-P energy: -22.137
bonds (distance) P-C4' energy: -19.099
flat angles C4'-P-C4' energy: -22.192
flat angles P-C4'-P energy: -11.901
tors. eta vs tors. theta energy: -20.596
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 179
Temperature: 1.028571
Total energy: -310.463840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.463840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.463840 (E_RNA)
where:
Base-Base interactions energy: -219.221
where: short stacking energy: -88.096
Base-Backbone interact. energy: 0.775
local terms energy: -92.017761
where:
bonds (distance) C4'-P energy: -17.431
bonds (distance) P-C4' energy: -17.757
flat angles C4'-P-C4' energy: -17.694
flat angles P-C4'-P energy: -17.443
tors. eta vs tors. theta energy: -21.693
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: 4, replica: 7
=====================================
Write number: 179
Temperature: 1.092857
Total energy: -267.780550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.780550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.796908 (E_RNA)
where:
Base-Base interactions energy: -189.928
where: short stacking energy: -77.263
Base-Backbone interact. energy: 0.532
local terms energy: -78.400795
where:
bonds (distance) C4'-P energy: -14.384
bonds (distance) P-C4' energy: -15.815
flat angles C4'-P-C4' energy: -18.211
flat angles P-C4'-P energy: -13.098
tors. eta vs tors. theta energy: -16.893
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: 179
Temperature: 1.157143
Total energy: -274.349252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.349252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.537946 (E_RNA)
where:
Base-Base interactions energy: -203.107
where: short stacking energy: -77.049
Base-Backbone interact. energy: -0.846
local terms energy: -70.584997
where:
bonds (distance) C4'-P energy: -12.328
bonds (distance) P-C4' energy: -19.201
flat angles C4'-P-C4' energy: -18.679
flat angles P-C4'-P energy: -8.584
tors. eta vs tors. theta energy: -11.792
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: 2
=====================================
Write number: 179
Temperature: 1.221429
Total energy: -232.753910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.753910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.867980 (E_RNA)
where:
Base-Base interactions energy: -168.155
where: short stacking energy: -59.121
Base-Backbone interact. energy: 0.075
local terms energy: -64.787822
where:
bonds (distance) C4'-P energy: -11.712
bonds (distance) P-C4' energy: -15.132
flat angles C4'-P-C4' energy: -15.053
flat angles P-C4'-P energy: -12.089
tors. eta vs tors. theta energy: -10.801
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: 179
Temperature: 1.285714
Total energy: -194.077529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.077529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.810647 (E_RNA)
where:
Base-Base interactions energy: -131.500
where: short stacking energy: -48.577
Base-Backbone interact. energy: -0.495
local terms energy: -69.815594
where:
bonds (distance) C4'-P energy: -15.431
bonds (distance) P-C4' energy: -20.330
flat angles C4'-P-C4' energy: -16.320
flat angles P-C4'-P energy: -10.875
tors. eta vs tors. theta energy: -6.860
Dist. restrs. and SS energy: 7.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 179
Temperature: 1.350000
Total energy: -189.444433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.444433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.147615 (E_RNA)
where:
Base-Base interactions energy: -124.101
where: short stacking energy: -50.873
Base-Backbone interact. energy: -0.480
local terms energy: -72.567125
where:
bonds (distance) C4'-P energy: -22.200
bonds (distance) P-C4' energy: -18.917
flat angles C4'-P-C4' energy: -18.691
flat angles P-C4'-P energy: -4.223
tors. eta vs tors. theta energy: -8.536
Dist. restrs. and SS energy: 7.703 (S_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: -346.606918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.606918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.609828 (E_RNA)
where:
Base-Base interactions energy: -251.196
where: short stacking energy: -98.359
Base-Backbone interact. energy: -0.573
local terms energy: -94.840504
where:
bonds (distance) C4'-P energy: -20.065
bonds (distance) P-C4' energy: -18.565
flat angles C4'-P-C4' energy: -21.080
flat angles P-C4'-P energy: -13.168
tors. eta vs tors. theta energy: -21.963
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: 3
=====================================
Write number: 180
Temperature: 0.964286
Total energy: -324.026104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.026104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.248192 (E_RNA)
where:
Base-Base interactions energy: -228.485
where: short stacking energy: -91.325
Base-Backbone interact. energy: -0.285
local terms energy: -95.478323
where:
bonds (distance) C4'-P energy: -15.621
bonds (distance) P-C4' energy: -21.259
flat angles C4'-P-C4' energy: -19.441
flat angles P-C4'-P energy: -15.491
tors. eta vs tors. theta energy: -23.667
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: 1
=====================================
Write number: 180
Temperature: 1.028571
Total energy: -315.154511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.154511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.460161 (E_RNA)
where:
Base-Base interactions energy: -221.838
where: short stacking energy: -86.040
Base-Backbone interact. energy: -0.518
local terms energy: -93.104018
where:
bonds (distance) C4'-P energy: -18.555
bonds (distance) P-C4' energy: -21.855
flat angles C4'-P-C4' energy: -20.444
flat angles P-C4'-P energy: -11.819
tors. eta vs tors. theta energy: -20.431
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 180
Temperature: 1.092857
Total energy: -266.532089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.532089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.563997 (E_RNA)
where:
Base-Base interactions energy: -189.275
where: short stacking energy: -67.418
Base-Backbone interact. energy: -0.446
local terms energy: -76.843615
where:
bonds (distance) C4'-P energy: -14.838
bonds (distance) P-C4' energy: -17.913
flat angles C4'-P-C4' energy: -16.777
flat angles P-C4'-P energy: -15.173
tors. eta vs tors. theta energy: -12.142
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: 4
=====================================
Write number: 180
Temperature: 1.157143
Total energy: -274.358564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.358564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.845163 (E_RNA)
where:
Base-Base interactions energy: -193.962
where: short stacking energy: -73.331
Base-Backbone interact. energy: 0.442
local terms energy: -81.325509
where:
bonds (distance) C4'-P energy: -17.253
bonds (distance) P-C4' energy: -17.585
flat angles C4'-P-C4' energy: -16.155
flat angles P-C4'-P energy: -11.506
tors. eta vs tors. theta energy: -18.827
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 180
Temperature: 1.221429
Total energy: -248.516331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.516331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.014992 (E_RNA)
where:
Base-Base interactions energy: -167.193
where: short stacking energy: -70.342
Base-Backbone interact. energy: -0.465
local terms energy: -81.356687
where:
bonds (distance) C4'-P energy: -20.627
bonds (distance) P-C4' energy: -16.214
flat angles C4'-P-C4' energy: -19.014
flat angles P-C4'-P energy: -8.981
tors. eta vs tors. theta energy: -16.521
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: 7, replica: 5
=====================================
Write number: 180
Temperature: 1.285714
Total energy: -190.687711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.687711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.214342 (E_RNA)
where:
Base-Base interactions energy: -137.230
where: short stacking energy: -55.960
Base-Backbone interact. energy: -0.123
local terms energy: -60.861213
where:
bonds (distance) C4'-P energy: -15.575
bonds (distance) P-C4' energy: -15.238
flat angles C4'-P-C4' energy: -19.050
flat angles P-C4'-P energy: -7.000
tors. eta vs tors. theta energy: -3.998
Dist. restrs. and SS energy: 7.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -180.726183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.726183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.445865 (E_RNA)
where:
Base-Base interactions energy: -128.311
where: short stacking energy: -48.082
Base-Backbone interact. energy: -1.208
local terms energy: -54.927036
where:
bonds (distance) C4'-P energy: -19.655
bonds (distance) P-C4' energy: -17.087
flat angles C4'-P-C4' energy: -10.273
flat angles P-C4'-P energy: -3.377
tors. eta vs tors. theta energy: -4.535
Dist. restrs. and SS energy: 3.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 181
Temperature: 0.900000
Total energy: -338.903340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.903340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.036579 (E_RNA)
where:
Base-Base interactions energy: -246.189
where: short stacking energy: -95.384
Base-Backbone interact. energy: -0.291
local terms energy: -92.556580
where:
bonds (distance) C4'-P energy: -17.542
bonds (distance) P-C4' energy: -17.657
flat angles C4'-P-C4' energy: -20.592
flat angles P-C4'-P energy: -12.230
tors. eta vs tors. theta energy: -24.535
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: 3
=====================================
Write number: 181
Temperature: 0.964286
Total energy: -321.745659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.745659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.811338 (E_RNA)
where:
Base-Base interactions energy: -227.531
where: short stacking energy: -94.101
Base-Backbone interact. energy: -1.002
local terms energy: -93.277805
where:
bonds (distance) C4'-P energy: -15.239
bonds (distance) P-C4' energy: -22.995
flat angles C4'-P-C4' energy: -19.056
flat angles P-C4'-P energy: -13.765
tors. eta vs tors. theta energy: -22.223
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: 1
=====================================
Write number: 181
Temperature: 1.028571
Total energy: -312.348023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.348023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.405162 (E_RNA)
where:
Base-Base interactions energy: -225.053
where: short stacking energy: -84.521
Base-Backbone interact. energy: -1.567
local terms energy: -85.784943
where:
bonds (distance) C4'-P energy: -16.209
bonds (distance) P-C4' energy: -16.079
flat angles C4'-P-C4' energy: -20.424
flat angles P-C4'-P energy: -13.756
tors. eta vs tors. theta energy: -19.317
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: 4
=====================================
Write number: 181
Temperature: 1.092857
Total energy: -275.500068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.500068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.556404 (E_RNA)
where:
Base-Base interactions energy: -191.993
where: short stacking energy: -72.489
Base-Backbone interact. energy: -1.117
local terms energy: -82.445565
where:
bonds (distance) C4'-P energy: -15.394
bonds (distance) P-C4' energy: -21.259
flat angles C4'-P-C4' energy: -17.738
flat angles P-C4'-P energy: -13.192
tors. eta vs tors. theta energy: -14.862
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: 181
Temperature: 1.157143
Total energy: -268.535118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.535118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.605078 (E_RNA)
where:
Base-Base interactions energy: -197.935
where: short stacking energy: -73.046
Base-Backbone interact. energy: 5.230
local terms energy: -75.900014
where:
bonds (distance) C4'-P energy: -16.003
bonds (distance) P-C4' energy: -14.798
flat angles C4'-P-C4' energy: -15.582
flat angles P-C4'-P energy: -13.012
tors. eta vs tors. theta energy: -16.506
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: 6, replica: 5
=====================================
Write number: 181
Temperature: 1.221429
Total energy: -219.696045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.696045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.008831 (E_RNA)
where:
Base-Base interactions energy: -155.712
where: short stacking energy: -67.528
Base-Backbone interact. energy: 0.389
local terms energy: -65.686238
where:
bonds (distance) C4'-P energy: -18.261
bonds (distance) P-C4' energy: -13.990
flat angles C4'-P-C4' energy: -13.506
flat angles P-C4'-P energy: -8.737
tors. eta vs tors. theta energy: -11.192
Dist. restrs. and SS energy: 1.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 181
Temperature: 1.285714
Total energy: -236.051778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.051778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.223673 (E_RNA)
where:
Base-Base interactions energy: -156.333
where: short stacking energy: -56.872
Base-Backbone interact. energy: -0.161
local terms energy: -79.729069
where:
bonds (distance) C4'-P energy: -18.981
bonds (distance) P-C4' energy: -16.637
flat angles C4'-P-C4' energy: -21.514
flat angles P-C4'-P energy: -9.441
tors. eta vs tors. theta energy: -13.155
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: 6
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -211.624738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.624738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.005842 (E_RNA)
where:
Base-Base interactions energy: -152.066
where: short stacking energy: -65.287
Base-Backbone interact. energy: -0.155
local terms energy: -60.784880
where:
bonds (distance) C4'-P energy: -16.043
bonds (distance) P-C4' energy: -13.432
flat angles C4'-P-C4' energy: -7.108
flat angles P-C4'-P energy: -14.034
tors. eta vs tors. theta energy: -10.167
Dist. restrs. and SS energy: 1.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -334.980543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.980543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.094493 (E_RNA)
where:
Base-Base interactions energy: -238.558
where: short stacking energy: -98.635
Base-Backbone interact. energy: -0.494
local terms energy: -96.043021
where:
bonds (distance) C4'-P energy: -14.837
bonds (distance) P-C4' energy: -16.322
flat angles C4'-P-C4' energy: -21.443
flat angles P-C4'-P energy: -16.563
tors. eta vs tors. theta energy: -26.878
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 182
Temperature: 0.964286
Total energy: -335.718922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.718922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.915612 (E_RNA)
where:
Base-Base interactions energy: -243.929
where: short stacking energy: -97.594
Base-Backbone interact. energy: -0.707
local terms energy: -91.280172
where:
bonds (distance) C4'-P energy: -17.551
bonds (distance) P-C4' energy: -17.409
flat angles C4'-P-C4' energy: -18.805
flat angles P-C4'-P energy: -14.017
tors. eta vs tors. theta energy: -23.498
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: 182
Temperature: 1.028571
Total energy: -298.157845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.157845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.367054 (E_RNA)
where:
Base-Base interactions energy: -213.362
where: short stacking energy: -83.576
Base-Backbone interact. energy: -0.248
local terms energy: -84.756531
where:
bonds (distance) C4'-P energy: -20.243
bonds (distance) P-C4' energy: -19.408
flat angles C4'-P-C4' energy: -14.134
flat angles P-C4'-P energy: -10.783
tors. eta vs tors. theta energy: -20.190
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 182
Temperature: 1.092857
Total energy: -310.736672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.736672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.792660 (E_RNA)
where:
Base-Base interactions energy: -219.517
where: short stacking energy: -90.628
Base-Backbone interact. energy: -1.484
local terms energy: -89.791435
where:
bonds (distance) C4'-P energy: -11.693
bonds (distance) P-C4' energy: -21.186
flat angles C4'-P-C4' energy: -20.463
flat angles P-C4'-P energy: -11.567
tors. eta vs tors. theta energy: -24.883
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: 182
Temperature: 1.157143
Total energy: -278.264639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.264639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.610290 (E_RNA)
where:
Base-Base interactions energy: -195.183
where: short stacking energy: -75.550
Base-Backbone interact. energy: -0.161
local terms energy: -83.266750
where:
bonds (distance) C4'-P energy: -18.416
bonds (distance) P-C4' energy: -17.307
flat angles C4'-P-C4' energy: -20.436
flat angles P-C4'-P energy: -11.218
tors. eta vs tors. theta energy: -15.889
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: 5
=====================================
Write number: 182
Temperature: 1.221429
Total energy: -202.058911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.058911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.291601 (E_RNA)
where:
Base-Base interactions energy: -133.328
where: short stacking energy: -53.626
Base-Backbone interact. energy: -0.106
local terms energy: -74.856989
where:
bonds (distance) C4'-P energy: -19.103
bonds (distance) P-C4' energy: -16.164
flat angles C4'-P-C4' energy: -18.414
flat angles P-C4'-P energy: -9.379
tors. eta vs tors. theta energy: -11.797
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: 7, replica: 6
=====================================
Write number: 182
Temperature: 1.285714
Total energy: -203.714368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.714368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.998891 (E_RNA)
where:
Base-Base interactions energy: -139.173
where: short stacking energy: -54.917
Base-Backbone interact. energy: -0.255
local terms energy: -67.570024
where:
bonds (distance) C4'-P energy: -15.330
bonds (distance) P-C4' energy: -12.820
flat angles C4'-P-C4' energy: -18.696
flat angles P-C4'-P energy: -12.204
tors. eta vs tors. theta energy: -8.519
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: 8, replica: 2
=====================================
Write number: 182
Temperature: 1.350000
Total energy: -207.698006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.698006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.958098 (E_RNA)
where:
Base-Base interactions energy: -141.352
where: short stacking energy: -54.659
Base-Backbone interact. energy: -0.625
local terms energy: -65.981505
where:
bonds (distance) C4'-P energy: -18.039
bonds (distance) P-C4' energy: -21.859
flat angles C4'-P-C4' energy: -6.627
flat angles P-C4'-P energy: -10.020
tors. eta vs tors. theta energy: -9.436
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: 1, replica: 3
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -345.000917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.000917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.011185 (E_RNA)
where:
Base-Base interactions energy: -247.414
where: short stacking energy: -107.071
Base-Backbone interact. energy: -0.523
local terms energy: -97.074136
where:
bonds (distance) C4'-P energy: -17.200
bonds (distance) P-C4' energy: -20.477
flat angles C4'-P-C4' energy: -22.157
flat angles P-C4'-P energy: -11.239
tors. eta vs tors. theta energy: -26.001
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 183
Temperature: 0.964286
Total energy: -337.825592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.825592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.957546 (E_RNA)
where:
Base-Base interactions energy: -242.647
where: short stacking energy: -95.878
Base-Backbone interact. energy: -0.465
local terms energy: -94.845840
where:
bonds (distance) C4'-P energy: -17.855
bonds (distance) P-C4' energy: -17.686
flat angles C4'-P-C4' energy: -20.066
flat angles P-C4'-P energy: -15.619
tors. eta vs tors. theta energy: -23.619
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 183
Temperature: 1.028571
Total energy: -287.333227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.333227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.463485 (E_RNA)
where:
Base-Base interactions energy: -200.263
where: short stacking energy: -78.317
Base-Backbone interact. energy: -0.319
local terms energy: -86.880830
where:
bonds (distance) C4'-P energy: -15.221
bonds (distance) P-C4' energy: -19.445
flat angles C4'-P-C4' energy: -20.687
flat angles P-C4'-P energy: -12.888
tors. eta vs tors. theta energy: -18.641
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: 7
=====================================
Write number: 183
Temperature: 1.092857
Total energy: -299.673368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.673368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.968549 (E_RNA)
where:
Base-Base interactions energy: -215.668
where: short stacking energy: -82.038
Base-Backbone interact. energy: -0.782
local terms energy: -83.518597
where:
bonds (distance) C4'-P energy: -14.723
bonds (distance) P-C4' energy: -19.080
flat angles C4'-P-C4' energy: -18.324
flat angles P-C4'-P energy: -10.976
tors. eta vs tors. theta energy: -20.416
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 183
Temperature: 1.157143
Total energy: -302.366972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.366972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.506591 (E_RNA)
where:
Base-Base interactions energy: -211.054
where: short stacking energy: -74.133
Base-Backbone interact. energy: -1.124
local terms energy: -90.328579
where:
bonds (distance) C4'-P energy: -15.998
bonds (distance) P-C4' energy: -22.626
flat angles C4'-P-C4' energy: -17.159
flat angles P-C4'-P energy: -14.527
tors. eta vs tors. theta energy: -20.018
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: 5
=====================================
Write number: 183
Temperature: 1.221429
Total energy: -226.477916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.477916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.873425 (E_RNA)
where:
Base-Base interactions energy: -150.904
where: short stacking energy: -70.035
Base-Backbone interact. energy: -0.623
local terms energy: -81.346583
where:
bonds (distance) C4'-P energy: -19.897
bonds (distance) P-C4' energy: -18.065
flat angles C4'-P-C4' energy: -19.849
flat angles P-C4'-P energy: -8.006
tors. eta vs tors. theta energy: -15.530
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: 6
=====================================
Write number: 183
Temperature: 1.285714
Total energy: -225.024076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.024076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.026914 (E_RNA)
where:
Base-Base interactions energy: -153.891
where: short stacking energy: -61.388
Base-Backbone interact. energy: -1.593
local terms energy: -70.543026
where:
bonds (distance) C4'-P energy: -11.714
bonds (distance) P-C4' energy: -18.495
flat angles C4'-P-C4' energy: -16.286
flat angles P-C4'-P energy: -11.341
tors. eta vs tors. theta energy: -12.706
Dist. restrs. and SS energy: 1.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -215.982791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.982791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.677013 (E_RNA)
where:
Base-Base interactions energy: -150.809
where: short stacking energy: -56.144
Base-Backbone interact. energy: -1.050
local terms energy: -64.817599
where:
bonds (distance) C4'-P energy: -14.991
bonds (distance) P-C4' energy: -12.408
flat angles C4'-P-C4' energy: -16.931
flat angles P-C4'-P energy: -14.389
tors. eta vs tors. theta energy: -6.099
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: 1, replica: 8
=====================================
Write number: 184
Temperature: 0.900000
Total energy: -337.574748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.574748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.649553 (E_RNA)
where:
Base-Base interactions energy: -241.751
where: short stacking energy: -101.969
Base-Backbone interact. energy: -1.107
local terms energy: -94.791026
where:
bonds (distance) C4'-P energy: -19.196
bonds (distance) P-C4' energy: -15.129
flat angles C4'-P-C4' energy: -20.490
flat angles P-C4'-P energy: -13.291
tors. eta vs tors. theta energy: -26.685
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: 3
=====================================
Write number: 184
Temperature: 0.964286
Total energy: -329.109157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.109157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.225471 (E_RNA)
where:
Base-Base interactions energy: -231.551
where: short stacking energy: -93.945
Base-Backbone interact. energy: -0.901
local terms energy: -96.773277
where:
bonds (distance) C4'-P energy: -18.118
bonds (distance) P-C4' energy: -20.902
flat angles C4'-P-C4' energy: -15.583
flat angles P-C4'-P energy: -16.630
tors. eta vs tors. theta energy: -25.539
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: 7
=====================================
Write number: 184
Temperature: 1.028571
Total energy: -301.307689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.307689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.505951 (E_RNA)
where:
Base-Base interactions energy: -214.966
where: short stacking energy: -78.753
Base-Backbone interact. energy: 1.158
local terms energy: -87.697864
where:
bonds (distance) C4'-P energy: -18.382
bonds (distance) P-C4' energy: -15.949
flat angles C4'-P-C4' energy: -21.731
flat angles P-C4'-P energy: -13.379
tors. eta vs tors. theta energy: -18.257
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: 4
=====================================
Write number: 184
Temperature: 1.092857
Total energy: -295.980568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.980568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.998760 (E_RNA)
where:
Base-Base interactions energy: -213.336
where: short stacking energy: -87.630
Base-Backbone interact. energy: 4.989
local terms energy: -87.652103
where:
bonds (distance) C4'-P energy: -17.235
bonds (distance) P-C4' energy: -13.748
flat angles C4'-P-C4' energy: -20.394
flat angles P-C4'-P energy: -13.324
tors. eta vs tors. theta energy: -22.951
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: 1
=====================================
Write number: 184
Temperature: 1.157143
Total energy: -313.527330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.527330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.837369 (E_RNA)
where:
Base-Base interactions energy: -220.225
where: short stacking energy: -90.462
Base-Backbone interact. energy: -1.004
local terms energy: -92.608967
where:
bonds (distance) C4'-P energy: -13.712
bonds (distance) P-C4' energy: -17.553
flat angles C4'-P-C4' energy: -21.286
flat angles P-C4'-P energy: -16.983
tors. eta vs tors. theta energy: -23.075
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: 5
=====================================
Write number: 184
Temperature: 1.221429
Total energy: -223.864774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.864774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.868522 (E_RNA)
where:
Base-Base interactions energy: -154.107
where: short stacking energy: -70.101
Base-Backbone interact. energy: -0.664
local terms energy: -75.097594
where:
bonds (distance) C4'-P energy: -11.631
bonds (distance) P-C4' energy: -21.349
flat angles C4'-P-C4' energy: -15.195
flat angles P-C4'-P energy: -6.768
tors. eta vs tors. theta energy: -20.155
Dist. restrs. and SS energy: 6.004 (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: 6
=====================================
Write number: 184
Temperature: 1.285714
Total energy: -226.334900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.334900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.537856 (E_RNA)
where:
Base-Base interactions energy: -162.902
where: short stacking energy: -54.380
Base-Backbone interact. energy: -0.897
local terms energy: -65.739166
where:
bonds (distance) C4'-P energy: -15.265
bonds (distance) P-C4' energy: -14.732
flat angles C4'-P-C4' energy: -14.371
flat angles P-C4'-P energy: -6.888
tors. eta vs tors. theta energy: -14.484
Dist. restrs. and SS energy: 3.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 184
Temperature: 1.350000
Total energy: -222.067254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.067254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.707942 (E_RNA)
where:
Base-Base interactions energy: -153.726
where: short stacking energy: -58.174
Base-Backbone interact. energy: -0.384
local terms energy: -70.597995
where:
bonds (distance) C4'-P energy: -9.804
bonds (distance) P-C4' energy: -21.384
flat angles C4'-P-C4' energy: -16.138
flat angles P-C4'-P energy: -10.400
tors. eta vs tors. theta energy: -12.872
Dist. restrs. and SS energy: 2.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 185
Temperature: 0.900000
Total energy: -332.352943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.352943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.442434 (E_RNA)
where:
Base-Base interactions energy: -244.290
where: short stacking energy: -97.327
Base-Backbone interact. energy: -0.484
local terms energy: -87.668259
where:
bonds (distance) C4'-P energy: -12.740
bonds (distance) P-C4' energy: -17.861
flat angles C4'-P-C4' energy: -19.283
flat angles P-C4'-P energy: -12.811
tors. eta vs tors. theta energy: -24.973
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: 3
=====================================
Write number: 185
Temperature: 0.964286
Total energy: -342.786385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.786385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.845030 (E_RNA)
where:
Base-Base interactions energy: -247.329
where: short stacking energy: -102.581
Base-Backbone interact. energy: -0.230
local terms energy: -95.286140
where:
bonds (distance) C4'-P energy: -21.848
bonds (distance) P-C4' energy: -19.886
flat angles C4'-P-C4' energy: -16.401
flat angles P-C4'-P energy: -11.728
tors. eta vs tors. theta energy: -25.423
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: 185
Temperature: 1.028571
Total energy: -287.778431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.778431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.169603 (E_RNA)
where:
Base-Base interactions energy: -206.501
where: short stacking energy: -79.362
Base-Backbone interact. energy: 0.587
local terms energy: -82.255792
where:
bonds (distance) C4'-P energy: -14.915
bonds (distance) P-C4' energy: -16.328
flat angles C4'-P-C4' energy: -20.024
flat angles P-C4'-P energy: -13.000
tors. eta vs tors. theta energy: -17.988
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 185
Temperature: 1.092857
Total energy: -308.421809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.421809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.708835 (E_RNA)
where:
Base-Base interactions energy: -220.415
where: short stacking energy: -85.638
Base-Backbone interact. energy: -0.321
local terms energy: -87.972566
where:
bonds (distance) C4'-P energy: -13.864
bonds (distance) P-C4' energy: -20.647
flat angles C4'-P-C4' energy: -16.615
flat angles P-C4'-P energy: -13.496
tors. eta vs tors. theta energy: -23.350
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: 4
=====================================
Write number: 185
Temperature: 1.157143
Total energy: -289.603971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.603971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.843171 (E_RNA)
where:
Base-Base interactions energy: -205.755
where: short stacking energy: -76.972
Base-Backbone interact. energy: -0.429
local terms energy: -83.659058
where:
bonds (distance) C4'-P energy: -16.189
bonds (distance) P-C4' energy: -14.385
flat angles C4'-P-C4' energy: -18.398
flat angles P-C4'-P energy: -12.524
tors. eta vs tors. theta energy: -22.164
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: 6, replica: 6
=====================================
Write number: 185
Temperature: 1.221429
Total energy: -234.228874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.228874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.848676 (E_RNA)
where:
Base-Base interactions energy: -162.569
where: short stacking energy: -66.282
Base-Backbone interact. energy: -0.327
local terms energy: -74.952456
where:
bonds (distance) C4'-P energy: -19.649
bonds (distance) P-C4' energy: -16.770
flat angles C4'-P-C4' energy: -15.684
flat angles P-C4'-P energy: -12.669
tors. eta vs tors. theta energy: -10.180
Dist. restrs. and SS energy: 3.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 185
Temperature: 1.285714
Total energy: -205.182828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.182828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.986560 (E_RNA)
where:
Base-Base interactions energy: -134.068
where: short stacking energy: -51.984
Base-Backbone interact. energy: 0.435
local terms energy: -72.352780
where:
bonds (distance) C4'-P energy: -12.388
bonds (distance) P-C4' energy: -14.036
flat angles C4'-P-C4' energy: -16.933
flat angles P-C4'-P energy: -15.435
tors. eta vs tors. theta energy: -13.560
Dist. restrs. and SS energy: 0.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -211.645063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.645063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.104327 (E_RNA)
where:
Base-Base interactions energy: -145.053
where: short stacking energy: -52.296
Base-Backbone interact. energy: -1.250
local terms energy: -65.801371
where:
bonds (distance) C4'-P energy: -17.895
bonds (distance) P-C4' energy: -13.266
flat angles C4'-P-C4' energy: -12.331
flat angles P-C4'-P energy: -9.745
tors. eta vs tors. theta energy: -12.564
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: 1, replica: 8
=====================================
Write number: 186
Temperature: 0.900000
Total energy: -338.341183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.341183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.411938 (E_RNA)
where:
Base-Base interactions energy: -246.493
where: short stacking energy: -93.077
Base-Backbone interact. energy: 0.587
local terms energy: -92.506671
where:
bonds (distance) C4'-P energy: -20.416
bonds (distance) P-C4' energy: -18.187
flat angles C4'-P-C4' energy: -18.016
flat angles P-C4'-P energy: -10.273
tors. eta vs tors. theta energy: -25.615
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 186
Temperature: 0.964286
Total energy: -331.644940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.644940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.720890 (E_RNA)
where:
Base-Base interactions energy: -235.330
where: short stacking energy: -96.881
Base-Backbone interact. energy: 0.716
local terms energy: -97.107032
where:
bonds (distance) C4'-P energy: -20.456
bonds (distance) P-C4' energy: -17.565
flat angles C4'-P-C4' energy: -18.452
flat angles P-C4'-P energy: -15.406
tors. eta vs tors. theta energy: -25.228
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: 186
Temperature: 1.028571
Total energy: -323.561698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.561698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.622718 (E_RNA)
where:
Base-Base interactions energy: -233.659
where: short stacking energy: -95.310
Base-Backbone interact. energy: -0.217
local terms energy: -89.746069
where:
bonds (distance) C4'-P energy: -13.552
bonds (distance) P-C4' energy: -18.411
flat angles C4'-P-C4' energy: -19.084
flat angles P-C4'-P energy: -13.913
tors. eta vs tors. theta energy: -24.785
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 186
Temperature: 1.092857
Total energy: -287.140938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.140938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.370147 (E_RNA)
where:
Base-Base interactions energy: -205.529
where: short stacking energy: -86.160
Base-Backbone interact. energy: -0.949
local terms energy: -80.892121
where:
bonds (distance) C4'-P energy: -12.119
bonds (distance) P-C4' energy: -17.403
flat angles C4'-P-C4' energy: -19.968
flat angles P-C4'-P energy: -14.384
tors. eta vs tors. theta energy: -17.018
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: 186
Temperature: 1.157143
Total energy: -277.131102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.131102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.281741 (E_RNA)
where:
Base-Base interactions energy: -196.047
where: short stacking energy: -82.414
Base-Backbone interact. energy: -0.233
local terms energy: -81.001757
where:
bonds (distance) C4'-P energy: -15.723
bonds (distance) P-C4' energy: -17.054
flat angles C4'-P-C4' energy: -16.842
flat angles P-C4'-P energy: -9.966
tors. eta vs tors. theta energy: -21.417
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: 186
Temperature: 1.221429
Total energy: -226.000842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.000842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.699049 (E_RNA)
where:
Base-Base interactions energy: -151.120
where: short stacking energy: -66.408
Base-Backbone interact. energy: 1.635
local terms energy: -82.213414
where:
bonds (distance) C4'-P energy: -22.260
bonds (distance) P-C4' energy: -13.046
flat angles C4'-P-C4' energy: -20.151
flat angles P-C4'-P energy: -15.518
tors. eta vs tors. theta energy: -11.239
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: 7, replica: 2
=====================================
Write number: 186
Temperature: 1.285714
Total energy: -218.319224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.319224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.419195 (E_RNA)
where:
Base-Base interactions energy: -153.415
where: short stacking energy: -58.115
Base-Backbone interact. energy: 2.633
local terms energy: -71.636638
where:
bonds (distance) C4'-P energy: -17.198
bonds (distance) P-C4' energy: -20.654
flat angles C4'-P-C4' energy: -15.604
flat angles P-C4'-P energy: -8.667
tors. eta vs tors. theta energy: -9.513
Dist. restrs. and SS energy: 4.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -199.062061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.062061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.361656 (E_RNA)
where:
Base-Base interactions energy: -144.339
where: short stacking energy: -61.032
Base-Backbone interact. energy: -0.308
local terms energy: -59.714611
where:
bonds (distance) C4'-P energy: -15.113
bonds (distance) P-C4' energy: -16.337
flat angles C4'-P-C4' energy: -12.744
flat angles P-C4'-P energy: -4.949
tors. eta vs tors. theta energy: -10.572
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: 1, replica: 8
=====================================
Write number: 187
Temperature: 0.900000
Total energy: -321.674717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.674717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.815391 (E_RNA)
where:
Base-Base interactions energy: -231.262
where: short stacking energy: -80.262
Base-Backbone interact. energy: -0.606
local terms energy: -89.946795
where:
bonds (distance) C4'-P energy: -16.333
bonds (distance) P-C4' energy: -22.174
flat angles C4'-P-C4' energy: -18.872
flat angles P-C4'-P energy: -14.256
tors. eta vs tors. theta energy: -18.313
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 187
Temperature: 0.964286
Total energy: -326.315703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.315703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.344091 (E_RNA)
where:
Base-Base interactions energy: -231.004
where: short stacking energy: -92.549
Base-Backbone interact. energy: -0.595
local terms energy: -94.744675
where:
bonds (distance) C4'-P energy: -18.059
bonds (distance) P-C4' energy: -19.657
flat angles C4'-P-C4' energy: -19.374
flat angles P-C4'-P energy: -14.151
tors. eta vs tors. theta energy: -23.504
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: 3
=====================================
Write number: 187
Temperature: 1.028571
Total energy: -329.938853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.938853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.138187 (E_RNA)
where:
Base-Base interactions energy: -236.468
where: short stacking energy: -94.969
Base-Backbone interact. energy: -0.546
local terms energy: -93.124484
where:
bonds (distance) C4'-P energy: -14.426
bonds (distance) P-C4' energy: -20.995
flat angles C4'-P-C4' energy: -19.916
flat angles P-C4'-P energy: -16.253
tors. eta vs tors. theta energy: -21.535
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 187
Temperature: 1.092857
Total energy: -277.143089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.143089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.169525 (E_RNA)
where:
Base-Base interactions energy: -199.848
where: short stacking energy: -81.836
Base-Backbone interact. energy: 0.017
local terms energy: -77.339119
where:
bonds (distance) C4'-P energy: -18.203
bonds (distance) P-C4' energy: -14.842
flat angles C4'-P-C4' energy: -15.352
flat angles P-C4'-P energy: -11.409
tors. eta vs tors. theta energy: -17.533
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: 7
=====================================
Write number: 187
Temperature: 1.157143
Total energy: -290.348609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.348609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.407138 (E_RNA)
where:
Base-Base interactions energy: -205.643
where: short stacking energy: -77.099
Base-Backbone interact. energy: -0.359
local terms energy: -84.405882
where:
bonds (distance) C4'-P energy: -15.079
bonds (distance) P-C4' energy: -21.238
flat angles C4'-P-C4' energy: -19.082
flat angles P-C4'-P energy: -10.633
tors. eta vs tors. theta energy: -18.374
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 187
Temperature: 1.221429
Total energy: -217.134173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.134173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.538087 (E_RNA)
where:
Base-Base interactions energy: -146.012
where: short stacking energy: -48.620
Base-Backbone interact. energy: 5.020
local terms energy: -77.546383
where:
bonds (distance) C4'-P energy: -21.276
bonds (distance) P-C4' energy: -20.660
flat angles C4'-P-C4' energy: -15.698
flat angles P-C4'-P energy: -13.335
tors. eta vs tors. theta energy: -6.577
Dist. restrs. and SS energy: 1.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 187
Temperature: 1.285714
Total energy: -214.977383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.977383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.398725 (E_RNA)
where:
Base-Base interactions energy: -152.735
where: short stacking energy: -59.711
Base-Backbone interact. energy: -0.537
local terms energy: -62.127178
where:
bonds (distance) C4'-P energy: -12.930
bonds (distance) P-C4' energy: -14.326
flat angles C4'-P-C4' energy: -15.675
flat angles P-C4'-P energy: -9.050
tors. eta vs tors. theta energy: -10.146
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: 8, replica: 5
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -179.632129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.632129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.386677 (E_RNA)
where:
Base-Base interactions energy: -125.066
where: short stacking energy: -55.033
Base-Backbone interact. energy: -1.911
local terms energy: -58.410122
where:
bonds (distance) C4'-P energy: -16.376
bonds (distance) P-C4' energy: -16.448
flat angles C4'-P-C4' energy: -10.764
flat angles P-C4'-P energy: -4.078
tors. eta vs tors. theta energy: -10.743
Dist. restrs. and SS energy: 5.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 188
Temperature: 0.900000
Total energy: -329.196106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.196106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.291253 (E_RNA)
where:
Base-Base interactions energy: -243.283
where: short stacking energy: -99.065
Base-Backbone interact. energy: -0.507
local terms energy: -85.501263
where:
bonds (distance) C4'-P energy: -19.781
bonds (distance) P-C4' energy: -15.633
flat angles C4'-P-C4' energy: -18.736
flat angles P-C4'-P energy: -9.761
tors. eta vs tors. theta energy: -21.591
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 188
Temperature: 0.964286
Total energy: -327.477806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.477806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.699797 (E_RNA)
where:
Base-Base interactions energy: -236.813
where: short stacking energy: -85.352
Base-Backbone interact. energy: -0.257
local terms energy: -90.629235
where:
bonds (distance) C4'-P energy: -13.399
bonds (distance) P-C4' energy: -18.293
flat angles C4'-P-C4' energy: -21.340
flat angles P-C4'-P energy: -15.304
tors. eta vs tors. theta energy: -22.294
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: 3
=====================================
Write number: 188
Temperature: 1.028571
Total energy: -309.432727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.432727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.638659 (E_RNA)
where:
Base-Base interactions energy: -228.880
where: short stacking energy: -89.224
Base-Backbone interact. energy: -0.488
local terms energy: -80.270900
where:
bonds (distance) C4'-P energy: -19.802
bonds (distance) P-C4' energy: -14.924
flat angles C4'-P-C4' energy: -18.979
flat angles P-C4'-P energy: -6.601
tors. eta vs tors. theta energy: -19.965
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: 4
=====================================
Write number: 188
Temperature: 1.092857
Total energy: -285.704855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.704855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.719636 (E_RNA)
where:
Base-Base interactions energy: -205.209
where: short stacking energy: -74.186
Base-Backbone interact. energy: -1.103
local terms energy: -79.407629
where:
bonds (distance) C4'-P energy: -16.916
bonds (distance) P-C4' energy: -17.803
flat angles C4'-P-C4' energy: -15.964
flat angles P-C4'-P energy: -10.661
tors. eta vs tors. theta energy: -18.064
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: 5, replica: 7
=====================================
Write number: 188
Temperature: 1.157143
Total energy: -286.101974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.101974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.289171 (E_RNA)
where:
Base-Base interactions energy: -204.543
where: short stacking energy: -77.343
Base-Backbone interact. energy: -2.088
local terms energy: -79.658377
where:
bonds (distance) C4'-P energy: -15.982
bonds (distance) P-C4' energy: -17.291
flat angles C4'-P-C4' energy: -19.225
flat angles P-C4'-P energy: -11.267
tors. eta vs tors. theta energy: -15.894
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: 6
=====================================
Write number: 188
Temperature: 1.221429
Total energy: -215.463035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.463035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.432779 (E_RNA)
where:
Base-Base interactions energy: -147.157
where: short stacking energy: -59.598
Base-Backbone interact. energy: -0.497
local terms energy: -68.779255
where:
bonds (distance) C4'-P energy: -9.055
bonds (distance) P-C4' energy: -19.073
flat angles C4'-P-C4' energy: -17.276
flat angles P-C4'-P energy: -12.907
tors. eta vs tors. theta energy: -10.469
Dist. restrs. and SS energy: 0.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 188
Temperature: 1.285714
Total energy: -196.455883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.455883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.862162 (E_RNA)
where:
Base-Base interactions energy: -134.750
where: short stacking energy: -45.811
Base-Backbone interact. energy: -0.566
local terms energy: -63.546413
where:
bonds (distance) C4'-P energy: -15.886
bonds (distance) P-C4' energy: -18.349
flat angles C4'-P-C4' energy: -10.456
flat angles P-C4'-P energy: -8.285
tors. eta vs tors. theta energy: -10.570
Dist. restrs. and SS energy: 2.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -176.626634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.626634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.540653 (E_RNA)
where:
Base-Base interactions energy: -118.463
where: short stacking energy: -47.512
Base-Backbone interact. energy: -1.036
local terms energy: -66.041406
where:
bonds (distance) C4'-P energy: -17.828
bonds (distance) P-C4' energy: -14.545
flat angles C4'-P-C4' energy: -15.020
flat angles P-C4'-P energy: -5.986
tors. eta vs tors. theta energy: -12.662
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: 189
Temperature: 0.900000
Total energy: -328.955521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.955521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.960727 (E_RNA)
where:
Base-Base interactions energy: -239.232
where: short stacking energy: -93.056
Base-Backbone interact. energy: -0.333
local terms energy: -89.394872
where:
bonds (distance) C4'-P energy: -19.416
bonds (distance) P-C4' energy: -17.795
flat angles C4'-P-C4' energy: -17.693
flat angles P-C4'-P energy: -12.501
tors. eta vs tors. theta energy: -21.990
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: 189
Temperature: 0.964286
Total energy: -326.974184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.974184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.143574 (E_RNA)
where:
Base-Base interactions energy: -232.649
where: short stacking energy: -94.233
Base-Backbone interact. energy: -0.525
local terms energy: -93.968888
where:
bonds (distance) C4'-P energy: -13.771
bonds (distance) P-C4' energy: -15.685
flat angles C4'-P-C4' energy: -21.373
flat angles P-C4'-P energy: -15.021
tors. eta vs tors. theta energy: -28.117
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: 189
Temperature: 1.028571
Total energy: -306.727718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.727718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.805213 (E_RNA)
where:
Base-Base interactions energy: -224.074
where: short stacking energy: -86.588
Base-Backbone interact. energy: -0.374
local terms energy: -82.357139
where:
bonds (distance) C4'-P energy: -16.537
bonds (distance) P-C4' energy: -13.801
flat angles C4'-P-C4' energy: -17.305
flat angles P-C4'-P energy: -11.937
tors. eta vs tors. theta energy: -22.777
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 189
Temperature: 1.092857
Total energy: -298.046421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.046421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.323824 (E_RNA)
where:
Base-Base interactions energy: -214.041
where: short stacking energy: -81.195
Base-Backbone interact. energy: -1.613
local terms energy: -82.669632
where:
bonds (distance) C4'-P energy: -17.992
bonds (distance) P-C4' energy: -17.047
flat angles C4'-P-C4' energy: -16.712
flat angles P-C4'-P energy: -11.165
tors. eta vs tors. theta energy: -19.754
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: 5, replica: 4
=====================================
Write number: 189
Temperature: 1.157143
Total energy: -278.683458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.683458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.950583 (E_RNA)
where:
Base-Base interactions energy: -204.900
where: short stacking energy: -77.808
Base-Backbone interact. energy: -0.307
local terms energy: -73.743629
where:
bonds (distance) C4'-P energy: -14.534
bonds (distance) P-C4' energy: -16.854
flat angles C4'-P-C4' energy: -16.299
flat angles P-C4'-P energy: -12.872
tors. eta vs tors. theta energy: -13.185
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 189
Temperature: 1.221429
Total energy: -199.448787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.448787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.899087 (E_RNA)
where:
Base-Base interactions energy: -140.962
where: short stacking energy: -52.648
Base-Backbone interact. energy: -0.835
local terms energy: -62.102066
where:
bonds (distance) C4'-P energy: -11.203
bonds (distance) P-C4' energy: -15.824
flat angles C4'-P-C4' energy: -16.218
flat angles P-C4'-P energy: -7.782
tors. eta vs tors. theta energy: -11.074
Dist. restrs. and SS energy: 4.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 189
Temperature: 1.285714
Total energy: -206.104942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.104942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.063801 (E_RNA)
where:
Base-Base interactions energy: -143.374
where: short stacking energy: -45.479
Base-Backbone interact. energy: 0.681
local terms energy: -65.370494
where:
bonds (distance) C4'-P energy: -14.590
bonds (distance) P-C4' energy: -14.523
flat angles C4'-P-C4' energy: -13.116
flat angles P-C4'-P energy: -14.249
tors. eta vs tors. theta energy: -8.893
Dist. restrs. and SS energy: 1.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 189
Temperature: 1.350000
Total energy: -170.741420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.741420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.321999 (E_RNA)
where:
Base-Base interactions energy: -132.789
where: short stacking energy: -50.724
Base-Backbone interact. energy: -1.204
local terms energy: -37.328511
where:
bonds (distance) C4'-P energy: -10.028
bonds (distance) P-C4' energy: -6.541
flat angles C4'-P-C4' energy: -10.791
flat angles P-C4'-P energy: -5.029
tors. eta vs tors. theta energy: -4.940
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 190
Temperature: 0.900000
Total energy: -329.362834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.362834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.368940 (E_RNA)
where:
Base-Base interactions energy: -230.786
where: short stacking energy: -91.640
Base-Backbone interact. energy: -0.745
local terms energy: -97.838375
where:
bonds (distance) C4'-P energy: -20.900
bonds (distance) P-C4' energy: -21.102
flat angles C4'-P-C4' energy: -19.189
flat angles P-C4'-P energy: -13.388
tors. eta vs tors. theta energy: -23.260
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 190
Temperature: 0.964286
Total energy: -335.299259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.299259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.389145 (E_RNA)
where:
Base-Base interactions energy: -240.691
where: short stacking energy: -95.516
Base-Backbone interact. energy: -0.713
local terms energy: -93.985256
where:
bonds (distance) C4'-P energy: -19.733
bonds (distance) P-C4' energy: -13.556
flat angles C4'-P-C4' energy: -21.115
flat angles P-C4'-P energy: -12.887
tors. eta vs tors. theta energy: -26.695
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: 7
=====================================
Write number: 190
Temperature: 1.028571
Total energy: -313.743083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.743083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.875331 (E_RNA)
where:
Base-Base interactions energy: -227.336
where: short stacking energy: -89.519
Base-Backbone interact. energy: -0.965
local terms energy: -85.574705
where:
bonds (distance) C4'-P energy: -18.664
bonds (distance) P-C4' energy: -18.976
flat angles C4'-P-C4' energy: -15.870
flat angles P-C4'-P energy: -11.942
tors. eta vs tors. theta energy: -20.123
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: 3
=====================================
Write number: 190
Temperature: 1.092857
Total energy: -321.066604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.066604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.244449 (E_RNA)
where:
Base-Base interactions energy: -225.000
where: short stacking energy: -91.099
Base-Backbone interact. energy: -0.271
local terms energy: -95.973472
where:
bonds (distance) C4'-P energy: -19.916
bonds (distance) P-C4' energy: -19.998
flat angles C4'-P-C4' energy: -20.718
flat angles P-C4'-P energy: -13.134
tors. eta vs tors. theta energy: -22.207
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: 5, replica: 4
=====================================
Write number: 190
Temperature: 1.157143
Total energy: -281.931519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.931519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.037811 (E_RNA)
where:
Base-Base interactions energy: -203.662
where: short stacking energy: -81.479
Base-Backbone interact. energy: -0.850
local terms energy: -77.526693
where:
bonds (distance) C4'-P energy: -15.382
bonds (distance) P-C4' energy: -15.115
flat angles C4'-P-C4' energy: -18.525
flat angles P-C4'-P energy: -6.918
tors. eta vs tors. theta energy: -21.587
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: 190
Temperature: 1.221429
Total energy: -244.371151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.371151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.500491 (E_RNA)
where:
Base-Base interactions energy: -164.901
where: short stacking energy: -59.921
Base-Backbone interact. energy: -1.078
local terms energy: -78.520850
where:
bonds (distance) C4'-P energy: -19.440
bonds (distance) P-C4' energy: -21.753
flat angles C4'-P-C4' energy: -19.260
flat angles P-C4'-P energy: -10.106
tors. eta vs tors. theta energy: -7.961
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: 5
=====================================
Write number: 190
Temperature: 1.285714
Total energy: -220.584423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.584423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.131498 (E_RNA)
where:
Base-Base interactions energy: -160.456
where: short stacking energy: -55.833
Base-Backbone interact. energy: -0.807
local terms energy: -59.868446
where:
bonds (distance) C4'-P energy: -14.668
bonds (distance) P-C4' energy: -12.459
flat angles C4'-P-C4' energy: -15.004
flat angles P-C4'-P energy: -12.602
tors. eta vs tors. theta energy: -5.135
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -207.676022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.676022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.557184 (E_RNA)
where:
Base-Base interactions energy: -134.078
where: short stacking energy: -45.656
Base-Backbone interact. energy: 0.208
local terms energy: -75.687446
where:
bonds (distance) C4'-P energy: -18.342
bonds (distance) P-C4' energy: -14.694
flat angles C4'-P-C4' energy: -15.153
flat angles P-C4'-P energy: -16.211
tors. eta vs tors. theta energy: -11.287
Dist. restrs. and SS energy: 1.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -334.403250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.403250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.416434 (E_RNA)
where:
Base-Base interactions energy: -242.220
where: short stacking energy: -93.811
Base-Backbone interact. energy: 2.651
local terms energy: -94.848158
where:
bonds (distance) C4'-P energy: -18.427
bonds (distance) P-C4' energy: -19.523
flat angles C4'-P-C4' energy: -17.249
flat angles P-C4'-P energy: -15.553
tors. eta vs tors. theta energy: -24.096
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 191
Temperature: 0.964286
Total energy: -327.988704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.988704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.178253 (E_RNA)
where:
Base-Base interactions energy: -230.102
where: short stacking energy: -95.440
Base-Backbone interact. energy: -0.304
local terms energy: -97.772513
where:
bonds (distance) C4'-P energy: -14.096
bonds (distance) P-C4' energy: -18.822
flat angles C4'-P-C4' energy: -22.851
flat angles P-C4'-P energy: -15.427
tors. eta vs tors. theta energy: -26.576
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: 7
=====================================
Write number: 191
Temperature: 1.028571
Total energy: -318.228466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.228466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.372751 (E_RNA)
where:
Base-Base interactions energy: -231.290
where: short stacking energy: -85.385
Base-Backbone interact. energy: -0.423
local terms energy: -86.659985
where:
bonds (distance) C4'-P energy: -14.416
bonds (distance) P-C4' energy: -19.281
flat angles C4'-P-C4' energy: -20.823
flat angles P-C4'-P energy: -14.555
tors. eta vs tors. theta energy: -17.586
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 191
Temperature: 1.092857
Total energy: -313.446667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.446667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.493223 (E_RNA)
where:
Base-Base interactions energy: -232.017
where: short stacking energy: -90.390
Base-Backbone interact. energy: -0.427
local terms energy: -81.049119
where:
bonds (distance) C4'-P energy: -17.961
bonds (distance) P-C4' energy: -14.815
flat angles C4'-P-C4' energy: -17.676
flat angles P-C4'-P energy: -9.920
tors. eta vs tors. theta energy: -20.677
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: 4
=====================================
Write number: 191
Temperature: 1.157143
Total energy: -297.939816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.939816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.355507 (E_RNA)
where:
Base-Base interactions energy: -208.900
where: short stacking energy: -82.784
Base-Backbone interact. energy: -0.400
local terms energy: -89.055472
where:
bonds (distance) C4'-P energy: -16.149
bonds (distance) P-C4' energy: -21.253
flat angles C4'-P-C4' energy: -19.713
flat angles P-C4'-P energy: -11.886
tors. eta vs tors. theta energy: -20.056
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: 6, replica: 2
=====================================
Write number: 191
Temperature: 1.221429
Total energy: -242.514756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.514756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.760939 (E_RNA)
where:
Base-Base interactions energy: -170.918
where: short stacking energy: -59.590
Base-Backbone interact. energy: -0.329
local terms energy: -71.514230
where:
bonds (distance) C4'-P energy: -16.897
bonds (distance) P-C4' energy: -20.927
flat angles C4'-P-C4' energy: -17.200
flat angles P-C4'-P energy: -7.839
tors. eta vs tors. theta energy: -8.651
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: 191
Temperature: 1.285714
Total energy: -200.770136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.770136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.288705 (E_RNA)
where:
Base-Base interactions energy: -141.942
where: short stacking energy: -48.503
Base-Backbone interact. energy: -0.513
local terms energy: -61.833586
where:
bonds (distance) C4'-P energy: -14.052
bonds (distance) P-C4' energy: -20.022
flat angles C4'-P-C4' energy: -11.676
flat angles P-C4'-P energy: -12.852
tors. eta vs tors. theta energy: -3.232
Dist. restrs. and SS energy: 3.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -194.615398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.615398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.745912 (E_RNA)
where:
Base-Base interactions energy: -134.866
where: short stacking energy: -50.476
Base-Backbone interact. energy: -1.360
local terms energy: -62.519705
where:
bonds (distance) C4'-P energy: -14.341
bonds (distance) P-C4' energy: -13.345
flat angles C4'-P-C4' energy: -13.617
flat angles P-C4'-P energy: -14.769
tors. eta vs tors. theta energy: -6.448
Dist. restrs. and SS energy: 4.131 (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: 192
Temperature: 0.900000
Total energy: -342.492546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.492546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.505046 (E_RNA)
where:
Base-Base interactions energy: -246.189
where: short stacking energy: -102.965
Base-Backbone interact. energy: -0.476
local terms energy: -95.839303
where:
bonds (distance) C4'-P energy: -19.476
bonds (distance) P-C4' energy: -18.241
flat angles C4'-P-C4' energy: -19.776
flat angles P-C4'-P energy: -12.059
tors. eta vs tors. theta energy: -26.288
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: 1
=====================================
Write number: 192
Temperature: 0.964286
Total energy: -333.658431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.658431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.784767 (E_RNA)
where:
Base-Base interactions energy: -238.754
where: short stacking energy: -91.716
Base-Backbone interact. energy: -1.141
local terms energy: -93.889423
where:
bonds (distance) C4'-P energy: -19.091
bonds (distance) P-C4' energy: -18.100
flat angles C4'-P-C4' energy: -19.821
flat angles P-C4'-P energy: -13.602
tors. eta vs tors. theta energy: -23.276
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: 192
Temperature: 1.028571
Total energy: -316.835264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.835264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.200618 (E_RNA)
where:
Base-Base interactions energy: -222.557
where: short stacking energy: -90.676
Base-Backbone interact. energy: -0.782
local terms energy: -93.862114
where:
bonds (distance) C4'-P energy: -19.694
bonds (distance) P-C4' energy: -20.816
flat angles C4'-P-C4' energy: -19.403
flat angles P-C4'-P energy: -12.292
tors. eta vs tors. theta energy: -21.658
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: 4, replica: 7
=====================================
Write number: 192
Temperature: 1.092857
Total energy: -331.171129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.171129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.238627 (E_RNA)
where:
Base-Base interactions energy: -233.801
where: short stacking energy: -87.942
Base-Backbone interact. energy: -0.659
local terms energy: -96.778553
where:
bonds (distance) C4'-P energy: -20.267
bonds (distance) P-C4' energy: -21.619
flat angles C4'-P-C4' energy: -21.807
flat angles P-C4'-P energy: -12.943
tors. eta vs tors. theta energy: -20.142
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: 5, replica: 4
=====================================
Write number: 192
Temperature: 1.157143
Total energy: -287.117502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.117502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.346987 (E_RNA)
where:
Base-Base interactions energy: -198.518
where: short stacking energy: -78.418
Base-Backbone interact. energy: 2.062
local terms energy: -90.890643
where:
bonds (distance) C4'-P energy: -19.675
bonds (distance) P-C4' energy: -21.128
flat angles C4'-P-C4' energy: -21.286
flat angles P-C4'-P energy: -11.182
tors. eta vs tors. theta energy: -17.620
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 192
Temperature: 1.221429
Total energy: -215.648612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.648612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.207680 (E_RNA)
where:
Base-Base interactions energy: -154.247
where: short stacking energy: -60.138
Base-Backbone interact. energy: -0.059
local terms energy: -61.901126
where:
bonds (distance) C4'-P energy: -10.078
bonds (distance) P-C4' energy: -17.806
flat angles C4'-P-C4' energy: -17.794
flat angles P-C4'-P energy: -9.400
tors. eta vs tors. theta energy: -6.823
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: 7, replica: 6
=====================================
Write number: 192
Temperature: 1.285714
Total energy: -198.878288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.878288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.580044 (E_RNA)
where:
Base-Base interactions energy: -133.049
where: short stacking energy: -47.922
Base-Backbone interact. energy: -0.317
local terms energy: -70.213700
where:
bonds (distance) C4'-P energy: -14.189
bonds (distance) P-C4' energy: -18.410
flat angles C4'-P-C4' energy: -15.497
flat angles P-C4'-P energy: -12.528
tors. eta vs tors. theta energy: -9.590
Dist. restrs. and SS energy: 4.702 (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: 5
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -182.590419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.590419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.298463 (E_RNA)
where:
Base-Base interactions energy: -118.608
where: short stacking energy: -48.217
Base-Backbone interact. energy: 0.413
local terms energy: -68.103401
where:
bonds (distance) C4'-P energy: -15.821
bonds (distance) P-C4' energy: -17.708
flat angles C4'-P-C4' energy: -13.629
flat angles P-C4'-P energy: -13.160
tors. eta vs tors. theta energy: -7.784
Dist. restrs. and SS energy: 3.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -324.875357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.875357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.899120 (E_RNA)
where:
Base-Base interactions energy: -238.553
where: short stacking energy: -99.572
Base-Backbone interact. energy: -0.315
local terms energy: -86.030757
where:
bonds (distance) C4'-P energy: -20.891
bonds (distance) P-C4' energy: -20.110
flat angles C4'-P-C4' energy: -15.850
flat angles P-C4'-P energy: -6.450
tors. eta vs tors. theta energy: -22.729
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: 193
Temperature: 0.964286
Total energy: -330.346530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.346530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.542587 (E_RNA)
where:
Base-Base interactions energy: -242.464
where: short stacking energy: -97.362
Base-Backbone interact. energy: -0.089
local terms energy: -87.989374
where:
bonds (distance) C4'-P energy: -16.375
bonds (distance) P-C4' energy: -17.168
flat angles C4'-P-C4' energy: -15.733
flat angles P-C4'-P energy: -13.676
tors. eta vs tors. theta energy: -25.038
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 193
Temperature: 1.028571
Total energy: -308.697052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.697052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.840792 (E_RNA)
where:
Base-Base interactions energy: -227.631
where: short stacking energy: -83.518
Base-Backbone interact. energy: 0.382
local terms energy: -81.591706
where:
bonds (distance) C4'-P energy: -19.254
bonds (distance) P-C4' energy: -17.839
flat angles C4'-P-C4' energy: -15.735
flat angles P-C4'-P energy: -12.250
tors. eta vs tors. theta energy: -16.513
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: 7
=====================================
Write number: 193
Temperature: 1.092857
Total energy: -322.274623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.274623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.347240 (E_RNA)
where:
Base-Base interactions energy: -227.993
where: short stacking energy: -94.423
Base-Backbone interact. energy: -0.968
local terms energy: -93.385965
where:
bonds (distance) C4'-P energy: -15.278
bonds (distance) P-C4' energy: -17.280
flat angles C4'-P-C4' energy: -22.305
flat angles P-C4'-P energy: -14.184
tors. eta vs tors. theta energy: -24.340
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 193
Temperature: 1.157143
Total energy: -307.039100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.039100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.426734 (E_RNA)
where:
Base-Base interactions energy: -217.319
where: short stacking energy: -86.015
Base-Backbone interact. energy: -0.177
local terms energy: -89.930588
where:
bonds (distance) C4'-P energy: -19.110
bonds (distance) P-C4' energy: -21.086
flat angles C4'-P-C4' energy: -22.037
flat angles P-C4'-P energy: -8.800
tors. eta vs tors. theta energy: -18.898
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 193
Temperature: 1.221429
Total energy: -219.204008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.204008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.278943 (E_RNA)
where:
Base-Base interactions energy: -162.570
where: short stacking energy: -56.530
Base-Backbone interact. energy: -1.246
local terms energy: -55.462317
where:
bonds (distance) C4'-P energy: -13.888
bonds (distance) P-C4' energy: -13.742
flat angles C4'-P-C4' energy: -14.802
flat angles P-C4'-P energy: -7.869
tors. eta vs tors. theta energy: -5.162
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: 7, replica: 2
=====================================
Write number: 193
Temperature: 1.285714
Total energy: -197.759162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.759162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.933558 (E_RNA)
where:
Base-Base interactions energy: -130.642
where: short stacking energy: -49.477
Base-Backbone interact. energy: -0.774
local terms energy: -71.516868
where:
bonds (distance) C4'-P energy: -15.120
bonds (distance) P-C4' energy: -21.016
flat angles C4'-P-C4' energy: -17.442
flat angles P-C4'-P energy: -12.691
tors. eta vs tors. theta energy: -5.248
Dist. restrs. and SS energy: 5.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -199.741260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.741260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.399190 (E_RNA)
where:
Base-Base interactions energy: -141.408
where: short stacking energy: -53.913
Base-Backbone interact. energy: -1.622
local terms energy: -59.369958
where:
bonds (distance) C4'-P energy: -15.702
bonds (distance) P-C4' energy: -14.024
flat angles C4'-P-C4' energy: -13.191
flat angles P-C4'-P energy: -7.332
tors. eta vs tors. theta energy: -9.121
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: 1, replica: 3
=====================================
Write number: 194
Temperature: 0.900000
Total energy: -334.807836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.807836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.010703 (E_RNA)
where:
Base-Base interactions energy: -236.034
where: short stacking energy: -95.848
Base-Backbone interact. energy: -0.977
local terms energy: -97.999603
where:
bonds (distance) C4'-P energy: -21.819
bonds (distance) P-C4' energy: -17.293
flat angles C4'-P-C4' energy: -19.415
flat angles P-C4'-P energy: -14.741
tors. eta vs tors. theta energy: -24.732
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 194
Temperature: 0.964286
Total energy: -324.880459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.880459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.039296 (E_RNA)
where:
Base-Base interactions energy: -234.973
where: short stacking energy: -88.636
Base-Backbone interact. energy: -0.459
local terms energy: -89.608008
where:
bonds (distance) C4'-P energy: -15.171
bonds (distance) P-C4' energy: -21.750
flat angles C4'-P-C4' energy: -20.523
flat angles P-C4'-P energy: -13.259
tors. eta vs tors. theta energy: -18.905
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: 7
=====================================
Write number: 194
Temperature: 1.028571
Total energy: -324.471746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.471746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.644748 (E_RNA)
where:
Base-Base interactions energy: -230.717
where: short stacking energy: -99.597
Base-Backbone interact. energy: -0.982
local terms energy: -92.945684
where:
bonds (distance) C4'-P energy: -16.416
bonds (distance) P-C4' energy: -20.129
flat angles C4'-P-C4' energy: -20.441
flat angles P-C4'-P energy: -13.055
tors. eta vs tors. theta energy: -22.905
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 194
Temperature: 1.092857
Total energy: -306.552506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.552506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.868317 (E_RNA)
where:
Base-Base interactions energy: -230.770
where: short stacking energy: -88.981
Base-Backbone interact. energy: -0.307
local terms energy: -75.791880
where:
bonds (distance) C4'-P energy: -8.799
bonds (distance) P-C4' energy: -16.206
flat angles C4'-P-C4' energy: -15.951
flat angles P-C4'-P energy: -15.839
tors. eta vs tors. theta energy: -18.997
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: 4
=====================================
Write number: 194
Temperature: 1.157143
Total energy: -316.606241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.606241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.931445 (E_RNA)
where:
Base-Base interactions energy: -228.165
where: short stacking energy: -83.475
Base-Backbone interact. energy: 1.172
local terms energy: -89.938078
where:
bonds (distance) C4'-P energy: -16.144
bonds (distance) P-C4' energy: -21.028
flat angles C4'-P-C4' energy: -20.754
flat angles P-C4'-P energy: -11.692
tors. eta vs tors. theta energy: -20.321
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: 6, replica: 6
=====================================
Write number: 194
Temperature: 1.221429
Total energy: -224.538331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.538331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.469915 (E_RNA)
where:
Base-Base interactions energy: -152.168
where: short stacking energy: -55.376
Base-Backbone interact. energy: -1.112
local terms energy: -72.190236
where:
bonds (distance) C4'-P energy: -16.627
bonds (distance) P-C4' energy: -20.375
flat angles C4'-P-C4' energy: -18.586
flat angles P-C4'-P energy: -6.701
tors. eta vs tors. theta energy: -9.901
Dist. restrs. and SS energy: 0.932 (S_DIST_RNA)
chem. 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: -196.897710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.897710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.168192 (E_RNA)
where:
Base-Base interactions energy: -141.684
where: short stacking energy: -54.410
Base-Backbone interact. energy: -0.986
local terms energy: -62.498999
where:
bonds (distance) C4'-P energy: -21.210
bonds (distance) P-C4' energy: -16.138
flat angles C4'-P-C4' energy: -18.165
flat angles P-C4'-P energy: 0.485
tors. eta vs tors. theta energy: -7.471
Dist. restrs. and SS energy: 8.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -190.140021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.140021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.808738 (E_RNA)
where:
Base-Base interactions energy: -142.324
where: short stacking energy: -50.597
Base-Backbone interact. energy: -0.329
local terms energy: -59.155417
where:
bonds (distance) C4'-P energy: -12.678
bonds (distance) P-C4' energy: -20.323
flat angles C4'-P-C4' energy: -9.671
flat angles P-C4'-P energy: -5.631
tors. eta vs tors. theta energy: -10.853
Dist. restrs. and SS energy: 11.669 (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: 3
=====================================
Write number: 195
Temperature: 0.900000
Total energy: -327.592870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.592870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.647978 (E_RNA)
where:
Base-Base interactions energy: -241.706
where: short stacking energy: -97.484
Base-Backbone interact. energy: -0.617
local terms energy: -85.325097
where:
bonds (distance) C4'-P energy: -13.088
bonds (distance) P-C4' energy: -20.333
flat angles C4'-P-C4' energy: -17.161
flat angles P-C4'-P energy: -10.508
tors. eta vs tors. theta energy: -24.235
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: 195
Temperature: 0.964286
Total energy: -324.478919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.478919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.683123 (E_RNA)
where:
Base-Base interactions energy: -228.873
where: short stacking energy: -88.015
Base-Backbone interact. energy: -0.285
local terms energy: -95.525017
where:
bonds (distance) C4'-P energy: -15.944
bonds (distance) P-C4' energy: -20.777
flat angles C4'-P-C4' energy: -20.629
flat angles P-C4'-P energy: -14.413
tors. eta vs tors. theta energy: -23.762
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: 3, replica: 8
=====================================
Write number: 195
Temperature: 1.028571
Total energy: -313.360071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.360071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.377564 (E_RNA)
where:
Base-Base interactions energy: -224.979
where: short stacking energy: -79.825
Base-Backbone interact. energy: 0.008
local terms energy: -88.406224
where:
bonds (distance) C4'-P energy: -19.823
bonds (distance) P-C4' energy: -18.401
flat angles C4'-P-C4' energy: -20.580
flat angles P-C4'-P energy: -9.705
tors. eta vs tors. theta energy: -19.897
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 195
Temperature: 1.092857
Total energy: -325.837891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.837891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.888318 (E_RNA)
where:
Base-Base interactions energy: -233.746
where: short stacking energy: -91.175
Base-Backbone interact. energy: -0.439
local terms energy: -91.703446
where:
bonds (distance) C4'-P energy: -12.536
bonds (distance) P-C4' energy: -19.989
flat angles C4'-P-C4' energy: -19.467
flat angles P-C4'-P energy: -15.396
tors. eta vs tors. theta energy: -24.314
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: 1
=====================================
Write number: 195
Temperature: 1.157143
Total energy: -298.052313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.052313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.100309 (E_RNA)
where:
Base-Base interactions energy: -217.199
where: short stacking energy: -83.498
Base-Backbone interact. energy: -0.857
local terms energy: -80.044147
where:
bonds (distance) C4'-P energy: -11.493
bonds (distance) P-C4' energy: -16.599
flat angles C4'-P-C4' energy: -20.184
flat angles P-C4'-P energy: -11.914
tors. eta vs tors. theta energy: -19.855
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 195
Temperature: 1.221429
Total energy: -207.533488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.533488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.435415 (E_RNA)
where:
Base-Base interactions energy: -147.896
where: short stacking energy: -44.997
Base-Backbone interact. energy: -0.705
local terms energy: -62.834545
where:
bonds (distance) C4'-P energy: -6.740
bonds (distance) P-C4' energy: -21.091
flat angles C4'-P-C4' energy: -14.120
flat angles P-C4'-P energy: -11.482
tors. eta vs tors. theta energy: -9.401
Dist. restrs. and SS energy: 3.902 (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: 6
=====================================
Write number: 195
Temperature: 1.285714
Total energy: -233.600115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.600115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.498001 (E_RNA)
where:
Base-Base interactions energy: -160.258
where: short stacking energy: -65.486
Base-Backbone interact. energy: -0.421
local terms energy: -73.818935
where:
bonds (distance) C4'-P energy: -17.580
bonds (distance) P-C4' energy: -17.650
flat angles C4'-P-C4' energy: -18.482
flat angles P-C4'-P energy: -12.760
tors. eta vs tors. theta energy: -7.347
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: 5
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -210.888892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.888892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.731292 (E_RNA)
where:
Base-Base interactions energy: -148.795
where: short stacking energy: -58.263
Base-Backbone interact. energy: -1.716
local terms energy: -64.220914
where:
bonds (distance) C4'-P energy: -13.361
bonds (distance) P-C4' energy: -14.646
flat angles C4'-P-C4' energy: -15.421
flat angles P-C4'-P energy: -7.924
tors. eta vs tors. theta energy: -12.870
Dist. restrs. and SS energy: 3.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 196
Temperature: 0.900000
Total energy: -341.937750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.937750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.126889 (E_RNA)
where:
Base-Base interactions energy: -248.713
where: short stacking energy: -102.050
Base-Backbone interact. energy: -0.110
local terms energy: -93.303884
where:
bonds (distance) C4'-P energy: -21.409
bonds (distance) P-C4' energy: -19.041
flat angles C4'-P-C4' energy: -18.819
flat angles P-C4'-P energy: -8.770
tors. eta vs tors. theta energy: -25.265
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: 3
=====================================
Write number: 196
Temperature: 0.964286
Total energy: -331.758068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.758068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.886640 (E_RNA)
where:
Base-Base interactions energy: -235.645
where: short stacking energy: -95.814
Base-Backbone interact. energy: 0.044
local terms energy: -96.285764
where:
bonds (distance) C4'-P energy: -14.269
bonds (distance) P-C4' energy: -23.512
flat angles C4'-P-C4' energy: -16.708
flat angles P-C4'-P energy: -16.042
tors. eta vs tors. theta energy: -25.754
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: 196
Temperature: 1.028571
Total energy: -334.230871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.230871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.400402 (E_RNA)
where:
Base-Base interactions energy: -234.926
where: short stacking energy: -90.004
Base-Backbone interact. energy: -1.161
local terms energy: -98.314021
where:
bonds (distance) C4'-P energy: -18.529
bonds (distance) P-C4' energy: -19.915
flat angles C4'-P-C4' energy: -20.809
flat angles P-C4'-P energy: -14.225
tors. eta vs tors. theta energy: -24.836
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 196
Temperature: 1.092857
Total energy: -305.747238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.747238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.753027 (E_RNA)
where:
Base-Base interactions energy: -222.298
where: short stacking energy: -88.067
Base-Backbone interact. energy: -0.328
local terms energy: -83.127109
where:
bonds (distance) C4'-P energy: -16.668
bonds (distance) P-C4' energy: -19.299
flat angles C4'-P-C4' energy: -13.909
flat angles P-C4'-P energy: -9.886
tors. eta vs tors. theta energy: -23.364
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 196
Temperature: 1.157143
Total energy: -286.218588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.218588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.556269 (E_RNA)
where:
Base-Base interactions energy: -205.353
where: short stacking energy: -82.735
Base-Backbone interact. energy: -0.955
local terms energy: -80.248311
where:
bonds (distance) C4'-P energy: -14.811
bonds (distance) P-C4' energy: -17.356
flat angles C4'-P-C4' energy: -13.053
flat angles P-C4'-P energy: -11.480
tors. eta vs tors. theta energy: -23.547
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: 6, replica: 2
=====================================
Write number: 196
Temperature: 1.221429
Total energy: -230.440306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.440306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.150523 (E_RNA)
where:
Base-Base interactions energy: -153.819
where: short stacking energy: -61.246
Base-Backbone interact. energy: 0.542
local terms energy: -78.873075
where:
bonds (distance) C4'-P energy: -19.231
bonds (distance) P-C4' energy: -20.799
flat angles C4'-P-C4' energy: -16.782
flat angles P-C4'-P energy: -13.254
tors. eta vs tors. theta energy: -8.808
Dist. restrs. and SS energy: 1.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 196
Temperature: 1.285714
Total energy: -214.905812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.905812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.407528 (E_RNA)
where:
Base-Base interactions energy: -142.250
where: short stacking energy: -72.265
Base-Backbone interact. energy: 0.268
local terms energy: -81.426131
where:
bonds (distance) C4'-P energy: -14.936
bonds (distance) P-C4' energy: -14.760
flat angles C4'-P-C4' energy: -17.886
flat angles P-C4'-P energy: -14.487
tors. eta vs tors. theta energy: -19.357
Dist. restrs. and SS energy: 8.502 (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: 6
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -224.059873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.059873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.107845 (E_RNA)
where:
Base-Base interactions energy: -154.039
where: short stacking energy: -51.258
Base-Backbone interact. energy: -0.156
local terms energy: -70.913098
where:
bonds (distance) C4'-P energy: -19.898
bonds (distance) P-C4' energy: -10.721
flat angles C4'-P-C4' energy: -19.298
flat angles P-C4'-P energy: -10.330
tors. eta vs tors. theta energy: -10.666
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: 1, replica: 7
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -334.987372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.987372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.004509 (E_RNA)
where:
Base-Base interactions energy: -235.522
where: short stacking energy: -95.158
Base-Backbone interact. energy: -0.761
local terms energy: -98.721730
where:
bonds (distance) C4'-P energy: -20.191
bonds (distance) P-C4' energy: -19.372
flat angles C4'-P-C4' energy: -19.073
flat angles P-C4'-P energy: -14.623
tors. eta vs tors. theta energy: -25.463
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: 197
Temperature: 0.964286
Total energy: -326.952626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.952626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.007125 (E_RNA)
where:
Base-Base interactions energy: -232.262
where: short stacking energy: -91.300
Base-Backbone interact. energy: -0.390
local terms energy: -94.355767
where:
bonds (distance) C4'-P energy: -17.709
bonds (distance) P-C4' energy: -15.903
flat angles C4'-P-C4' energy: -22.134
flat angles P-C4'-P energy: -12.667
tors. eta vs tors. theta energy: -25.942
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: 4
=====================================
Write number: 197
Temperature: 1.028571
Total energy: -322.362954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.362954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.561546 (E_RNA)
where:
Base-Base interactions energy: -231.465
where: short stacking energy: -85.845
Base-Backbone interact. energy: -0.429
local terms energy: -90.666888
where:
bonds (distance) C4'-P energy: -15.232
bonds (distance) P-C4' energy: -16.972
flat angles C4'-P-C4' energy: -21.244
flat angles P-C4'-P energy: -12.285
tors. eta vs tors. theta energy: -24.934
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 197
Temperature: 1.092857
Total energy: -302.824139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.824139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.062596 (E_RNA)
where:
Base-Base interactions energy: -211.769
where: short stacking energy: -77.570
Base-Backbone interact. energy: -0.434
local terms energy: -90.859282
where:
bonds (distance) C4'-P energy: -20.166
bonds (distance) P-C4' energy: -12.931
flat angles C4'-P-C4' energy: -21.551
flat angles P-C4'-P energy: -17.172
tors. eta vs tors. theta energy: -19.039
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: 8
=====================================
Write number: 197
Temperature: 1.157143
Total energy: -304.022068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.022068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.027171 (E_RNA)
where:
Base-Base interactions energy: -215.309
where: short stacking energy: -84.897
Base-Backbone interact. energy: -0.590
local terms energy: -88.128494
where:
bonds (distance) C4'-P energy: -16.395
bonds (distance) P-C4' energy: -18.222
flat angles C4'-P-C4' energy: -16.566
flat angles P-C4'-P energy: -14.913
tors. eta vs tors. theta energy: -22.032
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: 6, replica: 5
=====================================
Write number: 197
Temperature: 1.221429
Total energy: -210.437608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.437608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.388175 (E_RNA)
where:
Base-Base interactions energy: -149.773
where: short stacking energy: -50.512
Base-Backbone interact. energy: -0.222
local terms energy: -62.393189
where:
bonds (distance) C4'-P energy: -13.594
bonds (distance) P-C4' energy: -19.851
flat angles C4'-P-C4' energy: -10.947
flat angles P-C4'-P energy: -11.901
tors. eta vs tors. theta energy: -6.100
Dist. restrs. and SS energy: 1.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 197
Temperature: 1.285714
Total energy: -237.188029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.188029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.408955 (E_RNA)
where:
Base-Base interactions energy: -167.411
where: short stacking energy: -57.627
Base-Backbone interact. energy: -0.612
local terms energy: -71.386283
where:
bonds (distance) C4'-P energy: -13.630
bonds (distance) P-C4' energy: -18.856
flat angles C4'-P-C4' energy: -17.653
flat angles P-C4'-P energy: -10.851
tors. eta vs tors. theta energy: -10.396
Dist. restrs. and SS energy: 2.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -219.502179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.502179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.185830 (E_RNA)
where:
Base-Base interactions energy: -149.627
where: short stacking energy: -46.945
Base-Backbone interact. energy: -0.647
local terms energy: -69.912020
where:
bonds (distance) C4'-P energy: -15.452
bonds (distance) P-C4' energy: -15.386
flat angles C4'-P-C4' energy: -14.389
flat angles P-C4'-P energy: -7.746
tors. eta vs tors. theta energy: -16.939
Dist. restrs. and SS energy: 0.684 (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: 3
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -333.930323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.930323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.944100 (E_RNA)
where:
Base-Base interactions energy: -237.008
where: short stacking energy: -90.090
Base-Backbone interact. energy: -1.063
local terms energy: -95.873310
where:
bonds (distance) C4'-P energy: -16.979
bonds (distance) P-C4' energy: -19.360
flat angles C4'-P-C4' energy: -20.799
flat angles P-C4'-P energy: -16.194
tors. eta vs tors. theta energy: -22.540
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: 7
=====================================
Write number: 198
Temperature: 0.964286
Total energy: -338.848290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.848290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.943271 (E_RNA)
where:
Base-Base interactions energy: -243.252
where: short stacking energy: -98.215
Base-Backbone interact. energy: -0.736
local terms energy: -94.956076
where:
bonds (distance) C4'-P energy: -17.812
bonds (distance) P-C4' energy: -19.308
flat angles C4'-P-C4' energy: -20.333
flat angles P-C4'-P energy: -13.345
tors. eta vs tors. theta energy: -24.158
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 198
Temperature: 1.028571
Total energy: -331.624042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.624042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.696995 (E_RNA)
where:
Base-Base interactions energy: -232.940
where: short stacking energy: -90.956
Base-Backbone interact. energy: -0.422
local terms energy: -98.334733
where:
bonds (distance) C4'-P energy: -22.332
bonds (distance) P-C4' energy: -21.042
flat angles C4'-P-C4' energy: -19.480
flat angles P-C4'-P energy: -11.752
tors. eta vs tors. theta energy: -23.730
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: 1
=====================================
Write number: 198
Temperature: 1.092857
Total energy: -315.172489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.172489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.230807 (E_RNA)
where:
Base-Base interactions energy: -220.224
where: short stacking energy: -94.538
Base-Backbone interact. energy: -1.830
local terms energy: -93.177216
where:
bonds (distance) C4'-P energy: -19.100
bonds (distance) P-C4' energy: -18.440
flat angles C4'-P-C4' energy: -17.784
flat angles P-C4'-P energy: -12.993
tors. eta vs tors. theta energy: -24.861
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: 8
=====================================
Write number: 198
Temperature: 1.157143
Total energy: -284.332176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.332176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.621477 (E_RNA)
where:
Base-Base interactions energy: -204.109
where: short stacking energy: -81.384
Base-Backbone interact. energy: 0.048
local terms energy: -80.559961
where:
bonds (distance) C4'-P energy: -11.269
bonds (distance) P-C4' energy: -13.953
flat angles C4'-P-C4' energy: -22.482
flat angles P-C4'-P energy: -14.348
tors. eta vs tors. theta energy: -18.507
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: 5
=====================================
Write number: 198
Temperature: 1.221429
Total energy: -202.936491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.936491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.787585 (E_RNA)
where:
Base-Base interactions energy: -132.393
where: short stacking energy: -59.375
Base-Backbone interact. energy: -0.394
local terms energy: -75.000630
where:
bonds (distance) C4'-P energy: -14.557
bonds (distance) P-C4' energy: -17.477
flat angles C4'-P-C4' energy: -17.521
flat angles P-C4'-P energy: -9.386
tors. eta vs tors. theta energy: -16.059
Dist. restrs. and SS energy: 4.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 198
Temperature: 1.285714
Total energy: -234.167041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.167041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.622295 (E_RNA)
where:
Base-Base interactions energy: -166.536
where: short stacking energy: -62.982
Base-Backbone interact. energy: -0.443
local terms energy: -71.643399
where:
bonds (distance) C4'-P energy: -9.750
bonds (distance) P-C4' energy: -17.035
flat angles C4'-P-C4' energy: -16.354
flat angles P-C4'-P energy: -12.490
tors. eta vs tors. theta energy: -16.015
Dist. restrs. and SS energy: 4.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -211.189753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.189753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.172438 (E_RNA)
where:
Base-Base interactions energy: -155.306
where: short stacking energy: -59.829
Base-Backbone interact. energy: -0.215
local terms energy: -60.651684
where:
bonds (distance) C4'-P energy: -17.592
bonds (distance) P-C4' energy: -10.349
flat angles C4'-P-C4' energy: -16.577
flat angles P-C4'-P energy: -6.909
tors. eta vs tors. theta energy: -9.224
Dist. restrs. and SS energy: 4.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -338.799398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.799398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.980719 (E_RNA)
where:
Base-Base interactions energy: -233.402
where: short stacking energy: -97.626
Base-Backbone interact. energy: -1.253
local terms energy: -104.326366
where:
bonds (distance) C4'-P energy: -18.024
bonds (distance) P-C4' energy: -19.906
flat angles C4'-P-C4' energy: -21.389
flat angles P-C4'-P energy: -15.534
tors. eta vs tors. theta energy: -29.474
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: 7
=====================================
Write number: 199
Temperature: 0.964286
Total energy: -334.103582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.103582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.104791 (E_RNA)
where:
Base-Base interactions energy: -237.473
where: short stacking energy: -98.783
Base-Backbone interact. energy: 2.566
local terms energy: -99.197907
where:
bonds (distance) C4'-P energy: -17.857
bonds (distance) P-C4' energy: -22.964
flat angles C4'-P-C4' energy: -19.580
flat angles P-C4'-P energy: -13.448
tors. eta vs tors. theta energy: -25.349
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 199
Temperature: 1.028571
Total energy: -312.356489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.356489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.535774 (E_RNA)
where:
Base-Base interactions energy: -220.263
where: short stacking energy: -91.842
Base-Backbone interact. energy: -0.794
local terms energy: -91.479072
where:
bonds (distance) C4'-P energy: -17.659
bonds (distance) P-C4' energy: -17.182
flat angles C4'-P-C4' energy: -20.088
flat angles P-C4'-P energy: -11.014
tors. eta vs tors. theta energy: -25.535
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: 4, replica: 8
=====================================
Write number: 199
Temperature: 1.092857
Total energy: -293.729826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.729826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.844375 (E_RNA)
where:
Base-Base interactions energy: -215.401
where: short stacking energy: -80.313
Base-Backbone interact. energy: -0.815
local terms energy: -77.628205
where:
bonds (distance) C4'-P energy: -15.944
bonds (distance) P-C4' energy: -19.759
flat angles C4'-P-C4' energy: -18.233
flat angles P-C4'-P energy: -8.340
tors. eta vs tors. theta energy: -15.353
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 199
Temperature: 1.157143
Total energy: -287.006110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.006110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.098169 (E_RNA)
where:
Base-Base interactions energy: -201.255
where: short stacking energy: -76.249
Base-Backbone interact. energy: -0.368
local terms energy: -85.475302
where:
bonds (distance) C4'-P energy: -22.340
bonds (distance) P-C4' energy: -18.199
flat angles C4'-P-C4' energy: -15.769
flat angles P-C4'-P energy: -12.700
tors. eta vs tors. theta energy: -16.467
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: 6
=====================================
Write number: 199
Temperature: 1.221429
Total energy: -231.817081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.817081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.899533 (E_RNA)
where:
Base-Base interactions energy: -167.876
where: short stacking energy: -54.641
Base-Backbone interact. energy: 1.317
local terms energy: -66.340255
where:
bonds (distance) C4'-P energy: -17.003
bonds (distance) P-C4' energy: -16.942
flat angles C4'-P-C4' energy: -14.086
flat angles P-C4'-P energy: -7.427
tors. eta vs tors. theta energy: -10.882
Dist. restrs. and SS energy: 1.082 (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: 199
Temperature: 1.285714
Total energy: -204.363391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.363391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.359728 (E_RNA)
where:
Base-Base interactions energy: -138.076
where: short stacking energy: -58.403
Base-Backbone interact. energy: -0.867
local terms energy: -69.416236
where:
bonds (distance) C4'-P energy: -14.785
bonds (distance) P-C4' energy: -13.776
flat angles C4'-P-C4' energy: -20.911
flat angles P-C4'-P energy: -9.420
tors. eta vs tors. theta energy: -10.525
Dist. restrs. and SS energy: 3.996 (S_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: 199
Temperature: 1.350000
Total energy: -213.724104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.724104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.068617 (E_RNA)
where:
Base-Base interactions energy: -144.064
where: short stacking energy: -56.982
Base-Backbone interact. energy: 0.593
local terms energy: -74.597387
where:
bonds (distance) C4'-P energy: -16.339
bonds (distance) P-C4' energy: -19.557
flat angles C4'-P-C4' energy: -13.492
flat angles P-C4'-P energy: -10.368
tors. eta vs tors. theta energy: -14.841
Dist. restrs. and SS energy: 4.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -340.212062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.212062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.539887 (E_RNA)
where:
Base-Base interactions energy: -246.177
where: short stacking energy: -103.116
Base-Backbone interact. energy: -0.494
local terms energy: -93.868454
where:
bonds (distance) C4'-P energy: -19.086
bonds (distance) P-C4' energy: -18.021
flat angles C4'-P-C4' energy: -17.667
flat angles P-C4'-P energy: -13.548
tors. eta vs tors. theta energy: -25.546
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 200
Temperature: 0.964286
Total energy: -331.105085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.105085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.257983 (E_RNA)
where:
Base-Base interactions energy: -238.477
where: short stacking energy: -95.499
Base-Backbone interact. energy: -0.441
local terms energy: -92.339923
where:
bonds (distance) C4'-P energy: -16.799
bonds (distance) P-C4' energy: -14.940
flat angles C4'-P-C4' energy: -18.419
flat angles P-C4'-P energy: -16.129
tors. eta vs tors. theta energy: -26.052
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: 200
Temperature: 1.028571
Total energy: -319.592981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.592981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.718656 (E_RNA)
where:
Base-Base interactions energy: -224.485
where: short stacking energy: -90.254
Base-Backbone interact. energy: -0.841
local terms energy: -94.392430
where:
bonds (distance) C4'-P energy: -22.029
bonds (distance) P-C4' energy: -18.672
flat angles C4'-P-C4' energy: -23.300
flat angles P-C4'-P energy: -8.467
tors. eta vs tors. theta energy: -21.924
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 200
Temperature: 1.092857
Total energy: -282.018700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.018700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.045665 (E_RNA)
where:
Base-Base interactions energy: -203.233
where: short stacking energy: -69.687
Base-Backbone interact. energy: -0.918
local terms energy: -77.895266
where:
bonds (distance) C4'-P energy: -14.128
bonds (distance) P-C4' energy: -17.848
flat angles C4'-P-C4' energy: -18.078
flat angles P-C4'-P energy: -13.623
tors. eta vs tors. theta energy: -14.218
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: 1
=====================================
Write number: 200
Temperature: 1.157143
Total energy: -279.811735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.811735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.832746 (E_RNA)
where:
Base-Base interactions energy: -204.170
where: short stacking energy: -70.728
Base-Backbone interact. energy: 0.350
local terms energy: -76.012864
where:
bonds (distance) C4'-P energy: -15.582
bonds (distance) P-C4' energy: -16.978
flat angles C4'-P-C4' energy: -18.726
flat angles P-C4'-P energy: -15.232
tors. eta vs tors. theta energy: -9.496
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 200
Temperature: 1.221429
Total energy: -254.948663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.948663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.995481 (E_RNA)
where:
Base-Base interactions energy: -181.209
where: short stacking energy: -66.469
Base-Backbone interact. energy: -0.109
local terms energy: -74.677186
where:
bonds (distance) C4'-P energy: -18.167
bonds (distance) P-C4' energy: -18.921
flat angles C4'-P-C4' energy: -9.768
flat angles P-C4'-P energy: -11.085
tors. eta vs tors. theta energy: -16.737
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: 7, replica: 2
=====================================
Write number: 200
Temperature: 1.285714
Total energy: -216.315407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.315407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.019543 (E_RNA)
where:
Base-Base interactions energy: -145.370
where: short stacking energy: -58.512
Base-Backbone interact. energy: -0.127
local terms energy: -75.522443
where:
bonds (distance) C4'-P energy: -12.174
bonds (distance) P-C4' energy: -19.886
flat angles C4'-P-C4' energy: -19.008
flat angles P-C4'-P energy: -7.351
tors. eta vs tors. theta energy: -17.103
Dist. restrs. and SS energy: 4.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -194.879873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.879873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.342271 (E_RNA)
where:
Base-Base interactions energy: -150.273
where: short stacking energy: -59.043
Base-Backbone interact. energy: 1.151
local terms energy: -49.219338
where:
bonds (distance) C4'-P energy: -13.810
bonds (distance) P-C4' energy: -12.410
flat angles C4'-P-C4' energy: -16.934
flat angles P-C4'-P energy: 0.839
tors. eta vs tors. theta energy: -6.905
Dist. restrs. and SS energy: 3.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 201
Temperature: 0.900000
Total energy: -347.684601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.684601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.771400 (E_RNA)
where:
Base-Base interactions energy: -250.194
where: short stacking energy: -98.670
Base-Backbone interact. energy: -0.423
local terms energy: -97.154822
where:
bonds (distance) C4'-P energy: -18.892
bonds (distance) P-C4' energy: -18.825
flat angles C4'-P-C4' energy: -20.335
flat angles P-C4'-P energy: -15.153
tors. eta vs tors. theta energy: -23.950
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: 4
=====================================
Write number: 201
Temperature: 0.964286
Total energy: -321.377036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.377036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.417739 (E_RNA)
where:
Base-Base interactions energy: -232.346
where: short stacking energy: -93.737
Base-Backbone interact. energy: -1.068
local terms energy: -88.003108
where:
bonds (distance) C4'-P energy: -15.660
bonds (distance) P-C4' energy: -21.694
flat angles C4'-P-C4' energy: -19.004
flat angles P-C4'-P energy: -11.281
tors. eta vs tors. theta energy: -20.364
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: 3
=====================================
Write number: 201
Temperature: 1.028571
Total energy: -317.597421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.597421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.877270 (E_RNA)
where:
Base-Base interactions energy: -231.676
where: short stacking energy: -92.072
Base-Backbone interact. energy: -0.685
local terms energy: -85.516318
where:
bonds (distance) C4'-P energy: -14.232
bonds (distance) P-C4' energy: -13.713
flat angles C4'-P-C4' energy: -19.193
flat angles P-C4'-P energy: -12.088
tors. eta vs tors. theta energy: -26.291
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: 8
=====================================
Write number: 201
Temperature: 1.092857
Total energy: -287.445448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.445448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.460495 (E_RNA)
where:
Base-Base interactions energy: -214.185
where: short stacking energy: -79.702
Base-Backbone interact. energy: -0.816
local terms energy: -72.458569
where:
bonds (distance) C4'-P energy: -11.567
bonds (distance) P-C4' energy: -14.501
flat angles C4'-P-C4' energy: -16.214
flat angles P-C4'-P energy: -9.811
tors. eta vs tors. theta energy: -20.366
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: 5, replica: 1
=====================================
Write number: 201
Temperature: 1.157143
Total energy: -292.687736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.687736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.901795 (E_RNA)
where:
Base-Base interactions energy: -203.476
where: short stacking energy: -81.712
Base-Backbone interact. energy: -0.358
local terms energy: -89.067150
where:
bonds (distance) C4'-P energy: -16.645
bonds (distance) P-C4' energy: -18.590
flat angles C4'-P-C4' energy: -19.892
flat angles P-C4'-P energy: -15.349
tors. eta vs tors. theta energy: -18.591
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 201
Temperature: 1.221429
Total energy: -243.116173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.116173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.551342 (E_RNA)
where:
Base-Base interactions energy: -168.547
where: short stacking energy: -61.214
Base-Backbone interact. energy: -0.245
local terms energy: -75.759623
where:
bonds (distance) C4'-P energy: -18.511
bonds (distance) P-C4' energy: -14.658
flat angles C4'-P-C4' energy: -19.229
flat angles P-C4'-P energy: -8.818
tors. eta vs tors. theta energy: -14.543
Dist. restrs. and SS energy: 1.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 201
Temperature: 1.285714
Total energy: -215.478174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.478174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.257814 (E_RNA)
where:
Base-Base interactions energy: -156.165
where: short stacking energy: -63.074
Base-Backbone interact. energy: 0.661
local terms energy: -63.754242
where:
bonds (distance) C4'-P energy: -16.829
bonds (distance) P-C4' energy: -14.565
flat angles C4'-P-C4' energy: -16.011
flat angles P-C4'-P energy: -8.334
tors. eta vs tors. theta energy: -8.016
Dist. restrs. and SS energy: 3.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 201
Temperature: 1.350000
Total energy: -200.736691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.736691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.732962 (E_RNA)
where:
Base-Base interactions energy: -137.019
where: short stacking energy: -47.246
Base-Backbone interact. energy: -1.509
local terms energy: -67.205213
where:
bonds (distance) C4'-P energy: -14.843
bonds (distance) P-C4' energy: -17.210
flat angles C4'-P-C4' energy: -18.254
flat angles P-C4'-P energy: -10.878
tors. eta vs tors. theta energy: -6.020
Dist. restrs. and SS energy: 4.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -327.384179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.384179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.395931 (E_RNA)
where:
Base-Base interactions energy: -234.748
where: short stacking energy: -101.547
Base-Backbone interact. energy: -0.599
local terms energy: -92.049423
where:
bonds (distance) C4'-P energy: -15.445
bonds (distance) P-C4' energy: -20.505
flat angles C4'-P-C4' energy: -18.192
flat angles P-C4'-P energy: -14.035
tors. eta vs tors. theta energy: -23.872
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 202
Temperature: 0.964286
Total energy: -323.921277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.921277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.167037 (E_RNA)
where:
Base-Base interactions energy: -235.265
where: short stacking energy: -98.515
Base-Backbone interact. energy: -0.617
local terms energy: -88.284434
where:
bonds (distance) C4'-P energy: -20.402
bonds (distance) P-C4' energy: -15.613
flat angles C4'-P-C4' energy: -13.310
flat angles P-C4'-P energy: -15.435
tors. eta vs tors. theta energy: -23.525
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: 3
=====================================
Write number: 202
Temperature: 1.028571
Total energy: -324.705211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.705211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.832820 (E_RNA)
where:
Base-Base interactions energy: -236.797
where: short stacking energy: -94.781
Base-Backbone interact. energy: -0.733
local terms energy: -87.302989
where:
bonds (distance) C4'-P energy: -12.218
bonds (distance) P-C4' energy: -16.109
flat angles C4'-P-C4' energy: -21.019
flat angles P-C4'-P energy: -12.435
tors. eta vs tors. theta energy: -25.522
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: 8
=====================================
Write number: 202
Temperature: 1.092857
Total energy: -297.063207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.063207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.118060 (E_RNA)
where:
Base-Base interactions energy: -212.495
where: short stacking energy: -75.271
Base-Backbone interact. energy: -0.236
local terms energy: -84.386779
where:
bonds (distance) C4'-P energy: -15.435
bonds (distance) P-C4' energy: -16.729
flat angles C4'-P-C4' energy: -18.931
flat angles P-C4'-P energy: -16.706
tors. eta vs tors. theta energy: -16.585
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: 202
Temperature: 1.157143
Total energy: -299.997663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.997663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.260948 (E_RNA)
where:
Base-Base interactions energy: -210.157
where: short stacking energy: -88.105
Base-Backbone interact. energy: -0.560
local terms energy: -89.543053
where:
bonds (distance) C4'-P energy: -21.360
bonds (distance) P-C4' energy: -20.108
flat angles C4'-P-C4' energy: -17.052
flat angles P-C4'-P energy: -8.243
tors. eta vs tors. theta energy: -22.779
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 202
Temperature: 1.221429
Total energy: -220.731383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.731383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.793767 (E_RNA)
where:
Base-Base interactions energy: -146.897
where: short stacking energy: -66.381
Base-Backbone interact. energy: -0.371
local terms energy: -81.525623
where:
bonds (distance) C4'-P energy: -19.652
bonds (distance) P-C4' energy: -19.054
flat angles C4'-P-C4' energy: -16.898
flat angles P-C4'-P energy: -12.945
tors. eta vs tors. theta energy: -12.976
Dist. restrs. and SS energy: 8.062 (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: 5
=====================================
Write number: 202
Temperature: 1.285714
Total energy: -220.557707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.557707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.749694 (E_RNA)
where:
Base-Base interactions energy: -143.277
where: short stacking energy: -50.980
Base-Backbone interact. energy: -0.394
local terms energy: -80.077847
where:
bonds (distance) C4'-P energy: -21.392
bonds (distance) P-C4' energy: -18.432
flat angles C4'-P-C4' energy: -17.168
flat angles P-C4'-P energy: -9.895
tors. eta vs tors. theta energy: -13.190
Dist. restrs. and SS energy: 3.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 202
Temperature: 1.350000
Total energy: -223.463904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.463904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.712665 (E_RNA)
where:
Base-Base interactions energy: -167.433
where: short stacking energy: -58.923
Base-Backbone interact. energy: -0.698
local terms energy: -55.581804
where:
bonds (distance) C4'-P energy: -17.299
bonds (distance) P-C4' energy: -11.364
flat angles C4'-P-C4' energy: -10.408
flat angles P-C4'-P energy: -6.598
tors. eta vs tors. theta energy: -9.913
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: 1, replica: 4
=====================================
Write number: 203
Temperature: 0.900000
Total energy: -334.358623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.358623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.428612 (E_RNA)
where:
Base-Base interactions energy: -241.524
where: short stacking energy: -91.065
Base-Backbone interact. energy: -1.280
local terms energy: -91.624721
where:
bonds (distance) C4'-P energy: -16.870
bonds (distance) P-C4' energy: -16.587
flat angles C4'-P-C4' energy: -15.170
flat angles P-C4'-P energy: -14.181
tors. eta vs tors. theta energy: -28.816
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: 3
=====================================
Write number: 203
Temperature: 0.964286
Total energy: -324.962407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.962407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.061876 (E_RNA)
where:
Base-Base interactions energy: -232.870
where: short stacking energy: -85.766
Base-Backbone interact. energy: -0.550
local terms energy: -91.641412
where:
bonds (distance) C4'-P energy: -14.753
bonds (distance) P-C4' energy: -18.872
flat angles C4'-P-C4' energy: -16.684
flat angles P-C4'-P energy: -15.553
tors. eta vs tors. theta energy: -25.780
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: 203
Temperature: 1.028571
Total energy: -313.339022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.339022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.440343 (E_RNA)
where:
Base-Base interactions energy: -220.792
where: short stacking energy: -91.757
Base-Backbone interact. energy: -0.773
local terms energy: -91.875633
where:
bonds (distance) C4'-P energy: -17.103
bonds (distance) P-C4' energy: -18.811
flat angles C4'-P-C4' energy: -20.700
flat angles P-C4'-P energy: -12.995
tors. eta vs tors. theta energy: -22.267
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: 8
=====================================
Write number: 203
Temperature: 1.092857
Total energy: -304.156230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.156230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.204746 (E_RNA)
where:
Base-Base interactions energy: -214.535
where: short stacking energy: -81.432
Base-Backbone interact. energy: -0.834
local terms energy: -88.835707
where:
bonds (distance) C4'-P energy: -16.383
bonds (distance) P-C4' energy: -22.258
flat angles C4'-P-C4' energy: -18.982
flat angles P-C4'-P energy: -11.534
tors. eta vs tors. theta energy: -19.678
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: 1
=====================================
Write number: 203
Temperature: 1.157143
Total energy: -270.660760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.660760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.929219 (E_RNA)
where:
Base-Base interactions energy: -197.064
where: short stacking energy: -72.438
Base-Backbone interact. energy: 0.953
local terms energy: -74.818160
where:
bonds (distance) C4'-P energy: -16.515
bonds (distance) P-C4' energy: -18.165
flat angles C4'-P-C4' energy: -14.035
flat angles P-C4'-P energy: -7.531
tors. eta vs tors. theta energy: -18.572
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: 5
=====================================
Write number: 203
Temperature: 1.221429
Total energy: -230.091516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.091516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.923357 (E_RNA)
where:
Base-Base interactions energy: -153.666
where: short stacking energy: -56.153
Base-Backbone interact. energy: -1.058
local terms energy: -78.199386
where:
bonds (distance) C4'-P energy: -16.710
bonds (distance) P-C4' energy: -21.309
flat angles C4'-P-C4' energy: -14.750
flat angles P-C4'-P energy: -6.756
tors. eta vs tors. theta energy: -18.674
Dist. restrs. and SS energy: 2.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 203
Temperature: 1.285714
Total energy: -217.673634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.673634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.987619 (E_RNA)
where:
Base-Base interactions energy: -154.219
where: short stacking energy: -63.583
Base-Backbone interact. energy: -0.586
local terms energy: -67.182402
where:
bonds (distance) C4'-P energy: -14.938
bonds (distance) P-C4' energy: -14.132
flat angles C4'-P-C4' energy: -15.182
flat angles P-C4'-P energy: -10.820
tors. eta vs tors. theta energy: -12.111
Dist. restrs. and SS energy: 4.314 (S_DIST_RNA)
chem. 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: -239.566784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.566784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.829770 (E_RNA)
where:
Base-Base interactions energy: -170.659
where: short stacking energy: -60.607
Base-Backbone interact. energy: 0.127
local terms energy: -69.297392
where:
bonds (distance) C4'-P energy: -17.606
bonds (distance) P-C4' energy: -20.599
flat angles C4'-P-C4' energy: -11.860
flat angles P-C4'-P energy: -8.233
tors. eta vs tors. theta energy: -10.999
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: 1, replica: 4
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -330.009553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.009553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.286308 (E_RNA)
where:
Base-Base interactions energy: -237.388
where: short stacking energy: -92.365
Base-Backbone interact. energy: -1.058
local terms energy: -91.841103
where:
bonds (distance) C4'-P energy: -21.612
bonds (distance) P-C4' energy: -17.801
flat angles C4'-P-C4' energy: -16.590
flat angles P-C4'-P energy: -11.853
tors. eta vs tors. theta energy: -23.985
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 204
Temperature: 0.964286
Total energy: -325.967204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.967204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.022644 (E_RNA)
where:
Base-Base interactions energy: -240.092
where: short stacking energy: -95.800
Base-Backbone interact. energy: -1.002
local terms energy: -84.928228
where:
bonds (distance) C4'-P energy: -12.392
bonds (distance) P-C4' energy: -17.000
flat angles C4'-P-C4' energy: -18.501
flat angles P-C4'-P energy: -10.762
tors. eta vs tors. theta energy: -26.274
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: 7
=====================================
Write number: 204
Temperature: 1.028571
Total energy: -314.175158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.175158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.576666 (E_RNA)
where:
Base-Base interactions energy: -224.106
where: short stacking energy: -88.019
Base-Backbone interact. energy: -0.455
local terms energy: -90.015033
where:
bonds (distance) C4'-P energy: -20.055
bonds (distance) P-C4' energy: -20.573
flat angles C4'-P-C4' energy: -19.413
flat angles P-C4'-P energy: -9.646
tors. eta vs tors. theta energy: -20.329
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 204
Temperature: 1.092857
Total energy: -303.299495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.299495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.299495 (E_RNA)
where:
Base-Base interactions energy: -216.301
where: short stacking energy: -77.177
Base-Backbone interact. energy: -0.638
local terms energy: -86.360518
where:
bonds (distance) C4'-P energy: -21.569
bonds (distance) P-C4' energy: -19.481
flat angles C4'-P-C4' energy: -16.099
flat angles P-C4'-P energy: -11.868
tors. eta vs tors. theta energy: -17.343
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: 204
Temperature: 1.157143
Total energy: -227.295640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.295640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.738412 (E_RNA)
where:
Base-Base interactions energy: -151.706
where: short stacking energy: -59.043
Base-Backbone interact. energy: -0.700
local terms energy: -77.332074
where:
bonds (distance) C4'-P energy: -15.646
bonds (distance) P-C4' energy: -12.972
flat angles C4'-P-C4' energy: -21.540
flat angles P-C4'-P energy: -9.644
tors. eta vs tors. theta energy: -17.530
Dist. restrs. and SS energy: 2.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 204
Temperature: 1.221429
Total energy: -281.327018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.327018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.430527 (E_RNA)
where:
Base-Base interactions energy: -201.997
where: short stacking energy: -78.241
Base-Backbone interact. energy: -0.580
local terms energy: -78.854081
where:
bonds (distance) C4'-P energy: -19.600
bonds (distance) P-C4' energy: -17.073
flat angles C4'-P-C4' energy: -15.758
flat angles P-C4'-P energy: -10.976
tors. eta vs tors. theta energy: -15.447
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: 6
=====================================
Write number: 204
Temperature: 1.285714
Total energy: -222.384263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.384263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.241146 (E_RNA)
where:
Base-Base interactions energy: -163.184
where: short stacking energy: -61.933
Base-Backbone interact. energy: -1.626
local terms energy: -62.431144
where:
bonds (distance) C4'-P energy: -19.495
bonds (distance) P-C4' energy: -11.270
flat angles C4'-P-C4' energy: -18.199
flat angles P-C4'-P energy: -5.874
tors. eta vs tors. theta energy: -7.593
Dist. restrs. and SS energy: 4.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -182.675349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.675349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.236149 (E_RNA)
where:
Base-Base interactions energy: -119.922
where: short stacking energy: -41.208
Base-Backbone interact. energy: 3.401
local terms energy: -70.715999
where:
bonds (distance) C4'-P energy: -17.707
bonds (distance) P-C4' energy: -21.958
flat angles C4'-P-C4' energy: -19.372
flat angles P-C4'-P energy: -6.235
tors. eta vs tors. theta energy: -5.444
Dist. restrs. and SS energy: 4.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -345.448936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.448936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.584523 (E_RNA)
where:
Base-Base interactions energy: -248.902
where: short stacking energy: -91.509
Base-Backbone interact. energy: -0.595
local terms energy: -96.087174
where:
bonds (distance) C4'-P energy: -19.480
bonds (distance) P-C4' energy: -20.722
flat angles C4'-P-C4' energy: -22.258
flat angles P-C4'-P energy: -9.393
tors. eta vs tors. theta energy: -24.236
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 205
Temperature: 0.964286
Total energy: -317.841010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.841010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.938312 (E_RNA)
where:
Base-Base interactions energy: -232.055
where: short stacking energy: -87.011
Base-Backbone interact. energy: -0.124
local terms energy: -85.759543
where:
bonds (distance) C4'-P energy: -12.988
bonds (distance) P-C4' energy: -19.395
flat angles C4'-P-C4' energy: -19.704
flat angles P-C4'-P energy: -13.362
tors. eta vs tors. theta energy: -20.311
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: 3
=====================================
Write number: 205
Temperature: 1.028571
Total energy: -328.040842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.040842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.063329 (E_RNA)
where:
Base-Base interactions energy: -231.602
where: short stacking energy: -89.299
Base-Backbone interact. energy: -0.571
local terms energy: -95.890811
where:
bonds (distance) C4'-P energy: -19.911
bonds (distance) P-C4' energy: -16.477
flat angles C4'-P-C4' energy: -22.424
flat angles P-C4'-P energy: -13.909
tors. eta vs tors. theta energy: -23.170
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 205
Temperature: 1.092857
Total energy: -288.728539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.728539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.829104 (E_RNA)
where:
Base-Base interactions energy: -211.209
where: short stacking energy: -75.588
Base-Backbone interact. energy: -0.290
local terms energy: -77.329783
where:
bonds (distance) C4'-P energy: -12.214
bonds (distance) P-C4' energy: -19.597
flat angles C4'-P-C4' energy: -18.561
flat angles P-C4'-P energy: -11.775
tors. eta vs tors. theta energy: -15.182
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: 5
=====================================
Write number: 205
Temperature: 1.157143
Total energy: -226.565630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.565630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.282375 (E_RNA)
where:
Base-Base interactions energy: -158.998
where: short stacking energy: -63.155
Base-Backbone interact. energy: -1.041
local terms energy: -72.243445
where:
bonds (distance) C4'-P energy: -21.388
bonds (distance) P-C4' energy: -19.735
flat angles C4'-P-C4' energy: -13.604
flat angles P-C4'-P energy: -8.386
tors. eta vs tors. theta energy: -9.132
Dist. restrs. and SS energy: 5.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 205
Temperature: 1.221429
Total energy: -285.888849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.888849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.032980 (E_RNA)
where:
Base-Base interactions energy: -206.466
where: short stacking energy: -74.756
Base-Backbone interact. energy: -1.067
local terms energy: -78.500351
where:
bonds (distance) C4'-P energy: -16.222
bonds (distance) P-C4' energy: -17.787
flat angles C4'-P-C4' energy: -16.853
flat angles P-C4'-P energy: -10.433
tors. eta vs tors. theta energy: -17.205
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 205
Temperature: 1.285714
Total energy: -224.412592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.412592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.882959 (E_RNA)
where:
Base-Base interactions energy: -162.833
where: short stacking energy: -62.671
Base-Backbone interact. energy: -1.287
local terms energy: -60.763234
where:
bonds (distance) C4'-P energy: -13.800
bonds (distance) P-C4' energy: -19.508
flat angles C4'-P-C4' energy: -11.014
flat angles P-C4'-P energy: -9.751
tors. eta vs tors. theta energy: -6.690
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: 8, replica: 2
=====================================
Write number: 205
Temperature: 1.350000
Total energy: -201.561081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.561081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.270147 (E_RNA)
where:
Base-Base interactions energy: -125.176
where: short stacking energy: -50.770
Base-Backbone interact. energy: 2.167
local terms energy: -81.260769
where:
bonds (distance) C4'-P energy: -21.360
bonds (distance) P-C4' energy: -23.047
flat angles C4'-P-C4' energy: -19.150
flat angles P-C4'-P energy: -6.907
tors. eta vs tors. theta energy: -10.796
Dist. restrs. and SS energy: 2.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 206
Temperature: 0.900000
Total energy: -339.679526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.679526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.845321 (E_RNA)
where:
Base-Base interactions energy: -240.660
where: short stacking energy: -99.196
Base-Backbone interact. energy: -0.785
local terms energy: -98.399820
where:
bonds (distance) C4'-P energy: -17.651
bonds (distance) P-C4' energy: -23.025
flat angles C4'-P-C4' energy: -20.273
flat angles P-C4'-P energy: -11.070
tors. eta vs tors. theta energy: -26.381
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: 2, replica: 7
=====================================
Write number: 206
Temperature: 0.964286
Total energy: -320.333594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.333594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.607774 (E_RNA)
where:
Base-Base interactions energy: -230.468
where: short stacking energy: -91.183
Base-Backbone interact. energy: -0.387
local terms energy: -89.751873
where:
bonds (distance) C4'-P energy: -17.435
bonds (distance) P-C4' energy: -18.332
flat angles C4'-P-C4' energy: -20.113
flat angles P-C4'-P energy: -13.849
tors. eta vs tors. theta energy: -20.022
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: 3
=====================================
Write number: 206
Temperature: 1.028571
Total energy: -301.968327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.968327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.095466 (E_RNA)
where:
Base-Base interactions energy: -218.610
where: short stacking energy: -79.740
Base-Backbone interact. energy: -0.544
local terms energy: -82.941731
where:
bonds (distance) C4'-P energy: -16.184
bonds (distance) P-C4' energy: -17.216
flat angles C4'-P-C4' energy: -16.830
flat angles P-C4'-P energy: -14.318
tors. eta vs tors. theta energy: -18.394
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: 206
Temperature: 1.092857
Total energy: -310.536020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.536020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.622418 (E_RNA)
where:
Base-Base interactions energy: -220.900
where: short stacking energy: -87.740
Base-Backbone interact. energy: -0.371
local terms energy: -89.352241
where:
bonds (distance) C4'-P energy: -15.417
bonds (distance) P-C4' energy: -16.029
flat angles C4'-P-C4' energy: -21.210
flat angles P-C4'-P energy: -12.124
tors. eta vs tors. theta energy: -24.573
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 206
Temperature: 1.157143
Total energy: -294.245347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.245347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.361845 (E_RNA)
where:
Base-Base interactions energy: -221.747
where: short stacking energy: -84.361
Base-Backbone interact. energy: 0.397
local terms energy: -73.011777
where:
bonds (distance) C4'-P energy: -13.683
bonds (distance) P-C4' energy: -13.880
flat angles C4'-P-C4' energy: -17.796
flat angles P-C4'-P energy: -9.352
tors. eta vs tors. theta energy: -18.301
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: 5
=====================================
Write number: 206
Temperature: 1.221429
Total energy: -223.539860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.539860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.437516 (E_RNA)
where:
Base-Base interactions energy: -154.395
where: short stacking energy: -61.118
Base-Backbone interact. energy: -0.232
local terms energy: -74.811089
where:
bonds (distance) C4'-P energy: -19.437
bonds (distance) P-C4' energy: -16.153
flat angles C4'-P-C4' energy: -18.086
flat angles P-C4'-P energy: -13.410
tors. eta vs tors. theta energy: -7.725
Dist. restrs. and SS energy: 5.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 206
Temperature: 1.285714
Total energy: -237.913365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.913365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.036274 (E_RNA)
where:
Base-Base interactions energy: -167.556
where: short stacking energy: -59.678
Base-Backbone interact. energy: -0.273
local terms energy: -70.207010
where:
bonds (distance) C4'-P energy: -13.133
bonds (distance) P-C4' energy: -20.976
flat angles C4'-P-C4' energy: -15.667
flat angles P-C4'-P energy: -10.179
tors. eta vs tors. theta energy: -10.252
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: 2
=====================================
Write number: 206
Temperature: 1.350000
Total energy: -200.225481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.225481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.465397 (E_RNA)
where:
Base-Base interactions energy: -138.387
where: short stacking energy: -59.461
Base-Backbone interact. energy: -1.009
local terms energy: -67.069444
where:
bonds (distance) C4'-P energy: -16.885
bonds (distance) P-C4' energy: -16.157
flat angles C4'-P-C4' energy: -17.972
flat angles P-C4'-P energy: -6.858
tors. eta vs tors. theta energy: -9.198
Dist. restrs. and SS energy: 6.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -342.565448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.565448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.690157 (E_RNA)
where:
Base-Base interactions energy: -242.350
where: short stacking energy: -103.255
Base-Backbone interact. energy: -1.094
local terms energy: -99.246235
where:
bonds (distance) C4'-P energy: -18.461
bonds (distance) P-C4' energy: -23.399
flat angles C4'-P-C4' energy: -16.237
flat angles P-C4'-P energy: -16.460
tors. eta vs tors. theta energy: -24.688
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 207
Temperature: 0.964286
Total energy: -320.659234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.659234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.666931 (E_RNA)
where:
Base-Base interactions energy: -231.839
where: short stacking energy: -88.305
Base-Backbone interact. energy: -0.738
local terms energy: -88.089860
where:
bonds (distance) C4'-P energy: -20.403
bonds (distance) P-C4' energy: -17.273
flat angles C4'-P-C4' energy: -18.182
flat angles P-C4'-P energy: -9.675
tors. eta vs tors. theta energy: -22.557
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: 7
=====================================
Write number: 207
Temperature: 1.028571
Total energy: -329.085008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.085008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.166115 (E_RNA)
where:
Base-Base interactions energy: -232.287
where: short stacking energy: -95.851
Base-Backbone interact. energy: -0.386
local terms energy: -96.493218
where:
bonds (distance) C4'-P energy: -19.036
bonds (distance) P-C4' energy: -17.932
flat angles C4'-P-C4' energy: -20.119
flat angles P-C4'-P energy: -16.159
tors. eta vs tors. theta energy: -23.247
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 207
Temperature: 1.092857
Total energy: -327.741699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.741699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.741699 (E_RNA)
where:
Base-Base interactions energy: -234.453
where: short stacking energy: -98.721
Base-Backbone interact. energy: -0.290
local terms energy: -92.998229
where:
bonds (distance) C4'-P energy: -19.733
bonds (distance) P-C4' energy: -19.835
flat angles C4'-P-C4' energy: -17.002
flat angles P-C4'-P energy: -10.246
tors. eta vs tors. theta energy: -26.182
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: 207
Temperature: 1.157143
Total energy: -281.647779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.647779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.702594 (E_RNA)
where:
Base-Base interactions energy: -208.664
where: short stacking energy: -78.083
Base-Backbone interact. energy: -0.957
local terms energy: -72.081334
where:
bonds (distance) C4'-P energy: -14.796
bonds (distance) P-C4' energy: -20.400
flat angles C4'-P-C4' energy: -16.182
flat angles P-C4'-P energy: -9.228
tors. eta vs tors. theta energy: -11.475
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: 207
Temperature: 1.221429
Total energy: -237.393571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.393571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.461160 (E_RNA)
where:
Base-Base interactions energy: -164.782
where: short stacking energy: -56.365
Base-Backbone interact. energy: -0.236
local terms energy: -72.442610
where:
bonds (distance) C4'-P energy: -14.347
bonds (distance) P-C4' energy: -20.668
flat angles C4'-P-C4' energy: -16.571
flat angles P-C4'-P energy: -9.915
tors. eta vs tors. theta energy: -10.941
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: 5
=====================================
Write number: 207
Temperature: 1.285714
Total energy: -215.719464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.719464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.490763 (E_RNA)
where:
Base-Base interactions energy: -150.384
where: short stacking energy: -59.585
Base-Backbone interact. energy: -0.468
local terms energy: -71.638909
where:
bonds (distance) C4'-P energy: -17.000
bonds (distance) P-C4' energy: -12.000
flat angles C4'-P-C4' energy: -17.255
flat angles P-C4'-P energy: -13.456
tors. eta vs tors. theta energy: -11.929
Dist. restrs. and SS energy: 6.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -184.836568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.836568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.273389 (E_RNA)
where:
Base-Base interactions energy: -125.642
where: short stacking energy: -45.724
Base-Backbone interact. energy: 1.489
local terms energy: -71.120323
where:
bonds (distance) C4'-P energy: -13.318
bonds (distance) P-C4' energy: -20.549
flat angles C4'-P-C4' energy: -17.886
flat angles P-C4'-P energy: -15.157
tors. eta vs tors. theta energy: -4.211
Dist. restrs. and SS energy: 10.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 208
Temperature: 0.900000
Total energy: -333.989444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.989444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.104204 (E_RNA)
where:
Base-Base interactions energy: -235.846
where: short stacking energy: -96.568
Base-Backbone interact. energy: -1.710
local terms energy: -96.548146
where:
bonds (distance) C4'-P energy: -15.842
bonds (distance) P-C4' energy: -21.780
flat angles C4'-P-C4' energy: -17.609
flat angles P-C4'-P energy: -14.894
tors. eta vs tors. theta energy: -26.423
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: 2, replica: 3
=====================================
Write number: 208
Temperature: 0.964286
Total energy: -313.928848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.928848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.144642 (E_RNA)
where:
Base-Base interactions energy: -221.576
where: short stacking energy: -81.100
Base-Backbone interact. energy: -0.599
local terms energy: -91.970466
where:
bonds (distance) C4'-P energy: -20.672
bonds (distance) P-C4' energy: -19.817
flat angles C4'-P-C4' energy: -17.451
flat angles P-C4'-P energy: -14.754
tors. eta vs tors. theta energy: -19.275
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 208
Temperature: 1.028571
Total energy: -316.363295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.363295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.678346 (E_RNA)
where:
Base-Base interactions energy: -222.882
where: short stacking energy: -92.688
Base-Backbone interact. energy: -0.274
local terms energy: -93.521607
where:
bonds (distance) C4'-P energy: -17.663
bonds (distance) P-C4' energy: -17.095
flat angles C4'-P-C4' energy: -18.053
flat angles P-C4'-P energy: -17.569
tors. eta vs tors. theta energy: -23.142
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 208
Temperature: 1.092857
Total energy: -302.290434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.290434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.344420 (E_RNA)
where:
Base-Base interactions energy: -214.056
where: short stacking energy: -87.227
Base-Backbone interact. energy: -0.414
local terms energy: -87.874336
where:
bonds (distance) C4'-P energy: -16.019
bonds (distance) P-C4' energy: -20.502
flat angles C4'-P-C4' energy: -20.302
flat angles P-C4'-P energy: -9.637
tors. eta vs tors. theta energy: -21.415
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 208
Temperature: 1.157143
Total energy: -279.921238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.921238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.105339 (E_RNA)
where:
Base-Base interactions energy: -202.690
where: short stacking energy: -71.569
Base-Backbone interact. energy: -0.589
local terms energy: -76.826055
where:
bonds (distance) C4'-P energy: -18.271
bonds (distance) P-C4' energy: -17.604
flat angles C4'-P-C4' energy: -15.662
flat angles P-C4'-P energy: -14.691
tors. eta vs tors. theta energy: -10.597
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: 6, replica: 6
=====================================
Write number: 208
Temperature: 1.221429
Total energy: -252.290438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.290438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.374122 (E_RNA)
where:
Base-Base interactions energy: -181.695
where: short stacking energy: -63.517
Base-Backbone interact. energy: 0.362
local terms energy: -71.041685
where:
bonds (distance) C4'-P energy: -15.229
bonds (distance) P-C4' energy: -18.730
flat angles C4'-P-C4' energy: -15.498
flat angles P-C4'-P energy: -10.106
tors. eta vs tors. theta energy: -11.479
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: 208
Temperature: 1.285714
Total energy: -220.501641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.501641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.909693 (E_RNA)
where:
Base-Base interactions energy: -147.277
where: short stacking energy: -53.438
Base-Backbone interact. energy: -0.806
local terms energy: -75.826806
where:
bonds (distance) C4'-P energy: -16.959
bonds (distance) P-C4' energy: -11.369
flat angles C4'-P-C4' energy: -22.069
flat angles P-C4'-P energy: -11.609
tors. eta vs tors. theta energy: -13.821
Dist. restrs. and SS energy: 3.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 208
Temperature: 1.350000
Total energy: -193.415729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.415729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.475832 (E_RNA)
where:
Base-Base interactions energy: -138.284
where: short stacking energy: -48.067
Base-Backbone interact. energy: -0.719
local terms energy: -60.472724
where:
bonds (distance) C4'-P energy: -14.424
bonds (distance) P-C4' energy: -15.666
flat angles C4'-P-C4' energy: -13.677
flat angles P-C4'-P energy: -8.461
tors. eta vs tors. theta energy: -8.245
Dist. restrs. and SS energy: 6.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 209
Temperature: 0.900000
Total energy: -340.914090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.914090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.945448 (E_RNA)
where:
Base-Base interactions energy: -239.898
where: short stacking energy: -97.341
Base-Backbone interact. energy: -0.376
local terms energy: -100.670941
where:
bonds (distance) C4'-P energy: -20.424
bonds (distance) P-C4' energy: -19.143
flat angles C4'-P-C4' energy: -18.816
flat angles P-C4'-P energy: -17.223
tors. eta vs tors. theta energy: -25.066
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: 209
Temperature: 0.964286
Total energy: -318.033712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.033712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.278010 (E_RNA)
where:
Base-Base interactions energy: -234.564
where: short stacking energy: -91.766
Base-Backbone interact. energy: -0.561
local terms energy: -83.152624
where:
bonds (distance) C4'-P energy: -11.217
bonds (distance) P-C4' energy: -18.617
flat angles C4'-P-C4' energy: -18.401
flat angles P-C4'-P energy: -13.940
tors. eta vs tors. theta energy: -20.977
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: 3
=====================================
Write number: 209
Temperature: 1.028571
Total energy: -305.024628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.024628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.384873 (E_RNA)
where:
Base-Base interactions energy: -222.434
where: short stacking energy: -76.797
Base-Backbone interact. energy: -0.255
local terms energy: -82.695919
where:
bonds (distance) C4'-P energy: -15.661
bonds (distance) P-C4' energy: -15.968
flat angles C4'-P-C4' energy: -19.055
flat angles P-C4'-P energy: -13.276
tors. eta vs tors. theta energy: -18.735
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: 209
Temperature: 1.092857
Total energy: -308.202472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.202472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.265701 (E_RNA)
where:
Base-Base interactions energy: -224.846
where: short stacking energy: -83.416
Base-Backbone interact. energy: -0.473
local terms energy: -82.947040
where:
bonds (distance) C4'-P energy: -19.811
bonds (distance) P-C4' energy: -16.881
flat angles C4'-P-C4' energy: -16.980
flat angles P-C4'-P energy: -10.024
tors. eta vs tors. theta energy: -19.251
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: 1
=====================================
Write number: 209
Temperature: 1.157143
Total energy: -286.084115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.084115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.268096 (E_RNA)
where:
Base-Base interactions energy: -203.585
where: short stacking energy: -75.991
Base-Backbone interact. energy: 0.637
local terms energy: -83.320443
where:
bonds (distance) C4'-P energy: -20.415
bonds (distance) P-C4' energy: -20.122
flat angles C4'-P-C4' energy: -16.700
flat angles P-C4'-P energy: -13.918
tors. eta vs tors. theta energy: -12.165
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: 6, replica: 6
=====================================
Write number: 209
Temperature: 1.221429
Total energy: -246.002483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.002483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.236855 (E_RNA)
where:
Base-Base interactions energy: -181.702
where: short stacking energy: -62.295
Base-Backbone interact. energy: -0.452
local terms energy: -64.083053
where:
bonds (distance) C4'-P energy: -16.027
bonds (distance) P-C4' energy: -20.583
flat angles C4'-P-C4' energy: -12.940
flat angles P-C4'-P energy: -6.037
tors. eta vs tors. theta energy: -8.497
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 209
Temperature: 1.285714
Total energy: -213.588937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.588937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.936727 (E_RNA)
where:
Base-Base interactions energy: -149.618
where: short stacking energy: -52.849
Base-Backbone interact. energy: 1.174
local terms energy: -68.492481
where:
bonds (distance) C4'-P energy: -17.431
bonds (distance) P-C4' energy: -21.010
flat angles C4'-P-C4' energy: -17.615
flat angles P-C4'-P energy: -6.041
tors. eta vs tors. theta energy: -6.396
Dist. restrs. and SS energy: 3.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -191.075824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.075824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.609487 (E_RNA)
where:
Base-Base interactions energy: -134.931
where: short stacking energy: -46.180
Base-Backbone interact. energy: -0.407
local terms energy: -59.271289
where:
bonds (distance) C4'-P energy: -10.469
bonds (distance) P-C4' energy: -17.451
flat angles C4'-P-C4' energy: -14.098
flat angles P-C4'-P energy: -10.683
tors. eta vs tors. theta energy: -6.570
Dist. restrs. and SS energy: 3.534 (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: 4
=====================================
Write number: 210
Temperature: 0.900000
Total energy: -334.752963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.752963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.758795 (E_RNA)
where:
Base-Base interactions energy: -241.952
where: short stacking energy: -96.490
Base-Backbone interact. energy: -0.523
local terms energy: -92.283856
where:
bonds (distance) C4'-P energy: -18.599
bonds (distance) P-C4' energy: -20.401
flat angles C4'-P-C4' energy: -20.059
flat angles P-C4'-P energy: -13.084
tors. eta vs tors. theta energy: -20.142
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 210
Temperature: 0.964286
Total energy: -322.169442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.169442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.257816 (E_RNA)
where:
Base-Base interactions energy: -225.950
where: short stacking energy: -88.472
Base-Backbone interact. energy: -0.686
local terms energy: -95.622387
where:
bonds (distance) C4'-P energy: -19.899
bonds (distance) P-C4' energy: -16.728
flat angles C4'-P-C4' energy: -19.936
flat angles P-C4'-P energy: -14.104
tors. eta vs tors. theta energy: -24.956
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 210
Temperature: 1.028571
Total energy: -315.216134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.216134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.601763 (E_RNA)
where:
Base-Base interactions energy: -229.456
where: short stacking energy: -98.357
Base-Backbone interact. energy: 1.165
local terms energy: -87.310245
where:
bonds (distance) C4'-P energy: -17.617
bonds (distance) P-C4' energy: -16.548
flat angles C4'-P-C4' energy: -17.340
flat angles P-C4'-P energy: -13.148
tors. eta vs tors. theta energy: -22.658
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: 3
=====================================
Write number: 210
Temperature: 1.092857
Total energy: -309.940001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.940001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.957909 (E_RNA)
where:
Base-Base interactions energy: -222.423
where: short stacking energy: -83.394
Base-Backbone interact. energy: -1.797
local terms energy: -85.737335
where:
bonds (distance) C4'-P energy: -14.167
bonds (distance) P-C4' energy: -20.429
flat angles C4'-P-C4' energy: -15.879
flat angles P-C4'-P energy: -12.187
tors. eta vs tors. theta energy: -23.074
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: 1
=====================================
Write number: 210
Temperature: 1.157143
Total energy: -288.334410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.334410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.478836 (E_RNA)
where:
Base-Base interactions energy: -203.466
where: short stacking energy: -76.839
Base-Backbone interact. energy: -1.507
local terms energy: -83.505640
where:
bonds (distance) C4'-P energy: -15.779
bonds (distance) P-C4' energy: -19.104
flat angles C4'-P-C4' energy: -19.644
flat angles P-C4'-P energy: -13.880
tors. eta vs tors. theta energy: -15.098
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: 6
=====================================
Write number: 210
Temperature: 1.221429
Total energy: -247.009152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.009152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.608372 (E_RNA)
where:
Base-Base interactions energy: -180.645
where: short stacking energy: -62.887
Base-Backbone interact. energy: -0.543
local terms energy: -66.420552
where:
bonds (distance) C4'-P energy: -10.190
bonds (distance) P-C4' energy: -17.682
flat angles C4'-P-C4' energy: -18.584
flat angles P-C4'-P energy: -10.695
tors. eta vs tors. theta energy: -9.270
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 210
Temperature: 1.285714
Total energy: -200.667558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.667558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.007337 (E_RNA)
where:
Base-Base interactions energy: -130.879
where: short stacking energy: -50.073
Base-Backbone interact. energy: -2.554
local terms energy: -71.573674
where:
bonds (distance) C4'-P energy: -17.565
bonds (distance) P-C4' energy: -17.150
flat angles C4'-P-C4' energy: -15.213
flat angles P-C4'-P energy: -12.540
tors. eta vs tors. theta energy: -9.106
Dist. restrs. and SS energy: 4.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -214.766831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.766831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.351536 (E_RNA)
where:
Base-Base interactions energy: -158.584
where: short stacking energy: -66.152
Base-Backbone interact. energy: -0.486
local terms energy: -59.282316
where:
bonds (distance) C4'-P energy: -11.735
bonds (distance) P-C4' energy: -14.146
flat angles C4'-P-C4' energy: -11.573
flat angles P-C4'-P energy: -9.729
tors. eta vs tors. theta energy: -12.101
Dist. restrs. and SS energy: 3.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -341.134000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.134000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.309115 (E_RNA)
where:
Base-Base interactions energy: -257.584
where: short stacking energy: -101.240
Base-Backbone interact. energy: -0.455
local terms energy: -83.270191
where:
bonds (distance) C4'-P energy: -14.851
bonds (distance) P-C4' energy: -14.557
flat angles C4'-P-C4' energy: -19.671
flat angles P-C4'-P energy: -12.540
tors. eta vs tors. theta energy: -21.651
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: 2, replica: 7
=====================================
Write number: 211
Temperature: 0.964286
Total energy: -328.086078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.086078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.116685 (E_RNA)
where:
Base-Base interactions energy: -236.060
where: short stacking energy: -91.165
Base-Backbone interact. energy: 0.730
local terms energy: -92.787420
where:
bonds (distance) C4'-P energy: -16.814
bonds (distance) P-C4' energy: -19.625
flat angles C4'-P-C4' energy: -18.923
flat angles P-C4'-P energy: -12.270
tors. eta vs tors. theta energy: -25.156
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: 8
=====================================
Write number: 211
Temperature: 1.028571
Total energy: -321.518808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.518808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.566821 (E_RNA)
where:
Base-Base interactions energy: -231.502
where: short stacking energy: -98.748
Base-Backbone interact. energy: -1.184
local terms energy: -88.881726
where:
bonds (distance) C4'-P energy: -13.555
bonds (distance) P-C4' energy: -17.471
flat angles C4'-P-C4' energy: -18.610
flat angles P-C4'-P energy: -14.406
tors. eta vs tors. theta energy: -24.840
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: 3
=====================================
Write number: 211
Temperature: 1.092857
Total energy: -300.753543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.753543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.841097 (E_RNA)
where:
Base-Base interactions energy: -213.795
where: short stacking energy: -77.059
Base-Backbone interact. energy: -0.444
local terms energy: -86.602755
where:
bonds (distance) C4'-P energy: -18.158
bonds (distance) P-C4' energy: -21.017
flat angles C4'-P-C4' energy: -17.675
flat angles P-C4'-P energy: -10.220
tors. eta vs tors. theta energy: -19.533
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: 1
=====================================
Write number: 211
Temperature: 1.157143
Total energy: -293.645400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.645400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.677021 (E_RNA)
where:
Base-Base interactions energy: -205.911
where: short stacking energy: -81.183
Base-Backbone interact. energy: -0.392
local terms energy: -87.374779
where:
bonds (distance) C4'-P energy: -16.189
bonds (distance) P-C4' energy: -18.555
flat angles C4'-P-C4' energy: -18.996
flat angles P-C4'-P energy: -15.208
tors. eta vs tors. theta energy: -18.427
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: 6
=====================================
Write number: 211
Temperature: 1.221429
Total energy: -250.366432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.366432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.668667 (E_RNA)
where:
Base-Base interactions energy: -172.841
where: short stacking energy: -59.211
Base-Backbone interact. energy: -0.587
local terms energy: -77.240405
where:
bonds (distance) C4'-P energy: -18.325
bonds (distance) P-C4' energy: -18.173
flat angles C4'-P-C4' energy: -16.623
flat angles P-C4'-P energy: -10.942
tors. eta vs tors. theta energy: -13.178
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: 7, replica: 2
=====================================
Write number: 211
Temperature: 1.285714
Total energy: -192.406719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.406719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.688332 (E_RNA)
where:
Base-Base interactions energy: -127.199
where: short stacking energy: -52.707
Base-Backbone interact. energy: 0.314
local terms energy: -68.803538
where:
bonds (distance) C4'-P energy: -17.431
bonds (distance) P-C4' energy: -15.809
flat angles C4'-P-C4' energy: -15.014
flat angles P-C4'-P energy: -11.121
tors. eta vs tors. theta energy: -9.428
Dist. restrs. and SS energy: 3.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -210.392940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.392940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.838776 (E_RNA)
where:
Base-Base interactions energy: -147.680
where: short stacking energy: -62.695
Base-Backbone interact. energy: 2.256
local terms energy: -70.415282
where:
bonds (distance) C4'-P energy: -19.596
bonds (distance) P-C4' energy: -15.478
flat angles C4'-P-C4' energy: -14.924
flat angles P-C4'-P energy: -7.423
tors. eta vs tors. theta energy: -12.994
Dist. restrs. and SS energy: 5.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 212
Temperature: 0.900000
Total energy: -325.419263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.419263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.419263 (E_RNA)
where:
Base-Base interactions energy: -228.473
where: short stacking energy: -91.357
Base-Backbone interact. energy: -0.527
local terms energy: -96.419017
where:
bonds (distance) C4'-P energy: -18.520
bonds (distance) P-C4' energy: -17.957
flat angles C4'-P-C4' energy: -21.538
flat angles P-C4'-P energy: -15.948
tors. eta vs tors. theta energy: -22.455
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: 212
Temperature: 0.964286
Total energy: -337.695274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.695274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.757769 (E_RNA)
where:
Base-Base interactions energy: -247.326
where: short stacking energy: -93.631
Base-Backbone interact. energy: -0.203
local terms energy: -90.229111
where:
bonds (distance) C4'-P energy: -19.160
bonds (distance) P-C4' energy: -16.927
flat angles C4'-P-C4' energy: -21.625
flat angles P-C4'-P energy: -9.902
tors. eta vs tors. theta energy: -22.615
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 212
Temperature: 1.028571
Total energy: -324.060756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.060756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.083152 (E_RNA)
where:
Base-Base interactions energy: -229.387
where: short stacking energy: -87.997
Base-Backbone interact. energy: -0.764
local terms energy: -93.932780
where:
bonds (distance) C4'-P energy: -19.463
bonds (distance) P-C4' energy: -15.817
flat angles C4'-P-C4' energy: -19.801
flat angles P-C4'-P energy: -14.976
tors. eta vs tors. theta energy: -23.876
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 212
Temperature: 1.092857
Total energy: -337.778203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.778203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.881120 (E_RNA)
where:
Base-Base interactions energy: -243.631
where: short stacking energy: -104.112
Base-Backbone interact. energy: -0.196
local terms energy: -94.053852
where:
bonds (distance) C4'-P energy: -13.866
bonds (distance) P-C4' energy: -15.305
flat angles C4'-P-C4' energy: -22.682
flat angles P-C4'-P energy: -17.164
tors. eta vs tors. theta energy: -25.037
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: 6
=====================================
Write number: 212
Temperature: 1.157143
Total energy: -258.881085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.881085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.032192 (E_RNA)
where:
Base-Base interactions energy: -188.157
where: short stacking energy: -59.552
Base-Backbone interact. energy: 0.149
local terms energy: -71.024240
where:
bonds (distance) C4'-P energy: -10.106
bonds (distance) P-C4' energy: -16.802
flat angles C4'-P-C4' energy: -18.234
flat angles P-C4'-P energy: -15.450
tors. eta vs tors. theta energy: -10.431
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: 1
=====================================
Write number: 212
Temperature: 1.221429
Total energy: -280.096799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.096799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.171129 (E_RNA)
where:
Base-Base interactions energy: -206.443
where: short stacking energy: -77.500
Base-Backbone interact. energy: -0.424
local terms energy: -73.304189
where:
bonds (distance) C4'-P energy: -15.944
bonds (distance) P-C4' energy: -11.601
flat angles C4'-P-C4' energy: -19.494
flat angles P-C4'-P energy: -12.491
tors. eta vs tors. theta energy: -13.774
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: 2
=====================================
Write number: 212
Temperature: 1.285714
Total energy: -199.998102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.998102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.466112 (E_RNA)
where:
Base-Base interactions energy: -138.857
where: short stacking energy: -60.232
Base-Backbone interact. energy: -0.360
local terms energy: -65.248984
where:
bonds (distance) C4'-P energy: -10.468
bonds (distance) P-C4' energy: -20.093
flat angles C4'-P-C4' energy: -17.925
flat angles P-C4'-P energy: -8.553
tors. eta vs tors. theta energy: -8.210
Dist. restrs. and SS energy: 4.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 212
Temperature: 1.350000
Total energy: -200.078965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.078965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.048867 (E_RNA)
where:
Base-Base interactions energy: -144.023
where: short stacking energy: -67.054
Base-Backbone interact. energy: 1.165
local terms energy: -67.190463
where:
bonds (distance) C4'-P energy: -15.152
bonds (distance) P-C4' energy: -13.328
flat angles C4'-P-C4' energy: -16.669
flat angles P-C4'-P energy: -10.101
tors. eta vs tors. theta energy: -11.941
Dist. restrs. and SS energy: 9.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 213
Temperature: 0.900000
Total energy: -327.045691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.045691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.052191 (E_RNA)
where:
Base-Base interactions energy: -233.806
where: short stacking energy: -89.112
Base-Backbone interact. energy: -0.704
local terms energy: -92.541741
where:
bonds (distance) C4'-P energy: -14.718
bonds (distance) P-C4' energy: -21.176
flat angles C4'-P-C4' energy: -22.122
flat angles P-C4'-P energy: -13.669
tors. eta vs tors. theta energy: -20.856
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: 4
=====================================
Write number: 213
Temperature: 0.964286
Total energy: -327.964473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.964473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.082914 (E_RNA)
where:
Base-Base interactions energy: -229.832
where: short stacking energy: -88.353
Base-Backbone interact. energy: -0.327
local terms energy: -97.923566
where:
bonds (distance) C4'-P energy: -17.608
bonds (distance) P-C4' energy: -21.063
flat angles C4'-P-C4' energy: -22.546
flat angles P-C4'-P energy: -16.602
tors. eta vs tors. theta energy: -20.104
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: 3, replica: 8
=====================================
Write number: 213
Temperature: 1.028571
Total energy: -324.334759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.334759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.345817 (E_RNA)
where:
Base-Base interactions energy: -231.377
where: short stacking energy: -92.972
Base-Backbone interact. energy: -0.624
local terms energy: -92.344899
where:
bonds (distance) C4'-P energy: -13.228
bonds (distance) P-C4' energy: -20.238
flat angles C4'-P-C4' energy: -21.551
flat angles P-C4'-P energy: -12.225
tors. eta vs tors. theta energy: -25.103
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 213
Temperature: 1.092857
Total energy: -262.446680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.446680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.457198 (E_RNA)
where:
Base-Base interactions energy: -184.298
where: short stacking energy: -57.127
Base-Backbone interact. energy: -0.546
local terms energy: -77.613464
where:
bonds (distance) C4'-P energy: -14.885
bonds (distance) P-C4' energy: -19.129
flat angles C4'-P-C4' energy: -20.651
flat angles P-C4'-P energy: -11.450
tors. eta vs tors. theta energy: -11.499
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: 3
=====================================
Write number: 213
Temperature: 1.157143
Total energy: -315.724463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.724463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.863526 (E_RNA)
where:
Base-Base interactions energy: -232.697
where: short stacking energy: -87.759
Base-Backbone interact. energy: -0.618
local terms energy: -82.548415
where:
bonds (distance) C4'-P energy: -12.259
bonds (distance) P-C4' energy: -16.609
flat angles C4'-P-C4' energy: -20.661
flat angles P-C4'-P energy: -12.874
tors. eta vs tors. theta energy: -20.145
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: 1
=====================================
Write number: 213
Temperature: 1.221429
Total energy: -281.460272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.460272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.547784 (E_RNA)
where:
Base-Base interactions energy: -201.465
where: short stacking energy: -66.676
Base-Backbone interact. energy: -0.398
local terms energy: -79.684710
where:
bonds (distance) C4'-P energy: -16.105
bonds (distance) P-C4' energy: -18.511
flat angles C4'-P-C4' energy: -15.606
flat angles P-C4'-P energy: -13.798
tors. eta vs tors. theta energy: -15.665
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 213
Temperature: 1.285714
Total energy: -193.533923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.533923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.670649 (E_RNA)
where:
Base-Base interactions energy: -132.542
where: short stacking energy: -47.616
Base-Backbone interact. energy: 1.007
local terms energy: -64.136121
where:
bonds (distance) C4'-P energy: -16.957
bonds (distance) P-C4' energy: -17.879
flat angles C4'-P-C4' energy: -14.786
flat angles P-C4'-P energy: -6.560
tors. eta vs tors. theta energy: -7.954
Dist. restrs. and SS energy: 2.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 213
Temperature: 1.350000
Total energy: -197.130317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.130317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.373986 (E_RNA)
where:
Base-Base interactions energy: -132.003
where: short stacking energy: -47.446
Base-Backbone interact. energy: -0.348
local terms energy: -68.023048
where:
bonds (distance) C4'-P energy: -14.797
bonds (distance) P-C4' energy: -13.237
flat angles C4'-P-C4' energy: -16.558
flat angles P-C4'-P energy: -11.148
tors. eta vs tors. theta energy: -12.283
Dist. restrs. and SS energy: 3.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 214
Temperature: 0.900000
Total energy: -325.289198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.289198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.313515 (E_RNA)
where:
Base-Base interactions energy: -231.994
where: short stacking energy: -92.751
Base-Backbone interact. energy: 0.940
local terms energy: -94.259932
where:
bonds (distance) C4'-P energy: -17.865
bonds (distance) P-C4' energy: -20.517
flat angles C4'-P-C4' energy: -17.863
flat angles P-C4'-P energy: -16.093
tors. eta vs tors. theta energy: -21.921
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: 4
=====================================
Write number: 214
Temperature: 0.964286
Total energy: -336.684802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.684802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.821309 (E_RNA)
where:
Base-Base interactions energy: -245.920
where: short stacking energy: -97.337
Base-Backbone interact. energy: -0.335
local terms energy: -90.566069
where:
bonds (distance) C4'-P energy: -16.661
bonds (distance) P-C4' energy: -20.999
flat angles C4'-P-C4' energy: -19.382
flat angles P-C4'-P energy: -10.622
tors. eta vs tors. theta energy: -22.903
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: 8
=====================================
Write number: 214
Temperature: 1.028571
Total energy: -315.927193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.927193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.629376 (E_RNA)
where:
Base-Base interactions energy: -225.425
where: short stacking energy: -89.043
Base-Backbone interact. energy: -0.410
local terms energy: -90.794140
where:
bonds (distance) C4'-P energy: -15.423
bonds (distance) P-C4' energy: -19.588
flat angles C4'-P-C4' energy: -21.055
flat angles P-C4'-P energy: -12.159
tors. eta vs tors. theta energy: -22.569
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 214
Temperature: 1.092857
Total energy: -269.549393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.549393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.735005 (E_RNA)
where:
Base-Base interactions energy: -192.229
where: short stacking energy: -65.813
Base-Backbone interact. energy: -0.604
local terms energy: -76.901209
where:
bonds (distance) C4'-P energy: -16.136
bonds (distance) P-C4' energy: -18.710
flat angles C4'-P-C4' energy: -19.187
flat angles P-C4'-P energy: -10.509
tors. eta vs tors. theta energy: -12.359
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: 1
=====================================
Write number: 214
Temperature: 1.157143
Total energy: -291.867717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.867717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.112262 (E_RNA)
where:
Base-Base interactions energy: -210.352
where: short stacking energy: -70.840
Base-Backbone interact. energy: -0.480
local terms energy: -81.280464
where:
bonds (distance) C4'-P energy: -10.267
bonds (distance) P-C4' energy: -20.323
flat angles C4'-P-C4' energy: -14.122
flat angles P-C4'-P energy: -14.579
tors. eta vs tors. theta energy: -21.990
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: 3
=====================================
Write number: 214
Temperature: 1.221429
Total energy: -305.222112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.222112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.356862 (E_RNA)
where:
Base-Base interactions energy: -230.556
where: short stacking energy: -86.363
Base-Backbone interact. energy: -0.824
local terms energy: -73.977323
where:
bonds (distance) C4'-P energy: -11.692
bonds (distance) P-C4' energy: -11.619
flat angles C4'-P-C4' energy: -18.534
flat angles P-C4'-P energy: -12.627
tors. eta vs tors. theta energy: -19.505
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: 5
=====================================
Write number: 214
Temperature: 1.285714
Total energy: -203.654896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.654896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.054754 (E_RNA)
where:
Base-Base interactions energy: -135.697
where: short stacking energy: -54.891
Base-Backbone interact. energy: -0.513
local terms energy: -69.845200
where:
bonds (distance) C4'-P energy: -13.569
bonds (distance) P-C4' energy: -17.707
flat angles C4'-P-C4' energy: -19.367
flat angles P-C4'-P energy: -8.743
tors. eta vs tors. theta energy: -10.459
Dist. restrs. and SS energy: 2.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 214
Temperature: 1.350000
Total energy: -169.368594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.368594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.731878 (E_RNA)
where:
Base-Base interactions energy: -112.577
where: short stacking energy: -46.405
Base-Backbone interact. energy: -0.887
local terms energy: -66.267557
where:
bonds (distance) C4'-P energy: -18.486
bonds (distance) P-C4' energy: -17.840
flat angles C4'-P-C4' energy: -20.026
flat angles P-C4'-P energy: -5.623
tors. eta vs tors. theta energy: -4.292
Dist. restrs. and SS energy: 10.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 215
Temperature: 0.900000
Total energy: -321.213435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.213435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.411340 (E_RNA)
where:
Base-Base interactions energy: -228.880
where: short stacking energy: -96.231
Base-Backbone interact. energy: -0.513
local terms energy: -92.018391
where:
bonds (distance) C4'-P energy: -13.253
bonds (distance) P-C4' energy: -22.409
flat angles C4'-P-C4' energy: -20.566
flat angles P-C4'-P energy: -11.488
tors. eta vs tors. theta energy: -24.304
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 215
Temperature: 0.964286
Total energy: -332.365479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.365479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.598222 (E_RNA)
where:
Base-Base interactions energy: -235.862
where: short stacking energy: -82.224
Base-Backbone interact. energy: -0.214
local terms energy: -96.521826
where:
bonds (distance) C4'-P energy: -19.675
bonds (distance) P-C4' energy: -20.684
flat angles C4'-P-C4' energy: -17.947
flat angles P-C4'-P energy: -14.283
tors. eta vs tors. theta energy: -23.933
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 215
Temperature: 1.028571
Total energy: -316.932364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.932364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.021154 (E_RNA)
where:
Base-Base interactions energy: -230.811
where: short stacking energy: -88.490
Base-Backbone interact. energy: 1.729
local terms energy: -87.938717
where:
bonds (distance) C4'-P energy: -20.953
bonds (distance) P-C4' energy: -13.521
flat angles C4'-P-C4' energy: -18.640
flat angles P-C4'-P energy: -12.402
tors. eta vs tors. theta energy: -22.423
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 215
Temperature: 1.092857
Total energy: -286.493263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.493263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.542986 (E_RNA)
where:
Base-Base interactions energy: -211.792
where: short stacking energy: -80.392
Base-Backbone interact. energy: -0.177
local terms energy: -74.573954
where:
bonds (distance) C4'-P energy: -16.451
bonds (distance) P-C4' energy: -14.748
flat angles C4'-P-C4' energy: -19.105
flat angles P-C4'-P energy: -9.195
tors. eta vs tors. theta energy: -15.075
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 215
Temperature: 1.157143
Total energy: -243.355940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.355940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.449658 (E_RNA)
where:
Base-Base interactions energy: -168.731
where: short stacking energy: -66.544
Base-Backbone interact. energy: -1.369
local terms energy: -73.349541
where:
bonds (distance) C4'-P energy: -20.129
bonds (distance) P-C4' energy: -16.505
flat angles C4'-P-C4' energy: -15.959
flat angles P-C4'-P energy: -9.734
tors. eta vs tors. theta energy: -11.023
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: 3
=====================================
Write number: 215
Temperature: 1.221429
Total energy: -314.737367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.737367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.918208 (E_RNA)
where:
Base-Base interactions energy: -227.367
where: short stacking energy: -79.505
Base-Backbone interact. energy: -0.612
local terms energy: -86.940031
where:
bonds (distance) C4'-P energy: -17.707
bonds (distance) P-C4' energy: -11.275
flat angles C4'-P-C4' energy: -18.928
flat angles P-C4'-P energy: -16.399
tors. eta vs tors. theta energy: -22.631
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: 5
=====================================
Write number: 215
Temperature: 1.285714
Total energy: -202.337904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.337904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.371048 (E_RNA)
where:
Base-Base interactions energy: -133.996
where: short stacking energy: -42.829
Base-Backbone interact. energy: -2.318
local terms energy: -68.056885
where:
bonds (distance) C4'-P energy: -12.040
bonds (distance) P-C4' energy: -13.521
flat angles C4'-P-C4' energy: -20.661
flat angles P-C4'-P energy: -13.368
tors. eta vs tors. theta energy: -8.467
Dist. restrs. and SS energy: 2.033 (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: 2
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -194.630095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.630095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.409786 (E_RNA)
where:
Base-Base interactions energy: -142.870
where: short stacking energy: -52.721
Base-Backbone interact. energy: -0.534
local terms energy: -57.005233
where:
bonds (distance) C4'-P energy: -17.025
bonds (distance) P-C4' energy: -15.866
flat angles C4'-P-C4' energy: -13.029
flat angles P-C4'-P energy: -4.864
tors. eta vs tors. theta energy: -6.221
Dist. restrs. and SS energy: 5.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 216
Temperature: 0.900000
Total energy: -332.319452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.319452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.422332 (E_RNA)
where:
Base-Base interactions energy: -252.235
where: short stacking energy: -91.887
Base-Backbone interact. energy: -0.081
local terms energy: -80.106205
where:
bonds (distance) C4'-P energy: -4.856
bonds (distance) P-C4' energy: -17.212
flat angles C4'-P-C4' energy: -20.992
flat angles P-C4'-P energy: -15.379
tors. eta vs tors. theta energy: -21.667
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 216
Temperature: 0.964286
Total energy: -328.918852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.918852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.182505 (E_RNA)
where:
Base-Base interactions energy: -228.223
where: short stacking energy: -88.133
Base-Backbone interact. energy: -0.262
local terms energy: -100.696839
where:
bonds (distance) C4'-P energy: -18.611
bonds (distance) P-C4' energy: -21.809
flat angles C4'-P-C4' energy: -22.329
flat angles P-C4'-P energy: -13.803
tors. eta vs tors. theta energy: -24.145
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 216
Temperature: 1.028571
Total energy: -302.978366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.978366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.067813 (E_RNA)
where:
Base-Base interactions energy: -223.642
where: short stacking energy: -81.659
Base-Backbone interact. energy: -0.181
local terms energy: -79.244649
where:
bonds (distance) C4'-P energy: -11.970
bonds (distance) P-C4' energy: -18.395
flat angles C4'-P-C4' energy: -19.381
flat angles P-C4'-P energy: -8.859
tors. eta vs tors. theta energy: -20.639
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 216
Temperature: 1.092857
Total energy: -311.878935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.878935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.910248 (E_RNA)
where:
Base-Base interactions energy: -227.104
where: short stacking energy: -90.749
Base-Backbone interact. energy: 0.751
local terms energy: -85.557301
where:
bonds (distance) C4'-P energy: -10.399
bonds (distance) P-C4' energy: -17.545
flat angles C4'-P-C4' energy: -19.503
flat angles P-C4'-P energy: -16.696
tors. eta vs tors. theta energy: -21.415
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: 3
=====================================
Write number: 216
Temperature: 1.157143
Total energy: -313.675404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.675404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.710696 (E_RNA)
where:
Base-Base interactions energy: -232.989
where: short stacking energy: -89.246
Base-Backbone interact. energy: 0.251
local terms energy: -80.972305
where:
bonds (distance) C4'-P energy: -14.973
bonds (distance) P-C4' energy: -16.921
flat angles C4'-P-C4' energy: -17.899
flat angles P-C4'-P energy: -9.143
tors. eta vs tors. theta energy: -22.036
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: 216
Temperature: 1.221429
Total energy: -237.906999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.906999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.961785 (E_RNA)
where:
Base-Base interactions energy: -171.480
where: short stacking energy: -63.502
Base-Backbone interact. energy: -0.684
local terms energy: -65.797450
where:
bonds (distance) C4'-P energy: -11.253
bonds (distance) P-C4' energy: -20.360
flat angles C4'-P-C4' energy: -15.913
flat angles P-C4'-P energy: -8.023
tors. eta vs tors. theta energy: -10.248
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: 2
=====================================
Write number: 216
Temperature: 1.285714
Total energy: -192.793805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.793805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.399917 (E_RNA)
where:
Base-Base interactions energy: -140.130
where: short stacking energy: -54.758
Base-Backbone interact. energy: 1.256
local terms energy: -56.525988
where:
bonds (distance) C4'-P energy: -16.492
bonds (distance) P-C4' energy: -18.611
flat angles C4'-P-C4' energy: -3.277
flat angles P-C4'-P energy: -12.741
tors. eta vs tors. theta energy: -5.405
Dist. restrs. and SS energy: 2.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 216
Temperature: 1.350000
Total energy: -198.585796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.585796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.021707 (E_RNA)
where:
Base-Base interactions energy: -144.908
where: short stacking energy: -57.749
Base-Backbone interact. energy: -1.137
local terms energy: -60.976704
where:
bonds (distance) C4'-P energy: -15.335
bonds (distance) P-C4' energy: -11.965
flat angles C4'-P-C4' energy: -13.933
flat angles P-C4'-P energy: -11.264
tors. eta vs tors. theta energy: -8.480
Dist. restrs. and SS energy: 8.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -344.889488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.889488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.944028 (E_RNA)
where:
Base-Base interactions energy: -250.472
where: short stacking energy: -96.868
Base-Backbone interact. energy: 0.565
local terms energy: -95.037509
where:
bonds (distance) C4'-P energy: -18.449
bonds (distance) P-C4' energy: -18.818
flat angles C4'-P-C4' energy: -18.382
flat angles P-C4'-P energy: -14.792
tors. eta vs tors. theta energy: -24.595
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: 217
Temperature: 0.964286
Total energy: -320.451710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.451710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.719046 (E_RNA)
where:
Base-Base interactions energy: -221.546
where: short stacking energy: -82.741
Base-Backbone interact. energy: -0.395
local terms energy: -98.777760
where:
bonds (distance) C4'-P energy: -22.271
bonds (distance) P-C4' energy: -21.173
flat angles C4'-P-C4' energy: -19.368
flat angles P-C4'-P energy: -11.947
tors. eta vs tors. theta energy: -24.019
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 217
Temperature: 1.028571
Total energy: -301.071766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.071766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.156085 (E_RNA)
where:
Base-Base interactions energy: -226.082
where: short stacking energy: -84.788
Base-Backbone interact. energy: 1.665
local terms energy: -76.739571
where:
bonds (distance) C4'-P energy: -15.297
bonds (distance) P-C4' energy: -17.054
flat angles C4'-P-C4' energy: -18.181
flat angles P-C4'-P energy: -8.237
tors. eta vs tors. theta energy: -17.971
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: 3
=====================================
Write number: 217
Temperature: 1.092857
Total energy: -315.035095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.035095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.061353 (E_RNA)
where:
Base-Base interactions energy: -235.305
where: short stacking energy: -93.063
Base-Backbone interact. energy: -0.002
local terms energy: -79.754683
where:
bonds (distance) C4'-P energy: -16.417
bonds (distance) P-C4' energy: -15.376
flat angles C4'-P-C4' energy: -16.873
flat angles P-C4'-P energy: -7.353
tors. eta vs tors. theta energy: -23.736
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: 8
=====================================
Write number: 217
Temperature: 1.157143
Total energy: -312.454505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.454505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.683106 (E_RNA)
where:
Base-Base interactions energy: -219.130
where: short stacking energy: -83.078
Base-Backbone interact. energy: -1.071
local terms energy: -92.481452
where:
bonds (distance) C4'-P energy: -14.374
bonds (distance) P-C4' energy: -17.339
flat angles C4'-P-C4' energy: -20.863
flat angles P-C4'-P energy: -15.105
tors. eta vs tors. theta energy: -24.799
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 217
Temperature: 1.221429
Total energy: -232.042260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.042260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.325794 (E_RNA)
where:
Base-Base interactions energy: -164.753
where: short stacking energy: -59.214
Base-Backbone interact. energy: -1.125
local terms energy: -66.447948
where:
bonds (distance) C4'-P energy: -12.848
bonds (distance) P-C4' energy: -15.537
flat angles C4'-P-C4' energy: -16.307
flat angles P-C4'-P energy: -13.965
tors. eta vs tors. theta energy: -7.791
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 217
Temperature: 1.285714
Total energy: -207.315873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.315873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.467343 (E_RNA)
where:
Base-Base interactions energy: -145.666
where: short stacking energy: -59.104
Base-Backbone interact. energy: -0.042
local terms energy: -65.759459
where:
bonds (distance) C4'-P energy: -19.837
bonds (distance) P-C4' energy: -17.182
flat angles C4'-P-C4' energy: -11.637
flat angles P-C4'-P energy: -8.024
tors. eta vs tors. theta energy: -9.080
Dist. restrs. and SS energy: 4.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -191.283705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.283705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.672336 (E_RNA)
where:
Base-Base interactions energy: -130.561
where: short stacking energy: -50.086
Base-Backbone interact. energy: -0.425
local terms energy: -65.685913
where:
bonds (distance) C4'-P energy: -17.070
bonds (distance) P-C4' energy: -14.988
flat angles C4'-P-C4' energy: -16.696
flat angles P-C4'-P energy: -8.568
tors. eta vs tors. theta energy: -8.365
Dist. restrs. and SS energy: 5.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 218
Temperature: 0.900000
Total energy: -340.251043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.251043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.309935 (E_RNA)
where:
Base-Base interactions energy: -241.964
where: short stacking energy: -87.984
Base-Backbone interact. energy: -0.974
local terms energy: -97.371590
where:
bonds (distance) C4'-P energy: -17.237
bonds (distance) P-C4' energy: -17.948
flat angles C4'-P-C4' energy: -23.000
flat angles P-C4'-P energy: -15.996
tors. eta vs tors. theta energy: -23.190
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: 7
=====================================
Write number: 218
Temperature: 0.964286
Total energy: -309.685757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.685757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.712206 (E_RNA)
where:
Base-Base interactions energy: -224.317
where: short stacking energy: -85.740
Base-Backbone interact. energy: -0.469
local terms energy: -84.925618
where:
bonds (distance) C4'-P energy: -16.604
bonds (distance) P-C4' energy: -11.167
flat angles C4'-P-C4' energy: -22.458
flat angles P-C4'-P energy: -15.554
tors. eta vs tors. theta energy: -19.144
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: 3
=====================================
Write number: 218
Temperature: 1.028571
Total energy: -317.072541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.072541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.115574 (E_RNA)
where:
Base-Base interactions energy: -224.657
where: short stacking energy: -79.996
Base-Backbone interact. energy: -1.699
local terms energy: -90.758923
where:
bonds (distance) C4'-P energy: -14.789
bonds (distance) P-C4' energy: -20.681
flat angles C4'-P-C4' energy: -16.554
flat angles P-C4'-P energy: -14.938
tors. eta vs tors. theta energy: -23.796
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 218
Temperature: 1.092857
Total energy: -298.116045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.116045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.241667 (E_RNA)
where:
Base-Base interactions energy: -217.566
where: short stacking energy: -86.594
Base-Backbone interact. energy: -0.200
local terms energy: -80.476031
where:
bonds (distance) C4'-P energy: -14.977
bonds (distance) P-C4' energy: -16.759
flat angles C4'-P-C4' energy: -19.270
flat angles P-C4'-P energy: -10.863
tors. eta vs tors. theta energy: -18.608
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: 5, replica: 8
=====================================
Write number: 218
Temperature: 1.157143
Total energy: -304.719027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.719027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.309510 (E_RNA)
where:
Base-Base interactions energy: -218.432
where: short stacking energy: -84.305
Base-Backbone interact. energy: -0.288
local terms energy: -86.589553
where:
bonds (distance) C4'-P energy: -19.318
bonds (distance) P-C4' energy: -16.142
flat angles C4'-P-C4' energy: -18.885
flat angles P-C4'-P energy: -11.495
tors. eta vs tors. theta energy: -20.749
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: 6, replica: 6
=====================================
Write number: 218
Temperature: 1.221429
Total energy: -230.498806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.498806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.572393 (E_RNA)
where:
Base-Base interactions energy: -165.479
where: short stacking energy: -60.120
Base-Backbone interact. energy: -0.505
local terms energy: -64.588089
where:
bonds (distance) C4'-P energy: -14.545
bonds (distance) P-C4' energy: -18.670
flat angles C4'-P-C4' energy: -15.384
flat angles P-C4'-P energy: -5.796
tors. eta vs tors. theta energy: -10.193
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: 2
=====================================
Write number: 218
Temperature: 1.285714
Total energy: -216.025515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.025515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.276337 (E_RNA)
where:
Base-Base interactions energy: -158.240
where: short stacking energy: -60.849
Base-Backbone interact. energy: -0.638
local terms energy: -57.398043
where:
bonds (distance) C4'-P energy: -14.187
bonds (distance) P-C4' energy: -16.207
flat angles C4'-P-C4' energy: -17.880
flat angles P-C4'-P energy: -1.178
tors. eta vs tors. theta energy: -7.945
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: 5
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -173.881960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.881960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.319572 (E_RNA)
where:
Base-Base interactions energy: -127.679
where: short stacking energy: -39.491
Base-Backbone interact. energy: -0.404
local terms energy: -53.236884
where:
bonds (distance) C4'-P energy: -15.884
bonds (distance) P-C4' energy: -14.827
flat angles C4'-P-C4' energy: -17.590
flat angles P-C4'-P energy: -3.228
tors. eta vs tors. theta energy: -1.708
Dist. restrs. and SS energy: 7.438 (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: 4
=====================================
Write number: 219
Temperature: 0.900000
Total energy: -340.783127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.783127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.886501 (E_RNA)
where:
Base-Base interactions energy: -242.457
where: short stacking energy: -90.444
Base-Backbone interact. energy: -0.553
local terms energy: -97.876478
where:
bonds (distance) C4'-P energy: -19.099
bonds (distance) P-C4' energy: -21.428
flat angles C4'-P-C4' energy: -20.300
flat angles P-C4'-P energy: -15.317
tors. eta vs tors. theta energy: -21.732
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: 3
=====================================
Write number: 219
Temperature: 0.964286
Total energy: -324.415113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.415113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.655107 (E_RNA)
where:
Base-Base interactions energy: -228.651
where: short stacking energy: -90.331
Base-Backbone interact. energy: -0.278
local terms energy: -95.726140
where:
bonds (distance) C4'-P energy: -19.413
bonds (distance) P-C4' energy: -15.644
flat angles C4'-P-C4' energy: -19.858
flat angles P-C4'-P energy: -14.904
tors. eta vs tors. theta energy: -25.907
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: 3, replica: 7
=====================================
Write number: 219
Temperature: 1.028571
Total energy: -314.483763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.483763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.519495 (E_RNA)
where:
Base-Base interactions energy: -227.579
where: short stacking energy: -88.185
Base-Backbone interact. energy: 0.212
local terms energy: -87.152146
where:
bonds (distance) C4'-P energy: -18.353
bonds (distance) P-C4' energy: -20.336
flat angles C4'-P-C4' energy: -21.361
flat angles P-C4'-P energy: -6.525
tors. eta vs tors. theta energy: -20.577
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: 8
=====================================
Write number: 219
Temperature: 1.092857
Total energy: -318.876401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.876401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.122506 (E_RNA)
where:
Base-Base interactions energy: -221.333
where: short stacking energy: -90.363
Base-Backbone interact. energy: -0.410
local terms energy: -97.380108
where:
bonds (distance) C4'-P energy: -19.302
bonds (distance) P-C4' energy: -16.227
flat angles C4'-P-C4' energy: -22.000
flat angles P-C4'-P energy: -14.952
tors. eta vs tors. theta energy: -24.899
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: 1
=====================================
Write number: 219
Temperature: 1.157143
Total energy: -316.353253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.353253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.412456 (E_RNA)
where:
Base-Base interactions energy: -240.237
where: short stacking energy: -88.293
Base-Backbone interact. energy: -0.844
local terms energy: -75.331413
where:
bonds (distance) C4'-P energy: -15.547
bonds (distance) P-C4' energy: -15.414
flat angles C4'-P-C4' energy: -13.422
flat angles P-C4'-P energy: -9.970
tors. eta vs tors. theta energy: -20.978
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 219
Temperature: 1.221429
Total energy: -242.499935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.499935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.574848 (E_RNA)
where:
Base-Base interactions energy: -169.142
where: short stacking energy: -56.846
Base-Backbone interact. energy: -0.126
local terms energy: -73.307226
where:
bonds (distance) C4'-P energy: -16.148
bonds (distance) P-C4' energy: -17.511
flat angles C4'-P-C4' energy: -18.745
flat angles P-C4'-P energy: -13.337
tors. eta vs tors. theta energy: -7.567
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: 7, replica: 2
=====================================
Write number: 219
Temperature: 1.285714
Total energy: -216.976684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.976684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.562372 (E_RNA)
where:
Base-Base interactions energy: -148.045
where: short stacking energy: -58.755
Base-Backbone interact. energy: -0.102
local terms energy: -69.415294
where:
bonds (distance) C4'-P energy: -13.895
bonds (distance) P-C4' energy: -15.769
flat angles C4'-P-C4' energy: -12.602
flat angles P-C4'-P energy: -15.316
tors. eta vs tors. theta energy: -11.834
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: 8, replica: 5
=====================================
Write number: 219
Temperature: 1.350000
Total energy: -203.207661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.207661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.780941 (E_RNA)
where:
Base-Base interactions energy: -133.316
where: short stacking energy: -58.812
Base-Backbone interact. energy: -0.229
local terms energy: -80.235704
where:
bonds (distance) C4'-P energy: -20.937
bonds (distance) P-C4' energy: -21.658
flat angles C4'-P-C4' energy: -19.851
flat angles P-C4'-P energy: -9.203
tors. eta vs tors. theta energy: -8.587
Dist. restrs. and SS energy: 10.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 220
Temperature: 0.900000
Total energy: -334.613315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.613315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.613315 (E_RNA)
where:
Base-Base interactions energy: -240.459
where: short stacking energy: -95.416
Base-Backbone interact. energy: -0.350
local terms energy: -93.804959
where:
bonds (distance) C4'-P energy: -14.803
bonds (distance) P-C4' energy: -19.447
flat angles C4'-P-C4' energy: -21.513
flat angles P-C4'-P energy: -15.495
tors. eta vs tors. theta energy: -22.547
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: 220
Temperature: 0.964286
Total energy: -321.447623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.447623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.459959 (E_RNA)
where:
Base-Base interactions energy: -235.282
where: short stacking energy: -91.709
Base-Backbone interact. energy: 0.168
local terms energy: -86.346119
where:
bonds (distance) C4'-P energy: -19.161
bonds (distance) P-C4' energy: -11.303
flat angles C4'-P-C4' energy: -20.832
flat angles P-C4'-P energy: -9.885
tors. eta vs tors. theta energy: -25.165
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: 7
=====================================
Write number: 220
Temperature: 1.028571
Total energy: -307.815216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.815216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.825061 (E_RNA)
where:
Base-Base interactions energy: -223.008
where: short stacking energy: -79.316
Base-Backbone interact. energy: 0.296
local terms energy: -85.113126
where:
bonds (distance) C4'-P energy: -15.320
bonds (distance) P-C4' energy: -20.098
flat angles C4'-P-C4' energy: -19.020
flat angles P-C4'-P energy: -11.496
tors. eta vs tors. theta energy: -19.180
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: 4, replica: 8
=====================================
Write number: 220
Temperature: 1.092857
Total energy: -315.217705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.217705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.422212 (E_RNA)
where:
Base-Base interactions energy: -218.052
where: short stacking energy: -91.678
Base-Backbone interact. energy: -0.546
local terms energy: -96.824518
where:
bonds (distance) C4'-P energy: -16.081
bonds (distance) P-C4' energy: -17.559
flat angles C4'-P-C4' energy: -22.430
flat angles P-C4'-P energy: -12.900
tors. eta vs tors. theta energy: -27.855
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 220
Temperature: 1.157143
Total energy: -302.250094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.250094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.528255 (E_RNA)
where:
Base-Base interactions energy: -218.339
where: short stacking energy: -79.490
Base-Backbone interact. energy: -1.148
local terms energy: -83.042089
where:
bonds (distance) C4'-P energy: -17.420
bonds (distance) P-C4' energy: -15.856
flat angles C4'-P-C4' energy: -21.118
flat angles P-C4'-P energy: -10.748
tors. eta vs tors. theta energy: -17.900
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: 6, replica: 6
=====================================
Write number: 220
Temperature: 1.221429
Total energy: -239.482236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.482236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.615142 (E_RNA)
where:
Base-Base interactions energy: -173.586
where: short stacking energy: -63.677
Base-Backbone interact. energy: -0.612
local terms energy: -65.417417
where:
bonds (distance) C4'-P energy: -16.397
bonds (distance) P-C4' energy: -10.094
flat angles C4'-P-C4' energy: -18.024
flat angles P-C4'-P energy: -12.063
tors. eta vs tors. theta energy: -8.840
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 220
Temperature: 1.285714
Total energy: -219.428744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.428744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.555313 (E_RNA)
where:
Base-Base interactions energy: -156.093
where: short stacking energy: -61.175
Base-Backbone interact. energy: -0.151
local terms energy: -66.311556
where:
bonds (distance) C4'-P energy: -10.806
bonds (distance) P-C4' energy: -14.323
flat angles C4'-P-C4' energy: -18.441
flat angles P-C4'-P energy: -15.363
tors. eta vs tors. theta energy: -7.378
Dist. restrs. and SS energy: 3.127 (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: 5
=====================================
Write number: 220
Temperature: 1.350000
Total energy: -200.181659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.181659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.049116 (E_RNA)
where:
Base-Base interactions energy: -135.216
where: short stacking energy: -42.738
Base-Backbone interact. energy: -0.228
local terms energy: -67.604906
where:
bonds (distance) C4'-P energy: -21.893
bonds (distance) P-C4' energy: -18.206
flat angles C4'-P-C4' energy: -11.495
flat angles P-C4'-P energy: -6.633
tors. eta vs tors. theta energy: -9.378
Dist. restrs. and SS energy: 2.867 (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: 4
=====================================
Write number: 221
Temperature: 0.900000
Total energy: -332.253049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.253049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.286432 (E_RNA)
where:
Base-Base interactions energy: -238.335
where: short stacking energy: -94.690
Base-Backbone interact. energy: -1.021
local terms energy: -92.930376
where:
bonds (distance) C4'-P energy: -19.810
bonds (distance) P-C4' energy: -20.167
flat angles C4'-P-C4' energy: -19.176
flat angles P-C4'-P energy: -14.051
tors. eta vs tors. theta energy: -19.726
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: 221
Temperature: 0.964286
Total energy: -326.371084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.371084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.618908 (E_RNA)
where:
Base-Base interactions energy: -232.007
where: short stacking energy: -87.948
Base-Backbone interact. energy: -0.303
local terms energy: -94.309122
where:
bonds (distance) C4'-P energy: -19.292
bonds (distance) P-C4' energy: -11.909
flat angles C4'-P-C4' energy: -20.458
flat angles P-C4'-P energy: -17.010
tors. eta vs tors. theta energy: -25.639
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 221
Temperature: 1.028571
Total energy: -307.089576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.089576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.125949 (E_RNA)
where:
Base-Base interactions energy: -216.250
where: short stacking energy: -82.426
Base-Backbone interact. energy: -0.299
local terms energy: -90.577537
where:
bonds (distance) C4'-P energy: -16.549
bonds (distance) P-C4' energy: -17.956
flat angles C4'-P-C4' energy: -18.606
flat angles P-C4'-P energy: -15.105
tors. eta vs tors. theta energy: -22.362
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: 221
Temperature: 1.092857
Total energy: -295.960311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.960311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.015287 (E_RNA)
where:
Base-Base interactions energy: -224.096
where: short stacking energy: -81.776
Base-Backbone interact. energy: -0.976
local terms energy: -70.942959
where:
bonds (distance) C4'-P energy: -12.212
bonds (distance) P-C4' energy: -10.618
flat angles C4'-P-C4' energy: -17.218
flat angles P-C4'-P energy: -11.664
tors. eta vs tors. theta energy: -19.231
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: 8
=====================================
Write number: 221
Temperature: 1.157143
Total energy: -309.090285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.090285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.139396 (E_RNA)
where:
Base-Base interactions energy: -223.188
where: short stacking energy: -88.730
Base-Backbone interact. energy: -0.392
local terms energy: -85.559190
where:
bonds (distance) C4'-P energy: -10.374
bonds (distance) P-C4' energy: -20.630
flat angles C4'-P-C4' energy: -21.543
flat angles P-C4'-P energy: -9.987
tors. eta vs tors. theta energy: -23.025
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: 6
=====================================
Write number: 221
Temperature: 1.221429
Total energy: -238.394006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.394006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.596979 (E_RNA)
where:
Base-Base interactions energy: -162.527
where: short stacking energy: -59.743
Base-Backbone interact. energy: -0.616
local terms energy: -75.453727
where:
bonds (distance) C4'-P energy: -18.449
bonds (distance) P-C4' energy: -15.311
flat angles C4'-P-C4' energy: -17.550
flat angles P-C4'-P energy: -14.456
tors. eta vs tors. theta energy: -9.687
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: 2
=====================================
Write number: 221
Temperature: 1.285714
Total energy: -235.028967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.028967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.191148 (E_RNA)
where:
Base-Base interactions energy: -167.404
where: short stacking energy: -64.897
Base-Backbone interact. energy: -0.210
local terms energy: -71.577275
where:
bonds (distance) C4'-P energy: -11.944
bonds (distance) P-C4' energy: -14.800
flat angles C4'-P-C4' energy: -18.339
flat angles P-C4'-P energy: -15.767
tors. eta vs tors. theta energy: -10.727
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: 8, replica: 5
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -205.365570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.365570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.660799 (E_RNA)
where:
Base-Base interactions energy: -142.444
where: short stacking energy: -62.711
Base-Backbone interact. energy: -0.220
local terms energy: -68.996988
where:
bonds (distance) C4'-P energy: -16.126
bonds (distance) P-C4' energy: -13.609
flat angles C4'-P-C4' energy: -14.142
flat angles P-C4'-P energy: -13.480
tors. eta vs tors. theta energy: -11.640
Dist. restrs. and SS energy: 6.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 222
Temperature: 0.900000
Total energy: -338.102467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.102467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.239334 (E_RNA)
where:
Base-Base interactions energy: -239.830
where: short stacking energy: -95.631
Base-Backbone interact. energy: -0.273
local terms energy: -98.135923
where:
bonds (distance) C4'-P energy: -20.121
bonds (distance) P-C4' energy: -20.622
flat angles C4'-P-C4' energy: -20.662
flat angles P-C4'-P energy: -12.562
tors. eta vs tors. theta energy: -24.170
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 222
Temperature: 0.964286
Total energy: -321.515170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.515170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.570171 (E_RNA)
where:
Base-Base interactions energy: -234.708
where: short stacking energy: -85.206
Base-Backbone interact. energy: -0.648
local terms energy: -86.213444
where:
bonds (distance) C4'-P energy: -21.773
bonds (distance) P-C4' energy: -15.788
flat angles C4'-P-C4' energy: -17.547
flat angles P-C4'-P energy: -12.849
tors. eta vs tors. theta energy: -18.256
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: 222
Temperature: 1.028571
Total energy: -307.336787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.336787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.393537 (E_RNA)
where:
Base-Base interactions energy: -224.219
where: short stacking energy: -86.529
Base-Backbone interact. energy: -0.628
local terms energy: -82.546283
where:
bonds (distance) C4'-P energy: -14.462
bonds (distance) P-C4' energy: -16.030
flat angles C4'-P-C4' energy: -17.848
flat angles P-C4'-P energy: -11.264
tors. eta vs tors. theta energy: -22.942
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: 7
=====================================
Write number: 222
Temperature: 1.092857
Total energy: -299.344308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.344308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.597252 (E_RNA)
where:
Base-Base interactions energy: -213.934
where: short stacking energy: -76.352
Base-Backbone interact. energy: -0.309
local terms energy: -85.354925
where:
bonds (distance) C4'-P energy: -14.120
bonds (distance) P-C4' energy: -17.314
flat angles C4'-P-C4' energy: -20.216
flat angles P-C4'-P energy: -15.735
tors. eta vs tors. theta energy: -17.969
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 222
Temperature: 1.157143
Total energy: -319.000750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.000750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.299792 (E_RNA)
where:
Base-Base interactions energy: -222.729
where: short stacking energy: -90.006
Base-Backbone interact. energy: -0.670
local terms energy: -95.899947
where:
bonds (distance) C4'-P energy: -17.174
bonds (distance) P-C4' energy: -17.101
flat angles C4'-P-C4' energy: -19.447
flat angles P-C4'-P energy: -16.617
tors. eta vs tors. theta energy: -25.560
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: 6
=====================================
Write number: 222
Temperature: 1.221429
Total energy: -231.237216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.237216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.332432 (E_RNA)
where:
Base-Base interactions energy: -167.502
where: short stacking energy: -54.284
Base-Backbone interact. energy: -0.041
local terms energy: -63.790112
where:
bonds (distance) C4'-P energy: -18.433
bonds (distance) P-C4' energy: -10.939
flat angles C4'-P-C4' energy: -15.004
flat angles P-C4'-P energy: -11.472
tors. eta vs tors. theta energy: -7.943
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: 5
=====================================
Write number: 222
Temperature: 1.285714
Total energy: -219.292951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.292951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.544419 (E_RNA)
where:
Base-Base interactions energy: -145.129
where: short stacking energy: -58.464
Base-Backbone interact. energy: -0.293
local terms energy: -77.121868
where:
bonds (distance) C4'-P energy: -14.370
bonds (distance) P-C4' energy: -18.389
flat angles C4'-P-C4' energy: -17.919
flat angles P-C4'-P energy: -17.676
tors. eta vs tors. theta energy: -8.767
Dist. restrs. and SS energy: 3.251 (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: 2
=====================================
Write number: 222
Temperature: 1.350000
Total energy: -228.420199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.420199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.486164 (E_RNA)
where:
Base-Base interactions energy: -162.397
where: short stacking energy: -57.955
Base-Backbone interact. energy: -0.042
local terms energy: -66.047245
where:
bonds (distance) C4'-P energy: -15.580
bonds (distance) P-C4' energy: -8.932
flat angles C4'-P-C4' energy: -17.413
flat angles P-C4'-P energy: -13.171
tors. eta vs tors. theta energy: -10.952
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: 3
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -346.001599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.001599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.094113 (E_RNA)
where:
Base-Base interactions energy: -248.053
where: short stacking energy: -95.379
Base-Backbone interact. energy: -0.853
local terms energy: -97.188477
where:
bonds (distance) C4'-P energy: -19.219
bonds (distance) P-C4' energy: -19.897
flat angles C4'-P-C4' energy: -17.802
flat angles P-C4'-P energy: -14.749
tors. eta vs tors. theta energy: -25.521
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: 1
=====================================
Write number: 223
Temperature: 0.964286
Total energy: -313.882676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.882676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.898812 (E_RNA)
where:
Base-Base interactions energy: -221.554
where: short stacking energy: -77.423
Base-Backbone interact. energy: -0.913
local terms energy: -91.431627
where:
bonds (distance) C4'-P energy: -20.176
bonds (distance) P-C4' energy: -20.647
flat angles C4'-P-C4' energy: -18.463
flat angles P-C4'-P energy: -14.481
tors. eta vs tors. theta energy: -17.664
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: 223
Temperature: 1.028571
Total energy: -318.988598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.988598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.225682 (E_RNA)
where:
Base-Base interactions energy: -236.392
where: short stacking energy: -84.943
Base-Backbone interact. energy: -0.794
local terms energy: -82.040223
where:
bonds (distance) C4'-P energy: -19.297
bonds (distance) P-C4' energy: -12.335
flat angles C4'-P-C4' energy: -18.202
flat angles P-C4'-P energy: -12.716
tors. eta vs tors. theta energy: -19.490
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 223
Temperature: 1.092857
Total energy: -316.139308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.139308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.440761 (E_RNA)
where:
Base-Base interactions energy: -229.355
where: short stacking energy: -91.837
Base-Backbone interact. energy: -0.538
local terms energy: -86.547730
where:
bonds (distance) C4'-P energy: -16.379
bonds (distance) P-C4' energy: -16.040
flat angles C4'-P-C4' energy: -16.873
flat angles P-C4'-P energy: -14.329
tors. eta vs tors. theta energy: -22.927
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: 7
=====================================
Write number: 223
Temperature: 1.157143
Total energy: -290.854409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.854409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.933217 (E_RNA)
where:
Base-Base interactions energy: -208.121
where: short stacking energy: -65.647
Base-Backbone interact. energy: -1.239
local terms energy: -81.573594
where:
bonds (distance) C4'-P energy: -17.058
bonds (distance) P-C4' energy: -14.670
flat angles C4'-P-C4' energy: -16.594
flat angles P-C4'-P energy: -12.034
tors. eta vs tors. theta energy: -21.217
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: 5
=====================================
Write number: 223
Temperature: 1.221429
Total energy: -212.234050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.234050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.035828 (E_RNA)
where:
Base-Base interactions energy: -137.140
where: short stacking energy: -58.015
Base-Backbone interact. energy: -0.488
local terms energy: -80.408558
where:
bonds (distance) C4'-P energy: -18.524
bonds (distance) P-C4' energy: -21.082
flat angles C4'-P-C4' energy: -18.134
flat angles P-C4'-P energy: -14.999
tors. eta vs tors. theta energy: -7.669
Dist. restrs. and SS energy: 5.802 (S_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: -227.354988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.354988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.659077 (E_RNA)
where:
Base-Base interactions energy: -169.044
where: short stacking energy: -60.754
Base-Backbone interact. energy: 0.965
local terms energy: -59.580862
where:
bonds (distance) C4'-P energy: -12.284
bonds (distance) P-C4' energy: -14.391
flat angles C4'-P-C4' energy: -16.925
flat angles P-C4'-P energy: -9.300
tors. eta vs tors. theta energy: -6.681
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: 2
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -224.916688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.916688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.343382 (E_RNA)
where:
Base-Base interactions energy: -160.998
where: short stacking energy: -51.429
Base-Backbone interact. energy: -0.322
local terms energy: -64.022754
where:
bonds (distance) C4'-P energy: -14.509
bonds (distance) P-C4' energy: -19.698
flat angles C4'-P-C4' energy: -13.668
flat angles P-C4'-P energy: -8.632
tors. eta vs tors. theta energy: -7.515
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: 1, replica: 3
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -352.741005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.741005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.819399 (E_RNA)
where:
Base-Base interactions energy: -253.950
where: short stacking energy: -98.648
Base-Backbone interact. energy: -0.061
local terms energy: -98.808946
where:
bonds (distance) C4'-P energy: -17.940
bonds (distance) P-C4' energy: -19.857
flat angles C4'-P-C4' energy: -20.779
flat angles P-C4'-P energy: -16.694
tors. eta vs tors. theta energy: -23.539
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: 1
=====================================
Write number: 224
Temperature: 0.964286
Total energy: -309.821577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.821577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.945600 (E_RNA)
where:
Base-Base interactions energy: -221.924
where: short stacking energy: -81.075
Base-Backbone interact. energy: -0.491
local terms energy: -87.530182
where:
bonds (distance) C4'-P energy: -21.044
bonds (distance) P-C4' energy: -17.508
flat angles C4'-P-C4' energy: -18.755
flat angles P-C4'-P energy: -11.257
tors. eta vs tors. theta energy: -18.965
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: 8
=====================================
Write number: 224
Temperature: 1.028571
Total energy: -316.695261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.695261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.695261 (E_RNA)
where:
Base-Base interactions energy: -225.633
where: short stacking energy: -84.391
Base-Backbone interact. energy: -1.109
local terms energy: -89.953041
where:
bonds (distance) C4'-P energy: -15.054
bonds (distance) P-C4' energy: -17.491
flat angles C4'-P-C4' energy: -20.824
flat angles P-C4'-P energy: -14.798
tors. eta vs tors. theta energy: -21.787
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: 224
Temperature: 1.092857
Total energy: -319.383089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.383089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.458658 (E_RNA)
where:
Base-Base interactions energy: -229.701
where: short stacking energy: -92.472
Base-Backbone interact. energy: -0.556
local terms energy: -89.201369
where:
bonds (distance) C4'-P energy: -19.439
bonds (distance) P-C4' energy: -15.749
flat angles C4'-P-C4' energy: -19.302
flat angles P-C4'-P energy: -12.059
tors. eta vs tors. theta energy: -22.654
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: 7
=====================================
Write number: 224
Temperature: 1.157143
Total energy: -304.939811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.939811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.329400 (E_RNA)
where:
Base-Base interactions energy: -216.488
where: short stacking energy: -87.108
Base-Backbone interact. energy: -0.059
local terms energy: -88.782663
where:
bonds (distance) C4'-P energy: -18.132
bonds (distance) P-C4' energy: -15.360
flat angles C4'-P-C4' energy: -22.025
flat angles P-C4'-P energy: -12.279
tors. eta vs tors. theta energy: -20.986
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: 6, replica: 5
=====================================
Write number: 224
Temperature: 1.221429
Total energy: -212.175615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.175615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.524921 (E_RNA)
where:
Base-Base interactions energy: -147.653
where: short stacking energy: -57.815
Base-Backbone interact. energy: -0.294
local terms energy: -68.577879
where:
bonds (distance) C4'-P energy: -14.590
bonds (distance) P-C4' energy: -12.501
flat angles C4'-P-C4' energy: -17.249
flat angles P-C4'-P energy: -12.701
tors. eta vs tors. theta energy: -11.537
Dist. restrs. and SS energy: 4.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 224
Temperature: 1.285714
Total energy: -231.719147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.719147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.167583 (E_RNA)
where:
Base-Base interactions energy: -172.487
where: short stacking energy: -61.774
Base-Backbone interact. energy: -0.319
local terms energy: -59.361498
where:
bonds (distance) C4'-P energy: -5.020
bonds (distance) P-C4' energy: -20.609
flat angles C4'-P-C4' energy: -15.228
flat angles P-C4'-P energy: -11.091
tors. eta vs tors. theta energy: -7.413
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: 8, replica: 6
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -232.570376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.570376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.748126 (E_RNA)
where:
Base-Base interactions energy: -165.636
where: short stacking energy: -58.773
Base-Backbone interact. energy: -0.007
local terms energy: -67.105650
where:
bonds (distance) C4'-P energy: -17.133
bonds (distance) P-C4' energy: -16.988
flat angles C4'-P-C4' energy: -19.137
flat angles P-C4'-P energy: -9.065
tors. eta vs tors. theta energy: -4.782
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: 1, replica: 3
=====================================
Write number: 225
Temperature: 0.900000
Total energy: -323.594280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.594280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.671477 (E_RNA)
where:
Base-Base interactions energy: -232.066
where: short stacking energy: -95.705
Base-Backbone interact. energy: -0.668
local terms energy: -90.937442
where:
bonds (distance) C4'-P energy: -20.876
bonds (distance) P-C4' energy: -14.639
flat angles C4'-P-C4' energy: -19.257
flat angles P-C4'-P energy: -13.279
tors. eta vs tors. theta energy: -22.886
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: 1
=====================================
Write number: 225
Temperature: 0.964286
Total energy: -305.790526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.790526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.855869 (E_RNA)
where:
Base-Base interactions energy: -220.571
where: short stacking energy: -81.109
Base-Backbone interact. energy: -0.804
local terms energy: -84.481048
where:
bonds (distance) C4'-P energy: -16.982
bonds (distance) P-C4' energy: -19.219
flat angles C4'-P-C4' energy: -15.565
flat angles P-C4'-P energy: -12.037
tors. eta vs tors. theta energy: -20.678
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: 8
=====================================
Write number: 225
Temperature: 1.028571
Total energy: -324.378174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.378174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.435023 (E_RNA)
where:
Base-Base interactions energy: -227.783
where: short stacking energy: -88.654
Base-Backbone interact. energy: -0.496
local terms energy: -96.155135
where:
bonds (distance) C4'-P energy: -19.514
bonds (distance) P-C4' energy: -17.978
flat angles C4'-P-C4' energy: -22.084
flat angles P-C4'-P energy: -10.981
tors. eta vs tors. theta energy: -25.598
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: 7
=====================================
Write number: 225
Temperature: 1.092857
Total energy: -290.870284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.870284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.322368 (E_RNA)
where:
Base-Base interactions energy: -215.538
where: short stacking energy: -80.935
Base-Backbone interact. energy: -0.873
local terms energy: -74.911510
where:
bonds (distance) C4'-P energy: -14.546
bonds (distance) P-C4' energy: -16.695
flat angles C4'-P-C4' energy: -15.782
flat angles P-C4'-P energy: -13.013
tors. eta vs tors. theta energy: -14.875
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 225
Temperature: 1.157143
Total energy: -320.617868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.617868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.722248 (E_RNA)
where:
Base-Base interactions energy: -229.179
where: short stacking energy: -88.170
Base-Backbone interact. energy: -0.402
local terms energy: -91.140559
where:
bonds (distance) C4'-P energy: -19.428
bonds (distance) P-C4' energy: -14.583
flat angles C4'-P-C4' energy: -20.024
flat angles P-C4'-P energy: -12.857
tors. eta vs tors. theta energy: -24.248
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 225
Temperature: 1.221429
Total energy: -237.950841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.950841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.459835 (E_RNA)
where:
Base-Base interactions energy: -169.220
where: short stacking energy: -60.884
Base-Backbone interact. energy: -0.302
local terms energy: -68.937558
where:
bonds (distance) C4'-P energy: -18.627
bonds (distance) P-C4' energy: -15.218
flat angles C4'-P-C4' energy: -17.348
flat angles P-C4'-P energy: -8.719
tors. eta vs tors. theta energy: -9.026
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: 7, replica: 5
=====================================
Write number: 225
Temperature: 1.285714
Total energy: -210.412405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.412405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.422419 (E_RNA)
where:
Base-Base interactions energy: -143.123
where: short stacking energy: -55.138
Base-Backbone interact. energy: -0.950
local terms energy: -69.349773
where:
bonds (distance) C4'-P energy: -14.202
bonds (distance) P-C4' energy: -19.095
flat angles C4'-P-C4' energy: -16.153
flat angles P-C4'-P energy: -10.324
tors. eta vs tors. theta energy: -9.576
Dist. restrs. and SS energy: 3.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 225
Temperature: 1.350000
Total energy: -219.860022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.860022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.472553 (E_RNA)
where:
Base-Base interactions energy: -162.647
where: short stacking energy: -52.210
Base-Backbone interact. energy: 1.459
local terms energy: -59.283824
where:
bonds (distance) C4'-P energy: -10.503
bonds (distance) P-C4' energy: -13.351
flat angles C4'-P-C4' energy: -15.618
flat angles P-C4'-P energy: -12.689
tors. eta vs tors. theta energy: -7.122
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -325.876948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.876948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.013259 (E_RNA)
where:
Base-Base interactions energy: -234.521
where: short stacking energy: -88.724
Base-Backbone interact. energy: -0.608
local terms energy: -90.884438
where:
bonds (distance) C4'-P energy: -18.714
bonds (distance) P-C4' energy: -21.501
flat angles C4'-P-C4' energy: -17.637
flat angles P-C4'-P energy: -12.251
tors. eta vs tors. theta energy: -20.782
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 226
Temperature: 0.964286
Total energy: -321.889376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.889376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.023198 (E_RNA)
where:
Base-Base interactions energy: -228.071
where: short stacking energy: -85.919
Base-Backbone interact. energy: 0.852
local terms energy: -94.804334
where:
bonds (distance) C4'-P energy: -17.878
bonds (distance) P-C4' energy: -22.628
flat angles C4'-P-C4' energy: -17.115
flat angles P-C4'-P energy: -14.841
tors. eta vs tors. theta energy: -22.343
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 226
Temperature: 1.028571
Total energy: -309.311993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.311993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.479308 (E_RNA)
where:
Base-Base interactions energy: -212.830
where: short stacking energy: -81.565
Base-Backbone interact. energy: -0.714
local terms energy: -95.935368
where:
bonds (distance) C4'-P energy: -18.213
bonds (distance) P-C4' energy: -19.615
flat angles C4'-P-C4' energy: -21.823
flat angles P-C4'-P energy: -14.019
tors. eta vs tors. theta energy: -22.267
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 226
Temperature: 1.092857
Total energy: -293.158660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.158660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.400209 (E_RNA)
where:
Base-Base interactions energy: -214.088
where: short stacking energy: -78.218
Base-Backbone interact. energy: -0.449
local terms energy: -78.863607
where:
bonds (distance) C4'-P energy: -9.184
bonds (distance) P-C4' energy: -21.507
flat angles C4'-P-C4' energy: -19.385
flat angles P-C4'-P energy: -12.639
tors. eta vs tors. theta energy: -16.149
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 226
Temperature: 1.157143
Total energy: -318.607979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.607979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.671018 (E_RNA)
where:
Base-Base interactions energy: -229.336
where: short stacking energy: -93.395
Base-Backbone interact. energy: -1.631
local terms energy: -87.704385
where:
bonds (distance) C4'-P energy: -14.069
bonds (distance) P-C4' energy: -20.297
flat angles C4'-P-C4' energy: -19.641
flat angles P-C4'-P energy: -13.786
tors. eta vs tors. theta energy: -19.910
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 226
Temperature: 1.221429
Total energy: -243.409259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.409259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.487007 (E_RNA)
where:
Base-Base interactions energy: -177.377
where: short stacking energy: -70.772
Base-Backbone interact. energy: -0.298
local terms energy: -65.812874
where:
bonds (distance) C4'-P energy: -17.505
bonds (distance) P-C4' energy: -14.964
flat angles C4'-P-C4' energy: -11.724
flat angles P-C4'-P energy: -9.467
tors. eta vs tors. theta energy: -12.154
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 226
Temperature: 1.285714
Total energy: -222.259934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.259934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.309426 (E_RNA)
where:
Base-Base interactions energy: -152.804
where: short stacking energy: -60.764
Base-Backbone interact. energy: -0.356
local terms energy: -73.149141
where:
bonds (distance) C4'-P energy: -16.217
bonds (distance) P-C4' energy: -12.025
flat angles C4'-P-C4' energy: -18.340
flat angles P-C4'-P energy: -13.298
tors. eta vs tors. theta energy: -13.269
Dist. restrs. and SS energy: 4.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 226
Temperature: 1.350000
Total energy: -217.214247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.214247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.096906 (E_RNA)
where:
Base-Base interactions energy: -163.771
where: short stacking energy: -55.768
Base-Backbone interact. energy: -0.575
local terms energy: -53.751584
where:
bonds (distance) C4'-P energy: -9.095
bonds (distance) P-C4' energy: -14.302
flat angles C4'-P-C4' energy: -18.215
flat angles P-C4'-P energy: -9.034
tors. eta vs tors. theta energy: -3.105
Dist. restrs. and SS energy: 0.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 227
Temperature: 0.900000
Total energy: -324.618043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.618043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.709313 (E_RNA)
where:
Base-Base interactions energy: -243.810
where: short stacking energy: -92.074
Base-Backbone interact. energy: -0.463
local terms energy: -80.436175
where:
bonds (distance) C4'-P energy: -13.440
bonds (distance) P-C4' energy: -15.803
flat angles C4'-P-C4' energy: -18.441
flat angles P-C4'-P energy: -11.023
tors. eta vs tors. theta energy: -21.729
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: 1
=====================================
Write number: 227
Temperature: 0.964286
Total energy: -320.470685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.470685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.550054 (E_RNA)
where:
Base-Base interactions energy: -226.894
where: short stacking energy: -88.890
Base-Backbone interact. energy: -0.541
local terms energy: -93.114629
where:
bonds (distance) C4'-P energy: -15.244
bonds (distance) P-C4' energy: -22.881
flat angles C4'-P-C4' energy: -21.552
flat angles P-C4'-P energy: -11.178
tors. eta vs tors. theta energy: -22.260
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: 227
Temperature: 1.028571
Total energy: -299.219175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.219175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.284404 (E_RNA)
where:
Base-Base interactions energy: -212.699
where: short stacking energy: -74.124
Base-Backbone interact. energy: -1.234
local terms energy: -85.351459
where:
bonds (distance) C4'-P energy: -14.482
bonds (distance) P-C4' energy: -19.312
flat angles C4'-P-C4' energy: -19.780
flat angles P-C4'-P energy: -14.686
tors. eta vs tors. theta energy: -17.092
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 227
Temperature: 1.092857
Total energy: -327.002359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.002359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.214443 (E_RNA)
where:
Base-Base interactions energy: -242.355
where: short stacking energy: -104.782
Base-Backbone interact. energy: -0.865
local terms energy: -83.993759
where:
bonds (distance) C4'-P energy: -14.508
bonds (distance) P-C4' energy: -14.921
flat angles C4'-P-C4' energy: -21.663
flat angles P-C4'-P energy: -9.780
tors. eta vs tors. theta energy: -23.123
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 227
Temperature: 1.157143
Total energy: -292.011303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.011303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.259283 (E_RNA)
where:
Base-Base interactions energy: -207.416
where: short stacking energy: -76.941
Base-Backbone interact. energy: -1.265
local terms energy: -83.578652
where:
bonds (distance) C4'-P energy: -23.085
bonds (distance) P-C4' energy: -19.102
flat angles C4'-P-C4' energy: -15.776
flat angles P-C4'-P energy: -12.391
tors. eta vs tors. theta energy: -13.225
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: 5
=====================================
Write number: 227
Temperature: 1.221429
Total energy: -243.496675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.496675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.673934 (E_RNA)
where:
Base-Base interactions energy: -161.438
where: short stacking energy: -55.962
Base-Backbone interact. energy: -0.307
local terms energy: -86.929436
where:
bonds (distance) C4'-P energy: -21.135
bonds (distance) P-C4' energy: -20.047
flat angles C4'-P-C4' energy: -19.682
flat angles P-C4'-P energy: -14.834
tors. eta vs tors. theta energy: -11.232
Dist. restrs. and SS energy: 5.177 (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: 2
=====================================
Write number: 227
Temperature: 1.285714
Total energy: -240.081614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.081614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.121756 (E_RNA)
where:
Base-Base interactions energy: -167.517
where: short stacking energy: -59.408
Base-Backbone interact. energy: -0.110
local terms energy: -72.495382
where:
bonds (distance) C4'-P energy: -15.152
bonds (distance) P-C4' energy: -18.551
flat angles C4'-P-C4' energy: -17.036
flat angles P-C4'-P energy: -9.481
tors. eta vs tors. theta energy: -12.276
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 227
Temperature: 1.350000
Total energy: -213.856451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.856451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.071974 (E_RNA)
where:
Base-Base interactions energy: -160.595
where: short stacking energy: -55.167
Base-Backbone interact. energy: -0.258
local terms energy: -53.219635
where:
bonds (distance) C4'-P energy: -13.082
bonds (distance) P-C4' energy: -12.092
flat angles C4'-P-C4' energy: -17.341
flat angles P-C4'-P energy: -5.426
tors. eta vs tors. theta energy: -5.278
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: 1
=====================================
Write number: 228
Temperature: 0.900000
Total energy: -328.067250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.067250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.210809 (E_RNA)
where:
Base-Base interactions energy: -227.787
where: short stacking energy: -94.215
Base-Backbone interact. energy: -0.621
local terms energy: -99.802638
where:
bonds (distance) C4'-P energy: -20.023
bonds (distance) P-C4' energy: -21.443
flat angles C4'-P-C4' energy: -22.200
flat angles P-C4'-P energy: -13.111
tors. eta vs tors. theta energy: -23.026
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: 3
=====================================
Write number: 228
Temperature: 0.964286
Total energy: -315.086139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.086139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.168853 (E_RNA)
where:
Base-Base interactions energy: -222.073
where: short stacking energy: -82.470
Base-Backbone interact. energy: -0.361
local terms energy: -92.734283
where:
bonds (distance) C4'-P energy: -17.508
bonds (distance) P-C4' energy: -19.179
flat angles C4'-P-C4' energy: -21.700
flat angles P-C4'-P energy: -12.690
tors. eta vs tors. theta energy: -21.657
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: 4
=====================================
Write number: 228
Temperature: 1.028571
Total energy: -341.976280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.976280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.003965 (E_RNA)
where:
Base-Base interactions energy: -247.047
where: short stacking energy: -95.535
Base-Backbone interact. energy: -0.285
local terms energy: -94.671856
where:
bonds (distance) C4'-P energy: -19.969
bonds (distance) P-C4' energy: -21.020
flat angles C4'-P-C4' energy: -19.657
flat angles P-C4'-P energy: -12.501
tors. eta vs tors. theta energy: -21.525
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: 8
=====================================
Write number: 228
Temperature: 1.092857
Total energy: -304.317315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.317315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.593478 (E_RNA)
where:
Base-Base interactions energy: -216.420
where: short stacking energy: -77.271
Base-Backbone interact. energy: -0.704
local terms energy: -87.469022
where:
bonds (distance) C4'-P energy: -18.151
bonds (distance) P-C4' energy: -18.808
flat angles C4'-P-C4' energy: -13.321
flat angles P-C4'-P energy: -15.100
tors. eta vs tors. theta energy: -22.089
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: 5, replica: 7
=====================================
Write number: 228
Temperature: 1.157143
Total energy: -288.504705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.504705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.622159 (E_RNA)
where:
Base-Base interactions energy: -211.093
where: short stacking energy: -77.403
Base-Backbone interact. energy: -0.613
local terms energy: -76.916191
where:
bonds (distance) C4'-P energy: -12.193
bonds (distance) P-C4' energy: -15.096
flat angles C4'-P-C4' energy: -18.146
flat angles P-C4'-P energy: -11.309
tors. eta vs tors. theta energy: -20.171
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: 5
=====================================
Write number: 228
Temperature: 1.221429
Total energy: -241.211310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.211310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.215197 (E_RNA)
where:
Base-Base interactions energy: -169.408
where: short stacking energy: -64.387
Base-Backbone interact. energy: -0.703
local terms energy: -76.103915
where:
bonds (distance) C4'-P energy: -17.428
bonds (distance) P-C4' energy: -19.318
flat angles C4'-P-C4' energy: -21.301
flat angles P-C4'-P energy: -7.755
tors. eta vs tors. theta energy: -10.301
Dist. restrs. and SS energy: 5.004 (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: 228
Temperature: 1.285714
Total energy: -235.684770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.684770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.083400 (E_RNA)
where:
Base-Base interactions energy: -183.297
where: short stacking energy: -61.044
Base-Backbone interact. energy: 0.943
local terms energy: -53.729587
where:
bonds (distance) C4'-P energy: -6.146
bonds (distance) P-C4' energy: -12.000
flat angles C4'-P-C4' energy: -16.563
flat angles P-C4'-P energy: -13.087
tors. eta vs tors. theta energy: -5.934
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -218.303747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.303747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.053157 (E_RNA)
where:
Base-Base interactions energy: -153.383
where: short stacking energy: -56.357
Base-Backbone interact. energy: -1.027
local terms energy: -64.643859
where:
bonds (distance) C4'-P energy: -15.550
bonds (distance) P-C4' energy: -14.509
flat angles C4'-P-C4' energy: -16.560
flat angles P-C4'-P energy: -9.813
tors. eta vs tors. theta energy: -8.212
Dist. restrs. and SS energy: 0.749 (S_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: 229
Temperature: 0.900000
Total energy: -330.140625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.140625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.191217 (E_RNA)
where:
Base-Base interactions energy: -232.403
where: short stacking energy: -90.113
Base-Backbone interact. energy: -0.262
local terms energy: -97.526362
where:
bonds (distance) C4'-P energy: -17.846
bonds (distance) P-C4' energy: -22.045
flat angles C4'-P-C4' energy: -17.560
flat angles P-C4'-P energy: -18.795
tors. eta vs tors. theta energy: -21.280
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 229
Temperature: 0.964286
Total energy: -343.402623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.402623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.491664 (E_RNA)
where:
Base-Base interactions energy: -249.139
where: short stacking energy: -95.173
Base-Backbone interact. energy: -0.580
local terms energy: -93.773138
where:
bonds (distance) C4'-P energy: -19.757
bonds (distance) P-C4' energy: -20.820
flat angles C4'-P-C4' energy: -18.446
flat angles P-C4'-P energy: -11.078
tors. eta vs tors. theta energy: -23.672
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 229
Temperature: 1.028571
Total energy: -317.465762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.465762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.577624 (E_RNA)
where:
Base-Base interactions energy: -220.928
where: short stacking energy: -88.038
Base-Backbone interact. energy: -1.005
local terms energy: -95.643888
where:
bonds (distance) C4'-P energy: -16.471
bonds (distance) P-C4' energy: -17.778
flat angles C4'-P-C4' energy: -22.301
flat angles P-C4'-P energy: -14.302
tors. eta vs tors. theta energy: -24.792
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: 4, replica: 7
=====================================
Write number: 229
Temperature: 1.092857
Total energy: -307.079062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.079062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.168295 (E_RNA)
where:
Base-Base interactions energy: -217.322
where: short stacking energy: -80.180
Base-Backbone interact. energy: -0.347
local terms energy: -89.500146
where:
bonds (distance) C4'-P energy: -12.837
bonds (distance) P-C4' energy: -20.775
flat angles C4'-P-C4' energy: -18.883
flat angles P-C4'-P energy: -14.676
tors. eta vs tors. theta energy: -22.329
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: 8
=====================================
Write number: 229
Temperature: 1.157143
Total energy: -297.313162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.313162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.786517 (E_RNA)
where:
Base-Base interactions energy: -212.319
where: short stacking energy: -80.390
Base-Backbone interact. energy: -0.185
local terms energy: -85.282154
where:
bonds (distance) C4'-P energy: -14.600
bonds (distance) P-C4' energy: -20.350
flat angles C4'-P-C4' energy: -19.727
flat angles P-C4'-P energy: -13.674
tors. eta vs tors. theta energy: -16.931
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 229
Temperature: 1.221429
Total energy: -267.857621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.857621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.114016 (E_RNA)
where:
Base-Base interactions energy: -187.392
where: short stacking energy: -73.102
Base-Backbone interact. energy: 0.184
local terms energy: -80.906249
where:
bonds (distance) C4'-P energy: -10.925
bonds (distance) P-C4' energy: -21.691
flat angles C4'-P-C4' energy: -18.981
flat angles P-C4'-P energy: -15.770
tors. eta vs tors. theta energy: -13.539
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: 5
=====================================
Write number: 229
Temperature: 1.285714
Total energy: -197.669804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.669804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.192084 (E_RNA)
where:
Base-Base interactions energy: -132.833
where: short stacking energy: -51.153
Base-Backbone interact. energy: -0.486
local terms energy: -70.873380
where:
bonds (distance) C4'-P energy: -14.137
bonds (distance) P-C4' energy: -14.638
flat angles C4'-P-C4' energy: -14.479
flat angles P-C4'-P energy: -15.739
tors. eta vs tors. theta energy: -11.880
Dist. restrs. and SS energy: 6.522 (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: 6
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -226.814026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.814026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.890663 (E_RNA)
where:
Base-Base interactions energy: -162.674
where: short stacking energy: -56.276
Base-Backbone interact. energy: -0.779
local terms energy: -63.437796
where:
bonds (distance) C4'-P energy: -7.322
bonds (distance) P-C4' energy: -15.617
flat angles C4'-P-C4' energy: -18.403
flat angles P-C4'-P energy: -10.532
tors. eta vs tors. theta energy: -11.564
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: 1
=====================================
Write number: 230
Temperature: 0.900000
Total energy: -348.872569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.872569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.931752 (E_RNA)
where:
Base-Base interactions energy: -247.621
where: short stacking energy: -101.511
Base-Backbone interact. energy: -1.041
local terms energy: -100.269855
where:
bonds (distance) C4'-P energy: -18.643
bonds (distance) P-C4' energy: -21.164
flat angles C4'-P-C4' energy: -23.835
flat angles P-C4'-P energy: -12.477
tors. eta vs tors. theta energy: -24.150
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 230
Temperature: 0.964286
Total energy: -335.270294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.270294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.347617 (E_RNA)
where:
Base-Base interactions energy: -242.234
where: short stacking energy: -96.308
Base-Backbone interact. energy: 0.380
local terms energy: -93.493750
where:
bonds (distance) C4'-P energy: -15.774
bonds (distance) P-C4' energy: -23.280
flat angles C4'-P-C4' energy: -22.092
flat angles P-C4'-P energy: -11.452
tors. eta vs tors. theta energy: -20.895
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: 3
=====================================
Write number: 230
Temperature: 1.028571
Total energy: -316.231043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.231043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.440852 (E_RNA)
where:
Base-Base interactions energy: -225.166
where: short stacking energy: -86.485
Base-Backbone interact. energy: -0.488
local terms energy: -90.786727
where:
bonds (distance) C4'-P energy: -18.499
bonds (distance) P-C4' energy: -18.989
flat angles C4'-P-C4' energy: -19.712
flat angles P-C4'-P energy: -13.959
tors. eta vs tors. theta energy: -19.627
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 230
Temperature: 1.092857
Total energy: -308.978267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.978267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.102230 (E_RNA)
where:
Base-Base interactions energy: -217.845
where: short stacking energy: -88.821
Base-Backbone interact. energy: -0.111
local terms energy: -91.146712
where:
bonds (distance) C4'-P energy: -15.745
bonds (distance) P-C4' energy: -17.741
flat angles C4'-P-C4' energy: -18.789
flat angles P-C4'-P energy: -14.728
tors. eta vs tors. theta energy: -24.144
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 230
Temperature: 1.157143
Total energy: -297.742719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.742719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.969429 (E_RNA)
where:
Base-Base interactions energy: -216.028
where: short stacking energy: -81.879
Base-Backbone interact. energy: -0.292
local terms energy: -81.648779
where:
bonds (distance) C4'-P energy: -15.815
bonds (distance) P-C4' energy: -15.234
flat angles C4'-P-C4' energy: -14.352
flat angles P-C4'-P energy: -16.556
tors. eta vs tors. theta energy: -19.691
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: 230
Temperature: 1.221429
Total energy: -265.644453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.644453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.962303 (E_RNA)
where:
Base-Base interactions energy: -202.048
where: short stacking energy: -83.305
Base-Backbone interact. energy: 2.095
local terms energy: -66.008525
where:
bonds (distance) C4'-P energy: -8.764
bonds (distance) P-C4' energy: -15.146
flat angles C4'-P-C4' energy: -17.267
flat angles P-C4'-P energy: -12.037
tors. eta vs tors. theta energy: -12.794
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 230
Temperature: 1.285714
Total energy: -240.420611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.420611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.529903 (E_RNA)
where:
Base-Base interactions energy: -169.139
where: short stacking energy: -60.360
Base-Backbone interact. energy: -0.551
local terms energy: -70.839755
where:
bonds (distance) C4'-P energy: -15.360
bonds (distance) P-C4' energy: -18.218
flat angles C4'-P-C4' energy: -18.479
flat angles P-C4'-P energy: -11.388
tors. eta vs tors. theta energy: -7.395
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: 5
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -181.316616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.316616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.249641 (E_RNA)
where:
Base-Base interactions energy: -134.418
where: short stacking energy: -47.917
Base-Backbone interact. energy: -0.372
local terms energy: -54.460251
where:
bonds (distance) C4'-P energy: -10.810
bonds (distance) P-C4' energy: -14.043
flat angles C4'-P-C4' energy: -14.546
flat angles P-C4'-P energy: -8.124
tors. eta vs tors. theta energy: -6.936
Dist. restrs. and SS energy: 7.933 (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: 1
=====================================
Write number: 231
Temperature: 0.900000
Total energy: -334.496723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.496723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.528412 (E_RNA)
where:
Base-Base interactions energy: -237.496
where: short stacking energy: -94.086
Base-Backbone interact. energy: -0.331
local terms energy: -96.702051
where:
bonds (distance) C4'-P energy: -19.046
bonds (distance) P-C4' energy: -18.695
flat angles C4'-P-C4' energy: -21.337
flat angles P-C4'-P energy: -15.417
tors. eta vs tors. theta energy: -22.206
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: 4
=====================================
Write number: 231
Temperature: 0.964286
Total energy: -337.781985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.781985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.909021 (E_RNA)
where:
Base-Base interactions energy: -242.752
where: short stacking energy: -94.864
Base-Backbone interact. energy: -0.694
local terms energy: -94.462650
where:
bonds (distance) C4'-P energy: -16.519
bonds (distance) P-C4' energy: -19.625
flat angles C4'-P-C4' energy: -19.550
flat angles P-C4'-P energy: -14.438
tors. eta vs tors. theta energy: -24.331
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: 3, replica: 3
=====================================
Write number: 231
Temperature: 1.028571
Total energy: -319.782461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.782461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.803595 (E_RNA)
where:
Base-Base interactions energy: -231.752
where: short stacking energy: -87.787
Base-Backbone interact. energy: -1.150
local terms energy: -86.901945
where:
bonds (distance) C4'-P energy: -21.028
bonds (distance) P-C4' energy: -18.648
flat angles C4'-P-C4' energy: -19.028
flat angles P-C4'-P energy: -9.531
tors. eta vs tors. theta energy: -18.668
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: 231
Temperature: 1.092857
Total energy: -318.355425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.355425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.355425 (E_RNA)
where:
Base-Base interactions energy: -226.552
where: short stacking energy: -98.035
Base-Backbone interact. energy: -1.324
local terms energy: -90.479518
where:
bonds (distance) C4'-P energy: -14.946
bonds (distance) P-C4' energy: -17.683
flat angles C4'-P-C4' energy: -19.950
flat angles P-C4'-P energy: -13.995
tors. eta vs tors. theta energy: -23.906
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: 231
Temperature: 1.157143
Total energy: -293.018735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.018735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.183625 (E_RNA)
where:
Base-Base interactions energy: -207.324
where: short stacking energy: -76.921
Base-Backbone interact. energy: 0.665
local terms energy: -86.524797
where:
bonds (distance) C4'-P energy: -17.898
bonds (distance) P-C4' energy: -16.768
flat angles C4'-P-C4' energy: -19.023
flat angles P-C4'-P energy: -13.045
tors. eta vs tors. theta energy: -19.792
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 231
Temperature: 1.221429
Total energy: -277.347781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.347781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.468957 (E_RNA)
where:
Base-Base interactions energy: -196.195
where: short stacking energy: -79.302
Base-Backbone interact. energy: -0.069
local terms energy: -81.205170
where:
bonds (distance) C4'-P energy: -19.481
bonds (distance) P-C4' energy: -19.545
flat angles C4'-P-C4' energy: -15.730
flat angles P-C4'-P energy: -13.003
tors. eta vs tors. theta energy: -13.447
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 231
Temperature: 1.285714
Total energy: -237.708401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.708401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.779129 (E_RNA)
where:
Base-Base interactions energy: -164.023
where: short stacking energy: -54.342
Base-Backbone interact. energy: -0.595
local terms energy: -73.161276
where:
bonds (distance) C4'-P energy: -12.764
bonds (distance) P-C4' energy: -21.007
flat angles C4'-P-C4' energy: -17.563
flat angles P-C4'-P energy: -10.457
tors. eta vs tors. theta energy: -11.370
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -178.854674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.854674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.328638 (E_RNA)
where:
Base-Base interactions energy: -127.500
where: short stacking energy: -45.783
Base-Backbone interact. energy: 7.329
local terms energy: -66.157724
where:
bonds (distance) C4'-P energy: -14.520
bonds (distance) P-C4' energy: -17.779
flat angles C4'-P-C4' energy: -14.126
flat angles P-C4'-P energy: -11.033
tors. eta vs tors. theta energy: -8.701
Dist. restrs. and SS energy: 7.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -345.933537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.933537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.155896 (E_RNA)
where:
Base-Base interactions energy: -249.555
where: short stacking energy: -100.742
Base-Backbone interact. energy: 1.746
local terms energy: -98.346962
where:
bonds (distance) C4'-P energy: -16.383
bonds (distance) P-C4' energy: -19.660
flat angles C4'-P-C4' energy: -23.577
flat angles P-C4'-P energy: -15.260
tors. eta vs tors. theta energy: -23.468
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 232
Temperature: 0.964286
Total energy: -318.242461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.242461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.305840 (E_RNA)
where:
Base-Base interactions energy: -222.555
where: short stacking energy: -88.445
Base-Backbone interact. energy: -0.159
local terms energy: -95.591211
where:
bonds (distance) C4'-P energy: -17.191
bonds (distance) P-C4' energy: -19.658
flat angles C4'-P-C4' energy: -19.388
flat angles P-C4'-P energy: -17.071
tors. eta vs tors. theta energy: -22.283
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: 7
=====================================
Write number: 232
Temperature: 1.028571
Total energy: -316.135967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.135967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.271189 (E_RNA)
where:
Base-Base interactions energy: -238.198
where: short stacking energy: -95.621
Base-Backbone interact. energy: -0.301
local terms energy: -77.772058
where:
bonds (distance) C4'-P energy: -11.226
bonds (distance) P-C4' energy: -14.538
flat angles C4'-P-C4' energy: -17.687
flat angles P-C4'-P energy: -13.109
tors. eta vs tors. theta energy: -21.212
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 232
Temperature: 1.092857
Total energy: -318.034240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.034240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.411216 (E_RNA)
where:
Base-Base interactions energy: -235.510
where: short stacking energy: -83.433
Base-Backbone interact. energy: -0.786
local terms energy: -82.115777
where:
bonds (distance) C4'-P energy: -19.430
bonds (distance) P-C4' energy: -17.533
flat angles C4'-P-C4' energy: -16.624
flat angles P-C4'-P energy: -9.107
tors. eta vs tors. theta energy: -19.421
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: 5, replica: 8
=====================================
Write number: 232
Temperature: 1.157143
Total energy: -305.792261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.792261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.834889 (E_RNA)
where:
Base-Base interactions energy: -220.835
where: short stacking energy: -80.315
Base-Backbone interact. energy: -1.045
local terms energy: -83.954796
where:
bonds (distance) C4'-P energy: -14.700
bonds (distance) P-C4' energy: -19.805
flat angles C4'-P-C4' energy: -17.966
flat angles P-C4'-P energy: -12.997
tors. eta vs tors. theta energy: -18.488
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 232
Temperature: 1.221429
Total energy: -281.605081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.605081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.685982 (E_RNA)
where:
Base-Base interactions energy: -191.646
where: short stacking energy: -75.737
Base-Backbone interact. energy: -0.027
local terms energy: -90.013131
where:
bonds (distance) C4'-P energy: -14.797
bonds (distance) P-C4' energy: -21.232
flat angles C4'-P-C4' energy: -19.516
flat angles P-C4'-P energy: -14.312
tors. eta vs tors. theta energy: -20.156
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 232
Temperature: 1.285714
Total energy: -227.580130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.580130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.628224 (E_RNA)
where:
Base-Base interactions energy: -165.952
where: short stacking energy: -49.989
Base-Backbone interact. energy: -0.194
local terms energy: -61.481960
where:
bonds (distance) C4'-P energy: -13.534
bonds (distance) P-C4' energy: -20.418
flat angles C4'-P-C4' energy: -14.037
flat angles P-C4'-P energy: -4.275
tors. eta vs tors. theta energy: -9.218
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -182.086896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.086896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.290193 (E_RNA)
where:
Base-Base interactions energy: -122.011
where: short stacking energy: -41.956
Base-Backbone interact. energy: -0.478
local terms energy: -65.801663
where:
bonds (distance) C4'-P energy: -17.564
bonds (distance) P-C4' energy: -15.340
flat angles C4'-P-C4' energy: -12.358
flat angles P-C4'-P energy: -11.734
tors. eta vs tors. theta energy: -8.807
Dist. restrs. and SS energy: 6.203 (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: 4
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -339.640736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.640736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.744181 (E_RNA)
where:
Base-Base interactions energy: -246.532
where: short stacking energy: -99.955
Base-Backbone interact. energy: -0.332
local terms energy: -92.880879
where:
bonds (distance) C4'-P energy: -21.223
bonds (distance) P-C4' energy: -21.038
flat angles C4'-P-C4' energy: -14.516
flat angles P-C4'-P energy: -11.713
tors. eta vs tors. theta energy: -24.391
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 233
Temperature: 0.964286
Total energy: -313.750268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.750268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.861810 (E_RNA)
where:
Base-Base interactions energy: -219.141
where: short stacking energy: -84.284
Base-Backbone interact. energy: -1.440
local terms energy: -93.280156
where:
bonds (distance) C4'-P energy: -17.662
bonds (distance) P-C4' energy: -20.476
flat angles C4'-P-C4' energy: -15.580
flat angles P-C4'-P energy: -16.047
tors. eta vs tors. theta energy: -23.515
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: 1
=====================================
Write number: 233
Temperature: 1.028571
Total energy: -311.173531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.173531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.368353 (E_RNA)
where:
Base-Base interactions energy: -228.347
where: short stacking energy: -88.982
Base-Backbone interact. energy: -0.872
local terms energy: -82.149057
where:
bonds (distance) C4'-P energy: -13.576
bonds (distance) P-C4' energy: -10.697
flat angles C4'-P-C4' energy: -19.479
flat angles P-C4'-P energy: -16.389
tors. eta vs tors. theta energy: -22.009
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 233
Temperature: 1.092857
Total energy: -316.166994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.166994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.401066 (E_RNA)
where:
Base-Base interactions energy: -225.749
where: short stacking energy: -84.005
Base-Backbone interact. energy: -1.647
local terms energy: -89.005389
where:
bonds (distance) C4'-P energy: -18.298
bonds (distance) P-C4' energy: -17.177
flat angles C4'-P-C4' energy: -21.838
flat angles P-C4'-P energy: -10.486
tors. eta vs tors. theta energy: -21.205
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 233
Temperature: 1.157143
Total energy: -307.110005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.110005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.110005 (E_RNA)
where:
Base-Base interactions energy: -219.048
where: short stacking energy: -84.865
Base-Backbone interact. energy: -0.521
local terms energy: -87.540346
where:
bonds (distance) C4'-P energy: -15.386
bonds (distance) P-C4' energy: -18.416
flat angles C4'-P-C4' energy: -17.944
flat angles P-C4'-P energy: -12.341
tors. eta vs tors. theta energy: -23.453
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: 233
Temperature: 1.221429
Total energy: -281.661173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.661173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.729186 (E_RNA)
where:
Base-Base interactions energy: -196.806
where: short stacking energy: -75.737
Base-Backbone interact. energy: -0.372
local terms energy: -84.550885
where:
bonds (distance) C4'-P energy: -15.602
bonds (distance) P-C4' energy: -16.606
flat angles C4'-P-C4' energy: -21.756
flat angles P-C4'-P energy: -13.404
tors. eta vs tors. theta energy: -17.183
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: 6
=====================================
Write number: 233
Temperature: 1.285714
Total energy: -220.062508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.062508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.844948 (E_RNA)
where:
Base-Base interactions energy: -153.558
where: short stacking energy: -55.580
Base-Backbone interact. energy: -1.074
local terms energy: -66.212287
where:
bonds (distance) C4'-P energy: -19.023
bonds (distance) P-C4' energy: -11.215
flat angles C4'-P-C4' energy: -15.784
flat angles P-C4'-P energy: -8.203
tors. eta vs tors. theta energy: -11.988
Dist. restrs. and SS energy: 0.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 233
Temperature: 1.350000
Total energy: -188.255492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.255492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.053712 (E_RNA)
where:
Base-Base interactions energy: -124.556
where: short stacking energy: -57.131
Base-Backbone interact. energy: -1.205
local terms energy: -70.293271
where:
bonds (distance) C4'-P energy: -12.518
bonds (distance) P-C4' energy: -15.466
flat angles C4'-P-C4' energy: -16.332
flat angles P-C4'-P energy: -11.742
tors. eta vs tors. theta energy: -14.236
Dist. restrs. and SS energy: 7.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -339.306420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.306420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.306420 (E_RNA)
where:
Base-Base interactions energy: -243.346
where: short stacking energy: -104.441
Base-Backbone interact. energy: -0.722
local terms energy: -95.238669
where:
bonds (distance) C4'-P energy: -17.889
bonds (distance) P-C4' energy: -19.358
flat angles C4'-P-C4' energy: -19.353
flat angles P-C4'-P energy: -13.674
tors. eta vs tors. theta energy: -24.965
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: 234
Temperature: 0.964286
Total energy: -334.011542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.011542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.148408 (E_RNA)
where:
Base-Base interactions energy: -240.705
where: short stacking energy: -96.261
Base-Backbone interact. energy: -0.212
local terms energy: -93.231788
where:
bonds (distance) C4'-P energy: -15.923
bonds (distance) P-C4' energy: -18.009
flat angles C4'-P-C4' energy: -21.082
flat angles P-C4'-P energy: -14.290
tors. eta vs tors. theta energy: -23.928
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: 234
Temperature: 1.028571
Total energy: -308.884118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.884118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.948077 (E_RNA)
where:
Base-Base interactions energy: -221.732
where: short stacking energy: -83.715
Base-Backbone interact. energy: -0.803
local terms energy: -86.412694
where:
bonds (distance) C4'-P energy: -21.193
bonds (distance) P-C4' energy: -17.819
flat angles C4'-P-C4' energy: -21.088
flat angles P-C4'-P energy: -9.127
tors. eta vs tors. theta energy: -17.187
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: 3
=====================================
Write number: 234
Temperature: 1.092857
Total energy: -312.328440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.328440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.389929 (E_RNA)
where:
Base-Base interactions energy: -234.376
where: short stacking energy: -85.675
Base-Backbone interact. energy: -0.367
local terms energy: -77.647040
where:
bonds (distance) C4'-P energy: -15.687
bonds (distance) P-C4' energy: -16.098
flat angles C4'-P-C4' energy: -14.339
flat angles P-C4'-P energy: -9.174
tors. eta vs tors. theta energy: -22.349
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: 234
Temperature: 1.157143
Total energy: -309.807151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.807151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.027942 (E_RNA)
where:
Base-Base interactions energy: -223.332
where: short stacking energy: -88.680
Base-Backbone interact. energy: -0.268
local terms energy: -86.428062
where:
bonds (distance) C4'-P energy: -10.296
bonds (distance) P-C4' energy: -18.206
flat angles C4'-P-C4' energy: -21.692
flat angles P-C4'-P energy: -13.814
tors. eta vs tors. theta energy: -22.420
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: 2
=====================================
Write number: 234
Temperature: 1.221429
Total energy: -280.872120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.872120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.270795 (E_RNA)
where:
Base-Base interactions energy: -203.824
where: short stacking energy: -76.508
Base-Backbone interact. energy: -1.438
local terms energy: -76.009204
where:
bonds (distance) C4'-P energy: -18.245
bonds (distance) P-C4' energy: -16.679
flat angles C4'-P-C4' energy: -13.803
flat angles P-C4'-P energy: -7.849
tors. eta vs tors. theta energy: -19.434
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 234
Temperature: 1.285714
Total energy: -217.785579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.785579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.432479 (E_RNA)
where:
Base-Base interactions energy: -146.609
where: short stacking energy: -62.384
Base-Backbone interact. energy: -0.556
local terms energy: -71.267064
where:
bonds (distance) C4'-P energy: -12.188
bonds (distance) P-C4' energy: -17.194
flat angles C4'-P-C4' energy: -19.786
flat angles P-C4'-P energy: -9.635
tors. eta vs tors. theta energy: -12.464
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -181.806886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.806886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.572044 (E_RNA)
where:
Base-Base interactions energy: -121.686
where: short stacking energy: -48.712
Base-Backbone interact. energy: -0.409
local terms energy: -62.476428
where:
bonds (distance) C4'-P energy: -13.018
bonds (distance) P-C4' energy: -11.555
flat angles C4'-P-C4' energy: -17.755
flat angles P-C4'-P energy: -9.802
tors. eta vs tors. theta energy: -10.345
Dist. restrs. and SS energy: 2.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -342.046077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.046077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.050254 (E_RNA)
where:
Base-Base interactions energy: -253.775
where: short stacking energy: -105.362
Base-Backbone interact. energy: -1.022
local terms energy: -87.253305
where:
bonds (distance) C4'-P energy: -20.909
bonds (distance) P-C4' energy: -14.931
flat angles C4'-P-C4' energy: -19.129
flat angles P-C4'-P energy: -8.690
tors. eta vs tors. theta energy: -23.595
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: 7
=====================================
Write number: 235
Temperature: 0.964286
Total energy: -341.245442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.245442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.284387 (E_RNA)
where:
Base-Base interactions energy: -236.006
where: short stacking energy: -98.701
Base-Backbone interact. energy: -0.600
local terms energy: -104.678100
where:
bonds (distance) C4'-P energy: -17.583
bonds (distance) P-C4' energy: -22.774
flat angles C4'-P-C4' energy: -24.558
flat angles P-C4'-P energy: -11.624
tors. eta vs tors. theta energy: -28.139
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: 1
=====================================
Write number: 235
Temperature: 1.028571
Total energy: -309.720686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.720686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.786327 (E_RNA)
where:
Base-Base interactions energy: -224.934
where: short stacking energy: -89.853
Base-Backbone interact. energy: 0.295
local terms energy: -85.147025
where:
bonds (distance) C4'-P energy: -13.673
bonds (distance) P-C4' energy: -13.104
flat angles C4'-P-C4' energy: -18.875
flat angles P-C4'-P energy: -16.952
tors. eta vs tors. theta energy: -22.544
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: 3
=====================================
Write number: 235
Temperature: 1.092857
Total energy: -311.670651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.670651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.829968 (E_RNA)
where:
Base-Base interactions energy: -236.792
where: short stacking energy: -82.212
Base-Backbone interact. energy: -0.260
local terms energy: -74.777757
where:
bonds (distance) C4'-P energy: -12.400
bonds (distance) P-C4' energy: -11.020
flat angles C4'-P-C4' energy: -16.252
flat angles P-C4'-P energy: -15.731
tors. eta vs tors. theta energy: -19.375
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 235
Temperature: 1.157143
Total energy: -295.013246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.013246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.540744 (E_RNA)
where:
Base-Base interactions energy: -204.866
where: short stacking energy: -79.001
Base-Backbone interact. energy: 0.885
local terms energy: -91.560261
where:
bonds (distance) C4'-P energy: -17.038
bonds (distance) P-C4' energy: -20.111
flat angles C4'-P-C4' energy: -17.156
flat angles P-C4'-P energy: -15.982
tors. eta vs tors. theta energy: -21.274
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 235
Temperature: 1.221429
Total energy: -289.896890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.896890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.984351 (E_RNA)
where:
Base-Base interactions energy: -207.661
where: short stacking energy: -71.660
Base-Backbone interact. energy: 0.773
local terms energy: -83.095738
where:
bonds (distance) C4'-P energy: -14.421
bonds (distance) P-C4' energy: -17.241
flat angles C4'-P-C4' energy: -19.303
flat angles P-C4'-P energy: -13.421
tors. eta vs tors. theta energy: -18.709
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 235
Temperature: 1.285714
Total energy: -217.319673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.319673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.678979 (E_RNA)
where:
Base-Base interactions energy: -148.950
where: short stacking energy: -52.436
Base-Backbone interact. energy: -0.343
local terms energy: -68.386084
where:
bonds (distance) C4'-P energy: -12.617
bonds (distance) P-C4' energy: -18.903
flat angles C4'-P-C4' energy: -12.696
flat angles P-C4'-P energy: -16.058
tors. eta vs tors. theta energy: -8.112
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: 5
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -192.860886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.860886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.616068 (E_RNA)
where:
Base-Base interactions energy: -143.748
where: short stacking energy: -55.993
Base-Backbone interact. energy: -0.508
local terms energy: -60.359365
where:
bonds (distance) C4'-P energy: -18.399
bonds (distance) P-C4' energy: -16.279
flat angles C4'-P-C4' energy: -14.438
flat angles P-C4'-P energy: -2.728
tors. eta vs tors. theta energy: -8.515
Dist. restrs. and SS energy: 11.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -336.762229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.762229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.894170 (E_RNA)
where:
Base-Base interactions energy: -239.690
where: short stacking energy: -96.178
Base-Backbone interact. energy: -1.131
local terms energy: -96.072851
where:
bonds (distance) C4'-P energy: -16.511
bonds (distance) P-C4' energy: -18.554
flat angles C4'-P-C4' energy: -20.058
flat angles P-C4'-P energy: -14.603
tors. eta vs tors. theta energy: -26.346
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: 4
=====================================
Write number: 236
Temperature: 0.964286
Total energy: -340.274421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.274421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.453852 (E_RNA)
where:
Base-Base interactions energy: -246.317
where: short stacking energy: -104.464
Base-Backbone interact. energy: -1.519
local terms energy: -92.618544
where:
bonds (distance) C4'-P energy: -17.340
bonds (distance) P-C4' energy: -16.374
flat angles C4'-P-C4' energy: -22.376
flat angles P-C4'-P energy: -10.497
tors. eta vs tors. theta energy: -26.032
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: 236
Temperature: 1.028571
Total energy: -316.105901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.105901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.165665 (E_RNA)
where:
Base-Base interactions energy: -224.976
where: short stacking energy: -85.387
Base-Backbone interact. energy: -1.520
local terms energy: -89.670298
where:
bonds (distance) C4'-P energy: -17.286
bonds (distance) P-C4' energy: -21.722
flat angles C4'-P-C4' energy: -19.226
flat angles P-C4'-P energy: -11.209
tors. eta vs tors. theta energy: -20.228
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: 236
Temperature: 1.092857
Total energy: -318.638811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.638811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.859786 (E_RNA)
where:
Base-Base interactions energy: -238.636
where: short stacking energy: -96.898
Base-Backbone interact. energy: -0.407
local terms energy: -79.816836
where:
bonds (distance) C4'-P energy: -15.463
bonds (distance) P-C4' energy: -14.371
flat angles C4'-P-C4' energy: -18.231
flat angles P-C4'-P energy: -10.824
tors. eta vs tors. theta energy: -20.928
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 236
Temperature: 1.157143
Total energy: -277.069447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.069447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.191481 (E_RNA)
where:
Base-Base interactions energy: -200.304
where: short stacking energy: -82.092
Base-Backbone interact. energy: -0.660
local terms energy: -76.228217
where:
bonds (distance) C4'-P energy: -16.560
bonds (distance) P-C4' energy: -13.005
flat angles C4'-P-C4' energy: -13.181
flat angles P-C4'-P energy: -13.190
tors. eta vs tors. theta energy: -20.292
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 236
Temperature: 1.221429
Total energy: -308.514282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.514282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.644332 (E_RNA)
where:
Base-Base interactions energy: -217.026
where: short stacking energy: -90.279
Base-Backbone interact. energy: -0.407
local terms energy: -91.211527
where:
bonds (distance) C4'-P energy: -17.472
bonds (distance) P-C4' energy: -14.977
flat angles C4'-P-C4' energy: -21.152
flat angles P-C4'-P energy: -13.322
tors. eta vs tors. theta energy: -24.289
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: 7, replica: 6
=====================================
Write number: 236
Temperature: 1.285714
Total energy: -206.813366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.813366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.717742 (E_RNA)
where:
Base-Base interactions energy: -146.446
where: short stacking energy: -51.977
Base-Backbone interact. energy: 1.975
local terms energy: -65.246843
where:
bonds (distance) C4'-P energy: -17.795
bonds (distance) P-C4' energy: -15.667
flat angles C4'-P-C4' energy: -13.307
flat angles P-C4'-P energy: -10.679
tors. eta vs tors. theta energy: -7.801
Dist. restrs. and SS energy: 2.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 236
Temperature: 1.350000
Total energy: -220.816897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.816897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.782913 (E_RNA)
where:
Base-Base interactions energy: -146.829
where: short stacking energy: -52.250
Base-Backbone interact. energy: 1.020
local terms energy: -75.973784
where:
bonds (distance) C4'-P energy: -14.412
bonds (distance) P-C4' energy: -17.478
flat angles C4'-P-C4' energy: -20.054
flat angles P-C4'-P energy: -9.092
tors. eta vs tors. theta energy: -14.937
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: 1, replica: 7
=====================================
Write number: 237
Temperature: 0.900000
Total energy: -330.437716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.437716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.444254 (E_RNA)
where:
Base-Base interactions energy: -236.795
where: short stacking energy: -94.418
Base-Backbone interact. energy: 1.310
local terms energy: -94.959010
where:
bonds (distance) C4'-P energy: -18.988
bonds (distance) P-C4' energy: -17.552
flat angles C4'-P-C4' energy: -19.993
flat angles P-C4'-P energy: -13.270
tors. eta vs tors. theta energy: -25.156
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: 1
=====================================
Write number: 237
Temperature: 0.964286
Total energy: -337.965563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.965563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.038863 (E_RNA)
where:
Base-Base interactions energy: -245.137
where: short stacking energy: -94.764
Base-Backbone interact. energy: 0.528
local terms energy: -93.430140
where:
bonds (distance) C4'-P energy: -20.118
bonds (distance) P-C4' energy: -17.202
flat angles C4'-P-C4' energy: -19.943
flat angles P-C4'-P energy: -13.888
tors. eta vs tors. theta energy: -22.279
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: 237
Temperature: 1.028571
Total energy: -321.876024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.876024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.149113 (E_RNA)
where:
Base-Base interactions energy: -225.999
where: short stacking energy: -95.855
Base-Backbone interact. energy: -0.957
local terms energy: -95.193711
where:
bonds (distance) C4'-P energy: -18.370
bonds (distance) P-C4' energy: -17.868
flat angles C4'-P-C4' energy: -17.947
flat angles P-C4'-P energy: -17.692
tors. eta vs tors. theta energy: -23.316
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 237
Temperature: 1.092857
Total energy: -324.901733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.901733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.067505 (E_RNA)
where:
Base-Base interactions energy: -234.194
where: short stacking energy: -94.002
Base-Backbone interact. energy: -0.433
local terms energy: -90.440424
where:
bonds (distance) C4'-P energy: -15.348
bonds (distance) P-C4' energy: -19.552
flat angles C4'-P-C4' energy: -22.954
flat angles P-C4'-P energy: -11.179
tors. eta vs tors. theta energy: -21.408
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: 2
=====================================
Write number: 237
Temperature: 1.157143
Total energy: -307.600491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.600491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.868631 (E_RNA)
where:
Base-Base interactions energy: -217.370
where: short stacking energy: -82.305
Base-Backbone interact. energy: -0.283
local terms energy: -90.216034
where:
bonds (distance) C4'-P energy: -19.443
bonds (distance) P-C4' energy: -19.595
flat angles C4'-P-C4' energy: -19.205
flat angles P-C4'-P energy: -11.544
tors. eta vs tors. theta energy: -20.430
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: 8
=====================================
Write number: 237
Temperature: 1.221429
Total energy: -298.733361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.733361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.798340 (E_RNA)
where:
Base-Base interactions energy: -207.272
where: short stacking energy: -86.416
Base-Backbone interact. energy: -0.145
local terms energy: -91.381457
where:
bonds (distance) C4'-P energy: -19.800
bonds (distance) P-C4' energy: -12.594
flat angles C4'-P-C4' energy: -21.465
flat angles P-C4'-P energy: -14.154
tors. eta vs tors. theta energy: -23.369
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: 237
Temperature: 1.285714
Total energy: -217.189685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.189685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.663527 (E_RNA)
where:
Base-Base interactions energy: -146.510
where: short stacking energy: -43.188
Base-Backbone interact. energy: -0.684
local terms energy: -70.469615
where:
bonds (distance) C4'-P energy: -15.431
bonds (distance) P-C4' energy: -20.215
flat angles C4'-P-C4' energy: -12.944
flat angles P-C4'-P energy: -14.119
tors. eta vs tors. theta energy: -7.762
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -229.578076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.578076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.586232 (E_RNA)
where:
Base-Base interactions energy: -169.418
where: short stacking energy: -60.524
Base-Backbone interact. energy: -0.216
local terms energy: -59.952092
where:
bonds (distance) C4'-P energy: -13.104
bonds (distance) P-C4' energy: -15.938
flat angles C4'-P-C4' energy: -9.784
flat angles P-C4'-P energy: -11.667
tors. eta vs tors. theta energy: -9.459
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: 1, replica: 7
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -327.422725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.422725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.434022 (E_RNA)
where:
Base-Base interactions energy: -231.099
where: short stacking energy: -90.472
Base-Backbone interact. energy: -0.397
local terms energy: -95.937446
where:
bonds (distance) C4'-P energy: -16.318
bonds (distance) P-C4' energy: -19.182
flat angles C4'-P-C4' energy: -19.909
flat angles P-C4'-P energy: -14.804
tors. eta vs tors. theta energy: -25.725
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: 238
Temperature: 0.964286
Total energy: -317.351905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.351905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.422313 (E_RNA)
where:
Base-Base interactions energy: -227.600
where: short stacking energy: -85.733
Base-Backbone interact. energy: -0.929
local terms energy: -88.893252
where:
bonds (distance) C4'-P energy: -20.134
bonds (distance) P-C4' energy: -17.984
flat angles C4'-P-C4' energy: -18.795
flat angles P-C4'-P energy: -11.747
tors. eta vs tors. theta energy: -20.232
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: 3
=====================================
Write number: 238
Temperature: 1.028571
Total energy: -328.185384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.185384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.292375 (E_RNA)
where:
Base-Base interactions energy: -241.799
where: short stacking energy: -97.482
Base-Backbone interact. energy: -0.556
local terms energy: -85.938020
where:
bonds (distance) C4'-P energy: -18.545
bonds (distance) P-C4' energy: -17.176
flat angles C4'-P-C4' energy: -18.814
flat angles P-C4'-P energy: -7.412
tors. eta vs tors. theta energy: -23.991
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: 4
=====================================
Write number: 238
Temperature: 1.092857
Total energy: -319.118705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.118705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.163072 (E_RNA)
where:
Base-Base interactions energy: -232.550
where: short stacking energy: -96.179
Base-Backbone interact. energy: -0.436
local terms energy: -86.177053
where:
bonds (distance) C4'-P energy: -11.269
bonds (distance) P-C4' energy: -18.709
flat angles C4'-P-C4' energy: -17.264
flat angles P-C4'-P energy: -13.213
tors. eta vs tors. theta energy: -25.721
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 238
Temperature: 1.157143
Total energy: -296.295834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.295834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.404913 (E_RNA)
where:
Base-Base interactions energy: -212.695
where: short stacking energy: -80.575
Base-Backbone interact. energy: -0.812
local terms energy: -82.897757
where:
bonds (distance) C4'-P energy: -17.844
bonds (distance) P-C4' energy: -19.045
flat angles C4'-P-C4' energy: -17.202
flat angles P-C4'-P energy: -8.705
tors. eta vs tors. theta energy: -20.102
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: 8
=====================================
Write number: 238
Temperature: 1.221429
Total energy: -293.592952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.592952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.634547 (E_RNA)
where:
Base-Base interactions energy: -216.227
where: short stacking energy: -74.763
Base-Backbone interact. energy: -0.604
local terms energy: -76.803708
where:
bonds (distance) C4'-P energy: -13.580
bonds (distance) P-C4' energy: -18.647
flat angles C4'-P-C4' energy: -15.383
flat angles P-C4'-P energy: -12.427
tors. eta vs tors. theta energy: -16.767
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: 238
Temperature: 1.285714
Total energy: -243.512162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.512162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.340306 (E_RNA)
where:
Base-Base interactions energy: -172.880
where: short stacking energy: -67.085
Base-Backbone interact. energy: -2.357
local terms energy: -69.102778
where:
bonds (distance) C4'-P energy: -12.511
bonds (distance) P-C4' energy: -12.097
flat angles C4'-P-C4' energy: -18.381
flat angles P-C4'-P energy: -13.783
tors. eta vs tors. theta energy: -12.331
Dist. restrs. and SS energy: 0.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -203.701323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.701323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.613849 (E_RNA)
where:
Base-Base interactions energy: -145.894
where: short stacking energy: -46.695
Base-Backbone interact. energy: 0.819
local terms energy: -61.538803
where:
bonds (distance) C4'-P energy: -15.754
bonds (distance) P-C4' energy: -12.928
flat angles C4'-P-C4' energy: -12.225
flat angles P-C4'-P energy: -14.097
tors. eta vs tors. theta energy: -6.535
Dist. restrs. and SS energy: 2.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -326.715591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.715591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.893802 (E_RNA)
where:
Base-Base interactions energy: -226.732
where: short stacking energy: -91.792
Base-Backbone interact. energy: -0.381
local terms energy: -99.781167
where:
bonds (distance) C4'-P energy: -22.746
bonds (distance) P-C4' energy: -20.041
flat angles C4'-P-C4' energy: -21.413
flat angles P-C4'-P energy: -12.991
tors. eta vs tors. theta energy: -22.590
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 239
Temperature: 0.964286
Total energy: -329.264717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.264717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.331793 (E_RNA)
where:
Base-Base interactions energy: -245.357
where: short stacking energy: -91.726
Base-Backbone interact. energy: -0.688
local terms energy: -83.286757
where:
bonds (distance) C4'-P energy: -9.006
bonds (distance) P-C4' energy: -19.649
flat angles C4'-P-C4' energy: -18.521
flat angles P-C4'-P energy: -13.944
tors. eta vs tors. theta energy: -22.167
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: 1
=====================================
Write number: 239
Temperature: 1.028571
Total energy: -320.401942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.401942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.497719 (E_RNA)
where:
Base-Base interactions energy: -233.369
where: short stacking energy: -88.108
Base-Backbone interact. energy: -0.920
local terms energy: -86.208778
where:
bonds (distance) C4'-P energy: -20.837
bonds (distance) P-C4' energy: -16.252
flat angles C4'-P-C4' energy: -11.053
flat angles P-C4'-P energy: -15.745
tors. eta vs tors. theta energy: -22.322
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: 4
=====================================
Write number: 239
Temperature: 1.092857
Total energy: -310.016486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.016486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.347176 (E_RNA)
where:
Base-Base interactions energy: -214.857
where: short stacking energy: -86.833
Base-Backbone interact. energy: -0.277
local terms energy: -95.212724
where:
bonds (distance) C4'-P energy: -18.089
bonds (distance) P-C4' energy: -15.970
flat angles C4'-P-C4' energy: -21.484
flat angles P-C4'-P energy: -17.886
tors. eta vs tors. theta energy: -21.784
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 239
Temperature: 1.157143
Total energy: -294.668731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.668731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.931120 (E_RNA)
where:
Base-Base interactions energy: -203.955
where: short stacking energy: -77.057
Base-Backbone interact. energy: 0.317
local terms energy: -91.293217
where:
bonds (distance) C4'-P energy: -23.793
bonds (distance) P-C4' energy: -18.891
flat angles C4'-P-C4' energy: -16.066
flat angles P-C4'-P energy: -13.516
tors. eta vs tors. theta energy: -19.028
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: 8
=====================================
Write number: 239
Temperature: 1.221429
Total energy: -297.206416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.206416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.223739 (E_RNA)
where:
Base-Base interactions energy: -209.397
where: short stacking energy: -80.930
Base-Backbone interact. energy: -0.207
local terms energy: -87.620344
where:
bonds (distance) C4'-P energy: -18.375
bonds (distance) P-C4' energy: -14.612
flat angles C4'-P-C4' energy: -22.042
flat angles P-C4'-P energy: -11.003
tors. eta vs tors. theta energy: -21.588
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: 5
=====================================
Write number: 239
Temperature: 1.285714
Total energy: -243.201961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.201961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.663650 (E_RNA)
where:
Base-Base interactions energy: -180.169
where: short stacking energy: -68.503
Base-Backbone interact. energy: -0.416
local terms energy: -63.078880
where:
bonds (distance) C4'-P energy: -16.535
bonds (distance) P-C4' energy: -11.992
flat angles C4'-P-C4' energy: -11.754
flat angles P-C4'-P energy: -9.406
tors. eta vs tors. theta energy: -13.392
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: 6
=====================================
Write number: 239
Temperature: 1.350000
Total energy: -210.031836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.031836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.730646 (E_RNA)
where:
Base-Base interactions energy: -138.463
where: short stacking energy: -45.697
Base-Backbone interact. energy: -0.230
local terms energy: -72.037752
where:
bonds (distance) C4'-P energy: -14.271
bonds (distance) P-C4' energy: -21.586
flat angles C4'-P-C4' energy: -16.748
flat angles P-C4'-P energy: -10.703
tors. eta vs tors. theta energy: -8.729
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 240
Temperature: 0.900000
Total energy: -348.314592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.314592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.476766 (E_RNA)
where:
Base-Base interactions energy: -245.296
where: short stacking energy: -98.699
Base-Backbone interact. energy: -0.479
local terms energy: -102.701435
where:
bonds (distance) C4'-P energy: -18.905
bonds (distance) P-C4' energy: -23.476
flat angles C4'-P-C4' energy: -19.426
flat angles P-C4'-P energy: -14.986
tors. eta vs tors. theta energy: -25.909
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: 2, replica: 7
=====================================
Write number: 240
Temperature: 0.964286
Total energy: -314.335457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.335457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.629371 (E_RNA)
where:
Base-Base interactions energy: -213.290
where: short stacking energy: -80.957
Base-Backbone interact. energy: -0.652
local terms energy: -100.687453
where:
bonds (distance) C4'-P energy: -19.901
bonds (distance) P-C4' energy: -19.548
flat angles C4'-P-C4' energy: -21.058
flat angles P-C4'-P energy: -18.294
tors. eta vs tors. theta energy: -21.886
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: 240
Temperature: 1.028571
Total energy: -315.777677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.777677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.900258 (E_RNA)
where:
Base-Base interactions energy: -229.546
where: short stacking energy: -80.563
Base-Backbone interact. energy: 0.000
local terms energy: -86.353989
where:
bonds (distance) C4'-P energy: -14.632
bonds (distance) P-C4' energy: -18.091
flat angles C4'-P-C4' energy: -17.682
flat angles P-C4'-P energy: -14.129
tors. eta vs tors. theta energy: -21.820
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 240
Temperature: 1.092857
Total energy: -316.622588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.622588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.721969 (E_RNA)
where:
Base-Base interactions energy: -227.399
where: short stacking energy: -96.178
Base-Backbone interact. energy: -0.372
local terms energy: -88.951206
where:
bonds (distance) C4'-P energy: -16.547
bonds (distance) P-C4' energy: -16.454
flat angles C4'-P-C4' energy: -22.018
flat angles P-C4'-P energy: -13.054
tors. eta vs tors. theta energy: -20.878
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: 8
=====================================
Write number: 240
Temperature: 1.157143
Total energy: -298.858999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.858999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.992167 (E_RNA)
where:
Base-Base interactions energy: -213.992
where: short stacking energy: -83.677
Base-Backbone interact. energy: -0.980
local terms energy: -84.019850
where:
bonds (distance) C4'-P energy: -11.639
bonds (distance) P-C4' energy: -19.676
flat angles C4'-P-C4' energy: -18.772
flat angles P-C4'-P energy: -13.386
tors. eta vs tors. theta energy: -20.546
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: 2
=====================================
Write number: 240
Temperature: 1.221429
Total energy: -259.738070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.738070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.047764 (E_RNA)
where:
Base-Base interactions energy: -191.370
where: short stacking energy: -73.161
Base-Backbone interact. energy: -0.699
local terms energy: -67.978598
where:
bonds (distance) C4'-P energy: -10.950
bonds (distance) P-C4' energy: -14.935
flat angles C4'-P-C4' energy: -16.657
flat angles P-C4'-P energy: -10.509
tors. eta vs tors. theta energy: -14.928
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: 7, replica: 6
=====================================
Write number: 240
Temperature: 1.285714
Total energy: -219.539191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.539191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.932522 (E_RNA)
where:
Base-Base interactions energy: -150.762
where: short stacking energy: -51.964
Base-Backbone interact. energy: -0.671
local terms energy: -69.498835
where:
bonds (distance) C4'-P energy: -15.021
bonds (distance) P-C4' energy: -20.558
flat angles C4'-P-C4' energy: -16.339
flat angles P-C4'-P energy: -11.441
tors. eta vs tors. theta energy: -6.140
Dist. restrs. and SS energy: 1.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -232.517343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.517343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.639331 (E_RNA)
where:
Base-Base interactions energy: -163.427
where: short stacking energy: -62.414
Base-Backbone interact. energy: -0.556
local terms energy: -68.656331
where:
bonds (distance) C4'-P energy: -16.014
bonds (distance) P-C4' energy: -17.002
flat angles C4'-P-C4' energy: -15.334
flat angles P-C4'-P energy: -8.148
tors. eta vs tors. theta energy: -12.159
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -344.849456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.849456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.047968 (E_RNA)
where:
Base-Base interactions energy: -249.834
where: short stacking energy: -100.685
Base-Backbone interact. energy: 0.502
local terms energy: -95.715818
where:
bonds (distance) C4'-P energy: -19.161
bonds (distance) P-C4' energy: -21.806
flat angles C4'-P-C4' energy: -20.281
flat angles P-C4'-P energy: -10.776
tors. eta vs tors. theta energy: -23.693
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 241
Temperature: 0.964286
Total energy: -316.983754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.983754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.037236 (E_RNA)
where:
Base-Base interactions energy: -230.288
where: short stacking energy: -90.278
Base-Backbone interact. energy: -1.060
local terms energy: -85.689883
where:
bonds (distance) C4'-P energy: -18.354
bonds (distance) P-C4' energy: -19.367
flat angles C4'-P-C4' energy: -18.108
flat angles P-C4'-P energy: -10.455
tors. eta vs tors. theta energy: -19.405
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: 1
=====================================
Write number: 241
Temperature: 1.028571
Total energy: -310.200048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.200048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.440259 (E_RNA)
where:
Base-Base interactions energy: -226.796
where: short stacking energy: -96.427
Base-Backbone interact. energy: 1.192
local terms energy: -84.836932
where:
bonds (distance) C4'-P energy: -14.373
bonds (distance) P-C4' energy: -14.894
flat angles C4'-P-C4' energy: -16.051
flat angles P-C4'-P energy: -16.584
tors. eta vs tors. theta energy: -22.936
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: 8
=====================================
Write number: 241
Temperature: 1.092857
Total energy: -311.920112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.920112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.155535 (E_RNA)
where:
Base-Base interactions energy: -230.093
where: short stacking energy: -85.103
Base-Backbone interact. energy: 0.254
local terms energy: -82.316217
where:
bonds (distance) C4'-P energy: -13.633
bonds (distance) P-C4' energy: -19.934
flat angles C4'-P-C4' energy: -15.771
flat angles P-C4'-P energy: -11.913
tors. eta vs tors. theta energy: -21.064
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 241
Temperature: 1.157143
Total energy: -312.885886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.885886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.063539 (E_RNA)
where:
Base-Base interactions energy: -225.073
where: short stacking energy: -91.143
Base-Backbone interact. energy: -0.419
local terms energy: -87.571432
where:
bonds (distance) C4'-P energy: -14.878
bonds (distance) P-C4' energy: -20.707
flat angles C4'-P-C4' energy: -21.492
flat angles P-C4'-P energy: -9.768
tors. eta vs tors. theta energy: -20.727
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: 6, replica: 6
=====================================
Write number: 241
Temperature: 1.221429
Total energy: -232.638372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.638372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.113713 (E_RNA)
where:
Base-Base interactions energy: -159.757
where: short stacking energy: -59.780
Base-Backbone interact. energy: -0.036
local terms energy: -73.321421
where:
bonds (distance) C4'-P energy: -15.696
bonds (distance) P-C4' energy: -18.186
flat angles C4'-P-C4' energy: -16.671
flat angles P-C4'-P energy: -11.595
tors. eta vs tors. theta energy: -11.174
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: 7, replica: 2
=====================================
Write number: 241
Temperature: 1.285714
Total energy: -269.842010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.842010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.918248 (E_RNA)
where:
Base-Base interactions energy: -194.928
where: short stacking energy: -76.188
Base-Backbone interact. energy: 1.327
local terms energy: -76.317311
where:
bonds (distance) C4'-P energy: -14.934
bonds (distance) P-C4' energy: -18.138
flat angles C4'-P-C4' energy: -15.473
flat angles P-C4'-P energy: -10.579
tors. eta vs tors. theta energy: -17.194
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -243.861515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.861515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.886453 (E_RNA)
where:
Base-Base interactions energy: -174.046
where: short stacking energy: -63.437
Base-Backbone interact. energy: -0.240
local terms energy: -69.600800
where:
bonds (distance) C4'-P energy: -14.593
bonds (distance) P-C4' energy: -17.101
flat angles C4'-P-C4' energy: -14.315
flat angles P-C4'-P energy: -11.042
tors. eta vs tors. theta energy: -12.550
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: 1, replica: 3
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -347.206546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.206546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.218106 (E_RNA)
where:
Base-Base interactions energy: -249.108
where: short stacking energy: -98.107
Base-Backbone interact. energy: 1.151
local terms energy: -99.260906
where:
bonds (distance) C4'-P energy: -17.721
bonds (distance) P-C4' energy: -18.691
flat angles C4'-P-C4' energy: -22.103
flat angles P-C4'-P energy: -17.080
tors. eta vs tors. theta energy: -23.666
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 242
Temperature: 0.964286
Total energy: -309.039840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.039840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.208637 (E_RNA)
where:
Base-Base interactions energy: -220.412
where: short stacking energy: -82.258
Base-Backbone interact. energy: 1.403
local terms energy: -90.199939
where:
bonds (distance) C4'-P energy: -19.968
bonds (distance) P-C4' energy: -21.260
flat angles C4'-P-C4' energy: -17.446
flat angles P-C4'-P energy: -9.203
tors. eta vs tors. theta energy: -22.322
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 242
Temperature: 1.028571
Total energy: -307.047479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.047479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.212735 (E_RNA)
where:
Base-Base interactions energy: -217.089
where: short stacking energy: -83.298
Base-Backbone interact. energy: -0.354
local terms energy: -89.769214
where:
bonds (distance) C4'-P energy: -20.983
bonds (distance) P-C4' energy: -19.969
flat angles C4'-P-C4' energy: -16.697
flat angles P-C4'-P energy: -13.220
tors. eta vs tors. theta energy: -18.901
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: 1
=====================================
Write number: 242
Temperature: 1.092857
Total energy: -305.902457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.902457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.979182 (E_RNA)
where:
Base-Base interactions energy: -214.816
where: short stacking energy: -83.088
Base-Backbone interact. energy: -0.585
local terms energy: -90.578186
where:
bonds (distance) C4'-P energy: -17.191
bonds (distance) P-C4' energy: -16.952
flat angles C4'-P-C4' energy: -17.502
flat angles P-C4'-P energy: -14.163
tors. eta vs tors. theta energy: -24.770
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: 4
=====================================
Write number: 242
Temperature: 1.157143
Total energy: -306.491090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.491090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.597322 (E_RNA)
where:
Base-Base interactions energy: -219.143
where: short stacking energy: -84.083
Base-Backbone interact. energy: -0.394
local terms energy: -87.060028
where:
bonds (distance) C4'-P energy: -15.951
bonds (distance) P-C4' energy: -18.147
flat angles C4'-P-C4' energy: -18.208
flat angles P-C4'-P energy: -13.384
tors. eta vs tors. theta energy: -21.370
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 242
Temperature: 1.221429
Total energy: -242.074460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.074460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.270526 (E_RNA)
where:
Base-Base interactions energy: -165.639
where: short stacking energy: -61.804
Base-Backbone interact. energy: -0.933
local terms energy: -75.697637
where:
bonds (distance) C4'-P energy: -17.322
bonds (distance) P-C4' energy: -19.653
flat angles C4'-P-C4' energy: -17.299
flat angles P-C4'-P energy: -15.052
tors. eta vs tors. theta energy: -6.371
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 242
Temperature: 1.285714
Total energy: -277.073558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.073558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.294073 (E_RNA)
where:
Base-Base interactions energy: -187.466
where: short stacking energy: -73.644
Base-Backbone interact. energy: -0.543
local terms energy: -89.284805
where:
bonds (distance) C4'-P energy: -16.981
bonds (distance) P-C4' energy: -17.897
flat angles C4'-P-C4' energy: -21.514
flat angles P-C4'-P energy: -13.278
tors. eta vs tors. theta energy: -19.615
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: 8, replica: 5
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -234.561501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.561501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.815738 (E_RNA)
where:
Base-Base interactions energy: -161.584
where: short stacking energy: -63.097
Base-Backbone interact. energy: -0.786
local terms energy: -72.445853
where:
bonds (distance) C4'-P energy: -16.209
bonds (distance) P-C4' energy: -16.748
flat angles C4'-P-C4' energy: -16.503
flat angles P-C4'-P energy: -12.220
tors. eta vs tors. theta energy: -10.766
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: 1, replica: 3
=====================================
Write number: 243
Temperature: 0.900000
Total energy: -335.222685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.222685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.350282 (E_RNA)
where:
Base-Base interactions energy: -246.319
where: short stacking energy: -98.006
Base-Backbone interact. energy: -0.276
local terms energy: -88.755181
where:
bonds (distance) C4'-P energy: -17.559
bonds (distance) P-C4' energy: -18.744
flat angles C4'-P-C4' energy: -18.462
flat angles P-C4'-P energy: -9.147
tors. eta vs tors. theta energy: -24.843
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: 243
Temperature: 0.964286
Total energy: -314.181861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.181861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.375333 (E_RNA)
where:
Base-Base interactions energy: -230.559
where: short stacking energy: -88.938
Base-Backbone interact. energy: 0.456
local terms energy: -84.272052
where:
bonds (distance) C4'-P energy: -19.500
bonds (distance) P-C4' energy: -17.915
flat angles C4'-P-C4' energy: -17.362
flat angles P-C4'-P energy: -10.332
tors. eta vs tors. theta energy: -19.162
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: 7
=====================================
Write number: 243
Temperature: 1.028571
Total energy: -305.854839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.854839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.035951 (E_RNA)
where:
Base-Base interactions energy: -216.640
where: short stacking energy: -87.744
Base-Backbone interact. energy: -0.452
local terms energy: -88.943540
where:
bonds (distance) C4'-P energy: -16.847
bonds (distance) P-C4' energy: -14.220
flat angles C4'-P-C4' energy: -20.380
flat angles P-C4'-P energy: -15.675
tors. eta vs tors. theta energy: -21.822
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: 243
Temperature: 1.092857
Total energy: -306.111375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.111375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.204829 (E_RNA)
where:
Base-Base interactions energy: -218.642
where: short stacking energy: -88.210
Base-Backbone interact. energy: 1.224
local terms energy: -88.786517
where:
bonds (distance) C4'-P energy: -15.493
bonds (distance) P-C4' energy: -14.567
flat angles C4'-P-C4' energy: -20.196
flat angles P-C4'-P energy: -15.321
tors. eta vs tors. theta energy: -23.209
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 243
Temperature: 1.157143
Total energy: -293.942844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.942844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.145327 (E_RNA)
where:
Base-Base interactions energy: -216.413
where: short stacking energy: -78.191
Base-Backbone interact. energy: -0.583
local terms energy: -77.149909
where:
bonds (distance) C4'-P energy: -19.124
bonds (distance) P-C4' energy: -20.370
flat angles C4'-P-C4' energy: -10.784
flat angles P-C4'-P energy: -8.105
tors. eta vs tors. theta energy: -18.768
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 243
Temperature: 1.221429
Total energy: -297.406458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.406458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.648709 (E_RNA)
where:
Base-Base interactions energy: -202.101
where: short stacking energy: -80.606
Base-Backbone interact. energy: -2.377
local terms energy: -93.171314
where:
bonds (distance) C4'-P energy: -22.303
bonds (distance) P-C4' energy: -18.228
flat angles C4'-P-C4' energy: -17.832
flat angles P-C4'-P energy: -12.657
tors. eta vs tors. theta energy: -22.151
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: 6
=====================================
Write number: 243
Temperature: 1.285714
Total energy: -228.471144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.471144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.813576 (E_RNA)
where:
Base-Base interactions energy: -161.491
where: short stacking energy: -51.986
Base-Backbone interact. energy: 0.093
local terms energy: -67.415310
where:
bonds (distance) C4'-P energy: -14.376
bonds (distance) P-C4' energy: -13.186
flat angles C4'-P-C4' energy: -18.297
flat angles P-C4'-P energy: -10.169
tors. eta vs tors. theta energy: -11.388
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: 8, replica: 5
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -234.516823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.516823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.870072 (E_RNA)
where:
Base-Base interactions energy: -161.836
where: short stacking energy: -58.439
Base-Backbone interact. energy: -1.044
local terms energy: -71.990563
where:
bonds (distance) C4'-P energy: -21.136
bonds (distance) P-C4' energy: -10.950
flat angles C4'-P-C4' energy: -13.162
flat angles P-C4'-P energy: -13.568
tors. eta vs tors. theta energy: -13.174
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 244
Temperature: 0.900000
Total energy: -350.112403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.112403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.220440 (E_RNA)
where:
Base-Base interactions energy: -255.274
where: short stacking energy: -101.212
Base-Backbone interact. energy: -0.023
local terms energy: -94.923546
where:
bonds (distance) C4'-P energy: -19.512
bonds (distance) P-C4' energy: -20.238
flat angles C4'-P-C4' energy: -16.052
flat angles P-C4'-P energy: -14.123
tors. eta vs tors. theta energy: -24.998
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: 8
=====================================
Write number: 244
Temperature: 0.964286
Total energy: -319.776418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.776418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.863207 (E_RNA)
where:
Base-Base interactions energy: -225.560
where: short stacking energy: -90.069
Base-Backbone interact. energy: -0.650
local terms energy: -93.654002
where:
bonds (distance) C4'-P energy: -18.404
bonds (distance) P-C4' energy: -22.532
flat angles C4'-P-C4' energy: -15.561
flat angles P-C4'-P energy: -16.380
tors. eta vs tors. theta energy: -20.777
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: 244
Temperature: 1.028571
Total energy: -310.076158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.076158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.189502 (E_RNA)
where:
Base-Base interactions energy: -210.829
where: short stacking energy: -86.474
Base-Backbone interact. energy: -0.841
local terms energy: -98.520159
where:
bonds (distance) C4'-P energy: -19.764
bonds (distance) P-C4' energy: -20.245
flat angles C4'-P-C4' energy: -19.758
flat angles P-C4'-P energy: -13.277
tors. eta vs tors. theta energy: -25.476
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 244
Temperature: 1.092857
Total energy: -307.045690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.045690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.457244 (E_RNA)
where:
Base-Base interactions energy: -218.796
where: short stacking energy: -85.385
Base-Backbone interact. energy: -0.555
local terms energy: -88.105693
where:
bonds (distance) C4'-P energy: -18.590
bonds (distance) P-C4' energy: -22.561
flat angles C4'-P-C4' energy: -17.817
flat angles P-C4'-P energy: -10.278
tors. eta vs tors. theta energy: -18.859
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: 5, replica: 2
=====================================
Write number: 244
Temperature: 1.157143
Total energy: -303.757124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.757124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.095202 (E_RNA)
where:
Base-Base interactions energy: -217.512
where: short stacking energy: -85.029
Base-Backbone interact. energy: -0.280
local terms energy: -86.302942
where:
bonds (distance) C4'-P energy: -16.734
bonds (distance) P-C4' energy: -19.676
flat angles C4'-P-C4' energy: -21.193
flat angles P-C4'-P energy: -9.893
tors. eta vs tors. theta energy: -18.807
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: 6, replica: 1
=====================================
Write number: 244
Temperature: 1.221429
Total energy: -278.838739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.838739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.004320 (E_RNA)
where:
Base-Base interactions energy: -197.241
where: short stacking energy: -74.018
Base-Backbone interact. energy: -1.177
local terms energy: -80.586757
where:
bonds (distance) C4'-P energy: -15.686
bonds (distance) P-C4' energy: -19.077
flat angles C4'-P-C4' energy: -17.106
flat angles P-C4'-P energy: -9.427
tors. eta vs tors. theta energy: -19.291
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 244
Temperature: 1.285714
Total energy: -233.944002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.944002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.173648 (E_RNA)
where:
Base-Base interactions energy: -175.952
where: short stacking energy: -72.018
Base-Backbone interact. energy: -0.153
local terms energy: -58.068551
where:
bonds (distance) C4'-P energy: -13.447
bonds (distance) P-C4' energy: -16.439
flat angles C4'-P-C4' energy: -11.549
flat angles P-C4'-P energy: -5.579
tors. eta vs tors. theta energy: -11.054
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: 6
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -251.228422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.228422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.325782 (E_RNA)
where:
Base-Base interactions energy: -171.926
where: short stacking energy: -60.850
Base-Backbone interact. energy: 0.963
local terms energy: -80.363562
where:
bonds (distance) C4'-P energy: -17.191
bonds (distance) P-C4' energy: -20.837
flat angles C4'-P-C4' energy: -19.829
flat angles P-C4'-P energy: -11.316
tors. eta vs tors. theta energy: -11.191
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: 1, replica: 3
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -333.261868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.261868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.373540 (E_RNA)
where:
Base-Base interactions energy: -237.805
where: short stacking energy: -91.133
Base-Backbone interact. energy: 0.665
local terms energy: -96.233678
where:
bonds (distance) C4'-P energy: -17.152
bonds (distance) P-C4' energy: -21.456
flat angles C4'-P-C4' energy: -19.558
flat angles P-C4'-P energy: -13.248
tors. eta vs tors. theta energy: -24.820
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: 8
=====================================
Write number: 245
Temperature: 0.964286
Total energy: -320.737982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.737982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.775174 (E_RNA)
where:
Base-Base interactions energy: -225.744
where: short stacking energy: -85.696
Base-Backbone interact. energy: -0.983
local terms energy: -94.048341
where:
bonds (distance) C4'-P energy: -15.973
bonds (distance) P-C4' energy: -19.304
flat angles C4'-P-C4' energy: -19.642
flat angles P-C4'-P energy: -14.730
tors. eta vs tors. theta energy: -24.399
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: 245
Temperature: 1.028571
Total energy: -325.480012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.480012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.538704 (E_RNA)
where:
Base-Base interactions energy: -237.403
where: short stacking energy: -90.148
Base-Backbone interact. energy: -0.053
local terms energy: -88.083473
where:
bonds (distance) C4'-P energy: -16.356
bonds (distance) P-C4' energy: -15.928
flat angles C4'-P-C4' energy: -20.156
flat angles P-C4'-P energy: -13.712
tors. eta vs tors. theta energy: -21.931
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 245
Temperature: 1.092857
Total energy: -303.863390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.863390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.044376 (E_RNA)
where:
Base-Base interactions energy: -210.039
where: short stacking energy: -83.363
Base-Backbone interact. energy: 0.372
local terms energy: -94.378024
where:
bonds (distance) C4'-P energy: -18.610
bonds (distance) P-C4' energy: -17.234
flat angles C4'-P-C4' energy: -21.947
flat angles P-C4'-P energy: -15.597
tors. eta vs tors. theta energy: -20.991
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 245
Temperature: 1.157143
Total energy: -290.874587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.874587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.042101 (E_RNA)
where:
Base-Base interactions energy: -207.725
where: short stacking energy: -82.618
Base-Backbone interact. energy: 1.034
local terms energy: -84.350202
where:
bonds (distance) C4'-P energy: -16.312
bonds (distance) P-C4' energy: -19.694
flat angles C4'-P-C4' energy: -18.592
flat angles P-C4'-P energy: -13.601
tors. eta vs tors. theta energy: -16.151
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 245
Temperature: 1.221429
Total energy: -300.489388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.489388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.472343 (E_RNA)
where:
Base-Base interactions energy: -216.929
where: short stacking energy: -89.148
Base-Backbone interact. energy: -0.361
local terms energy: -84.182285
where:
bonds (distance) C4'-P energy: -13.617
bonds (distance) P-C4' energy: -20.958
flat angles C4'-P-C4' energy: -20.978
flat angles P-C4'-P energy: -7.671
tors. eta vs tors. theta energy: -20.958
Dist. restrs. and SS energy: 0.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 245
Temperature: 1.285714
Total energy: -249.453342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.453342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.602432 (E_RNA)
where:
Base-Base interactions energy: -176.881
where: short stacking energy: -65.902
Base-Backbone interact. energy: -0.090
local terms energy: -72.631363
where:
bonds (distance) C4'-P energy: -13.919
bonds (distance) P-C4' energy: -10.761
flat angles C4'-P-C4' energy: -19.662
flat angles P-C4'-P energy: -12.336
tors. eta vs tors. theta energy: -15.953
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: 8, replica: 6
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -234.546841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.546841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.608406 (E_RNA)
where:
Base-Base interactions energy: -173.524
where: short stacking energy: -56.831
Base-Backbone interact. energy: -0.451
local terms energy: -60.633600
where:
bonds (distance) C4'-P energy: -12.355
bonds (distance) P-C4' energy: -20.141
flat angles C4'-P-C4' energy: -12.508
flat angles P-C4'-P energy: -6.944
tors. eta vs tors. theta energy: -8.686
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: 3
=====================================
Write number: 246
Temperature: 0.900000
Total energy: -343.167237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.167237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.176064 (E_RNA)
where:
Base-Base interactions energy: -245.970
where: short stacking energy: -104.131
Base-Backbone interact. energy: 0.253
local terms energy: -97.458894
where:
bonds (distance) C4'-P energy: -16.246
bonds (distance) P-C4' energy: -18.907
flat angles C4'-P-C4' energy: -21.628
flat angles P-C4'-P energy: -13.341
tors. eta vs tors. theta energy: -27.337
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 246
Temperature: 0.964286
Total energy: -319.600424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.600424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.619377 (E_RNA)
where:
Base-Base interactions energy: -229.630
where: short stacking energy: -91.457
Base-Backbone interact. energy: -0.423
local terms energy: -89.566680
where:
bonds (distance) C4'-P energy: -19.025
bonds (distance) P-C4' energy: -16.349
flat angles C4'-P-C4' energy: -16.378
flat angles P-C4'-P energy: -13.668
tors. eta vs tors. theta energy: -24.147
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 246
Temperature: 1.028571
Total energy: -327.860343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.860343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.861104 (E_RNA)
where:
Base-Base interactions energy: -232.321
where: short stacking energy: -95.529
Base-Backbone interact. energy: -0.346
local terms energy: -95.194165
where:
bonds (distance) C4'-P energy: -19.846
bonds (distance) P-C4' energy: -15.222
flat angles C4'-P-C4' energy: -20.540
flat angles P-C4'-P energy: -18.824
tors. eta vs tors. theta energy: -20.763
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 246
Temperature: 1.092857
Total energy: -284.548001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.548001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.644218 (E_RNA)
where:
Base-Base interactions energy: -195.751
where: short stacking energy: -70.347
Base-Backbone interact. energy: -0.248
local terms energy: -88.645120
where:
bonds (distance) C4'-P energy: -20.428
bonds (distance) P-C4' energy: -22.145
flat angles C4'-P-C4' energy: -17.538
flat angles P-C4'-P energy: -10.322
tors. eta vs tors. theta energy: -18.211
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 246
Temperature: 1.157143
Total energy: -299.647237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.647237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.697394 (E_RNA)
where:
Base-Base interactions energy: -212.537
where: short stacking energy: -75.315
Base-Backbone interact. energy: -0.357
local terms energy: -86.802541
where:
bonds (distance) C4'-P energy: -13.884
bonds (distance) P-C4' energy: -19.735
flat angles C4'-P-C4' energy: -18.823
flat angles P-C4'-P energy: -13.668
tors. eta vs tors. theta energy: -20.692
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: 246
Temperature: 1.221429
Total energy: -289.051008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.051008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.158372 (E_RNA)
where:
Base-Base interactions energy: -209.261
where: short stacking energy: -79.133
Base-Backbone interact. energy: -0.154
local terms energy: -79.743152
where:
bonds (distance) C4'-P energy: -9.017
bonds (distance) P-C4' energy: -17.871
flat angles C4'-P-C4' energy: -19.805
flat angles P-C4'-P energy: -14.782
tors. eta vs tors. theta energy: -18.268
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 246
Temperature: 1.285714
Total energy: -238.596954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.596954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.823273 (E_RNA)
where:
Base-Base interactions energy: -170.049
where: short stacking energy: -64.090
Base-Backbone interact. energy: 3.809
local terms energy: -72.583862
where:
bonds (distance) C4'-P energy: -20.545
bonds (distance) P-C4' energy: -22.829
flat angles C4'-P-C4' energy: -11.331
flat angles P-C4'-P energy: -9.276
tors. eta vs tors. theta energy: -8.603
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: 8, replica: 5
=====================================
Write number: 246
Temperature: 1.350000
Total energy: -229.116068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.116068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.425085 (E_RNA)
where:
Base-Base interactions energy: -164.545
where: short stacking energy: -65.480
Base-Backbone interact. energy: 0.311
local terms energy: -65.191096
where:
bonds (distance) C4'-P energy: -14.511
bonds (distance) P-C4' energy: -18.158
flat angles C4'-P-C4' energy: -13.782
flat angles P-C4'-P energy: -5.182
tors. eta vs tors. theta energy: -13.557
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: 1, replica: 3
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -337.658998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.658998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.794559 (E_RNA)
where:
Base-Base interactions energy: -246.623
where: short stacking energy: -99.131
Base-Backbone interact. energy: -0.450
local terms energy: -90.722259
where:
bonds (distance) C4'-P energy: -18.788
bonds (distance) P-C4' energy: -13.186
flat angles C4'-P-C4' energy: -18.679
flat angles P-C4'-P energy: -16.344
tors. eta vs tors. theta energy: -23.726
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 247
Temperature: 0.964286
Total energy: -326.936048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.936048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.005582 (E_RNA)
where:
Base-Base interactions energy: -225.019
where: short stacking energy: -92.245
Base-Backbone interact. energy: -0.432
local terms energy: -101.555021
where:
bonds (distance) C4'-P energy: -21.590
bonds (distance) P-C4' energy: -20.950
flat angles C4'-P-C4' energy: -22.044
flat angles P-C4'-P energy: -13.302
tors. eta vs tors. theta energy: -23.669
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 247
Temperature: 1.028571
Total energy: -311.588689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.588689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.737525 (E_RNA)
where:
Base-Base interactions energy: -218.464
where: short stacking energy: -80.917
Base-Backbone interact. energy: -0.635
local terms energy: -92.638175
where:
bonds (distance) C4'-P energy: -18.516
bonds (distance) P-C4' energy: -18.940
flat angles C4'-P-C4' energy: -21.048
flat angles P-C4'-P energy: -9.590
tors. eta vs tors. theta energy: -24.544
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: 247
Temperature: 1.092857
Total energy: -306.347782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.347782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.504416 (E_RNA)
where:
Base-Base interactions energy: -226.584
where: short stacking energy: -79.778
Base-Backbone interact. energy: 0.050
local terms energy: -79.970297
where:
bonds (distance) C4'-P energy: -18.331
bonds (distance) P-C4' energy: -19.300
flat angles C4'-P-C4' energy: -13.820
flat angles P-C4'-P energy: -7.886
tors. eta vs tors. theta energy: -20.633
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 247
Temperature: 1.157143
Total energy: -275.860682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.860682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.068075 (E_RNA)
where:
Base-Base interactions energy: -195.435
where: short stacking energy: -70.539
Base-Backbone interact. energy: 0.098
local terms energy: -82.730984
where:
bonds (distance) C4'-P energy: -19.408
bonds (distance) P-C4' energy: -15.932
flat angles C4'-P-C4' energy: -18.207
flat angles P-C4'-P energy: -11.033
tors. eta vs tors. theta energy: -18.151
Dist. restrs. and SS energy: 2.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 247
Temperature: 1.221429
Total energy: -245.220638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.220638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.253628 (E_RNA)
where:
Base-Base interactions energy: -177.912
where: short stacking energy: -63.718
Base-Backbone interact. energy: 4.299
local terms energy: -71.640700
where:
bonds (distance) C4'-P energy: -21.261
bonds (distance) P-C4' energy: -14.807
flat angles C4'-P-C4' energy: -16.413
flat angles P-C4'-P energy: -9.205
tors. eta vs tors. theta energy: -9.955
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: 7
=====================================
Write number: 247
Temperature: 1.285714
Total energy: -277.335882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.335882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.793528 (E_RNA)
where:
Base-Base interactions energy: -204.251
where: short stacking energy: -89.558
Base-Backbone interact. energy: 0.338
local terms energy: -73.880604
where:
bonds (distance) C4'-P energy: -18.913
bonds (distance) P-C4' energy: -12.410
flat angles C4'-P-C4' energy: -16.721
flat angles P-C4'-P energy: -5.605
tors. eta vs tors. theta energy: -20.232
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: 8, replica: 5
=====================================
Write number: 247
Temperature: 1.350000
Total energy: -242.684123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.684123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.812613 (E_RNA)
where:
Base-Base interactions energy: -170.575
where: short stacking energy: -75.468
Base-Backbone interact. energy: -0.359
local terms energy: -71.878269
where:
bonds (distance) C4'-P energy: -11.287
bonds (distance) P-C4' energy: -20.881
flat angles C4'-P-C4' energy: -14.001
flat angles P-C4'-P energy: -13.257
tors. eta vs tors. theta energy: -12.451
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: 4
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -328.357065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.357065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.402284 (E_RNA)
where:
Base-Base interactions energy: -233.314
where: short stacking energy: -92.586
Base-Backbone interact. energy: -0.943
local terms energy: -94.145215
where:
bonds (distance) C4'-P energy: -14.444
bonds (distance) P-C4' energy: -21.366
flat angles C4'-P-C4' energy: -21.630
flat angles P-C4'-P energy: -15.680
tors. eta vs tors. theta energy: -21.025
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: 3
=====================================
Write number: 248
Temperature: 0.964286
Total energy: -336.790820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.790820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.830334 (E_RNA)
where:
Base-Base interactions energy: -235.304
where: short stacking energy: -86.862
Base-Backbone interact. energy: -0.857
local terms energy: -100.669775
where:
bonds (distance) C4'-P energy: -21.320
bonds (distance) P-C4' energy: -21.883
flat angles C4'-P-C4' energy: -21.265
flat angles P-C4'-P energy: -12.233
tors. eta vs tors. theta energy: -23.969
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: 2
=====================================
Write number: 248
Temperature: 1.028571
Total energy: -300.991770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.991770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.035825 (E_RNA)
where:
Base-Base interactions energy: -224.623
where: short stacking energy: -76.933
Base-Backbone interact. energy: -0.114
local terms energy: -76.298396
where:
bonds (distance) C4'-P energy: -14.158
bonds (distance) P-C4' energy: -15.782
flat angles C4'-P-C4' energy: -17.308
flat angles P-C4'-P energy: -10.723
tors. eta vs tors. theta energy: -18.328
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 248
Temperature: 1.092857
Total energy: -307.020879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.020879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.205115 (E_RNA)
where:
Base-Base interactions energy: -214.751
where: short stacking energy: -85.489
Base-Backbone interact. energy: 0.096
local terms energy: -92.550083
where:
bonds (distance) C4'-P energy: -18.379
bonds (distance) P-C4' energy: -21.110
flat angles C4'-P-C4' energy: -21.306
flat angles P-C4'-P energy: -9.751
tors. eta vs tors. theta energy: -22.004
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: 6
=====================================
Write number: 248
Temperature: 1.157143
Total energy: -255.532787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.532787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.577607 (E_RNA)
where:
Base-Base interactions energy: -189.049
where: short stacking energy: -70.203
Base-Backbone interact. energy: 1.728
local terms energy: -68.256556
where:
bonds (distance) C4'-P energy: -21.364
bonds (distance) P-C4' energy: -12.956
flat angles C4'-P-C4' energy: -13.004
flat angles P-C4'-P energy: -13.861
tors. eta vs tors. theta energy: -7.072
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 248
Temperature: 1.221429
Total energy: -269.136587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.136587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.126456 (E_RNA)
where:
Base-Base interactions energy: -182.751
where: short stacking energy: -79.644
Base-Backbone interact. energy: -0.978
local terms energy: -86.397978
where:
bonds (distance) C4'-P energy: -13.384
bonds (distance) P-C4' energy: -19.565
flat angles C4'-P-C4' energy: -20.486
flat angles P-C4'-P energy: -12.810
tors. eta vs tors. theta energy: -20.153
Dist. restrs. and SS energy: 0.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 248
Temperature: 1.285714
Total energy: -241.401151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.401151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.481757 (E_RNA)
where:
Base-Base interactions energy: -172.923
where: short stacking energy: -68.663
Base-Backbone interact. energy: 2.480
local terms energy: -71.038740
where:
bonds (distance) C4'-P energy: -12.546
bonds (distance) P-C4' energy: -18.913
flat angles C4'-P-C4' energy: -13.201
flat angles P-C4'-P energy: -11.027
tors. eta vs tors. theta energy: -15.351
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: 7
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -282.091518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.091518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.409463 (E_RNA)
where:
Base-Base interactions energy: -199.729
where: short stacking energy: -81.335
Base-Backbone interact. energy: -1.258
local terms energy: -81.423014
where:
bonds (distance) C4'-P energy: -20.312
bonds (distance) P-C4' energy: -20.117
flat angles C4'-P-C4' energy: -17.156
flat angles P-C4'-P energy: -10.460
tors. eta vs tors. theta energy: -13.379
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: 1, replica: 4
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -327.253416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.253416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.415620 (E_RNA)
where:
Base-Base interactions energy: -227.879
where: short stacking energy: -93.341
Base-Backbone interact. energy: -0.917
local terms energy: -98.619428
where:
bonds (distance) C4'-P energy: -20.470
bonds (distance) P-C4' energy: -20.307
flat angles C4'-P-C4' energy: -20.817
flat angles P-C4'-P energy: -10.554
tors. eta vs tors. theta energy: -26.472
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: 2, replica: 3
=====================================
Write number: 249
Temperature: 0.964286
Total energy: -339.463014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.463014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.560365 (E_RNA)
where:
Base-Base interactions energy: -243.351
where: short stacking energy: -90.487
Base-Backbone interact. energy: -0.308
local terms energy: -95.901234
where:
bonds (distance) C4'-P energy: -15.983
bonds (distance) P-C4' energy: -20.616
flat angles C4'-P-C4' energy: -19.339
flat angles P-C4'-P energy: -16.554
tors. eta vs tors. theta energy: -23.409
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: 249
Temperature: 1.028571
Total energy: -296.168232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.168232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.213833 (E_RNA)
where:
Base-Base interactions energy: -220.841
where: short stacking energy: -82.953
Base-Backbone interact. energy: -0.993
local terms energy: -74.379810
where:
bonds (distance) C4'-P energy: -14.987
bonds (distance) P-C4' energy: -16.056
flat angles C4'-P-C4' energy: -15.297
flat angles P-C4'-P energy: -9.133
tors. eta vs tors. theta energy: -18.906
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: 8
=====================================
Write number: 249
Temperature: 1.092857
Total energy: -302.523214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.523214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.526107 (E_RNA)
where:
Base-Base interactions energy: -206.143
where: short stacking energy: -87.775
Base-Backbone interact. energy: -0.222
local terms energy: -96.160723
where:
bonds (distance) C4'-P energy: -20.437
bonds (distance) P-C4' energy: -18.865
flat angles C4'-P-C4' energy: -20.369
flat angles P-C4'-P energy: -13.511
tors. eta vs tors. theta energy: -22.980
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: 5, replica: 6
=====================================
Write number: 249
Temperature: 1.157143
Total energy: -249.959037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.959037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.039657 (E_RNA)
where:
Base-Base interactions energy: -184.311
where: short stacking energy: -65.951
Base-Backbone interact. energy: 1.014
local terms energy: -66.742675
where:
bonds (distance) C4'-P energy: -18.252
bonds (distance) P-C4' energy: -17.676
flat angles C4'-P-C4' energy: -12.612
flat angles P-C4'-P energy: -10.007
tors. eta vs tors. theta energy: -8.197
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 249
Temperature: 1.221429
Total energy: -250.280624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.280624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.955905 (E_RNA)
where:
Base-Base interactions energy: -175.652
where: short stacking energy: -68.721
Base-Backbone interact. energy: -0.279
local terms energy: -75.024561
where:
bonds (distance) C4'-P energy: -15.281
bonds (distance) P-C4' energy: -15.033
flat angles C4'-P-C4' energy: -21.250
flat angles P-C4'-P energy: -6.581
tors. eta vs tors. theta energy: -16.879
Dist. restrs. and SS energy: 0.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 249
Temperature: 1.285714
Total energy: -267.025545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.025545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.346807 (E_RNA)
where:
Base-Base interactions energy: -191.149
where: short stacking energy: -66.393
Base-Backbone interact. energy: 0.818
local terms energy: -77.015778
where:
bonds (distance) C4'-P energy: -16.883
bonds (distance) P-C4' energy: -14.947
flat angles C4'-P-C4' energy: -15.571
flat angles P-C4'-P energy: -12.901
tors. eta vs tors. theta energy: -16.714
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: 7
=====================================
Write number: 249
Temperature: 1.350000
Total energy: -285.176303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.176303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.662349 (E_RNA)
where:
Base-Base interactions energy: -211.006
where: short stacking energy: -78.476
Base-Backbone interact. energy: 0.260
local terms energy: -74.916877
where:
bonds (distance) C4'-P energy: -15.573
bonds (distance) P-C4' energy: -18.296
flat angles C4'-P-C4' energy: -12.334
flat angles P-C4'-P energy: -10.880
tors. eta vs tors. theta energy: -17.834
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: 1, replica: 3
=====================================
Write number: 250
Temperature: 0.900000
Total energy: -343.661064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.661064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.667490 (E_RNA)
where:
Base-Base interactions energy: -245.458
where: short stacking energy: -96.609
Base-Backbone interact. energy: 2.670
local terms energy: -100.879583
where:
bonds (distance) C4'-P energy: -21.578
bonds (distance) P-C4' energy: -21.121
flat angles C4'-P-C4' energy: -20.835
flat angles P-C4'-P energy: -15.270
tors. eta vs tors. theta energy: -22.076
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: 4
=====================================
Write number: 250
Temperature: 0.964286
Total energy: -328.170004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.170004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.265536 (E_RNA)
where:
Base-Base interactions energy: -225.491
where: short stacking energy: -92.256
Base-Backbone interact. energy: -0.292
local terms energy: -102.482145
where:
bonds (distance) C4'-P energy: -21.078
bonds (distance) P-C4' energy: -21.955
flat angles C4'-P-C4' energy: -18.735
flat angles P-C4'-P energy: -14.372
tors. eta vs tors. theta energy: -26.344
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 250
Temperature: 1.028571
Total energy: -316.662585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.662585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.685806 (E_RNA)
where:
Base-Base interactions energy: -238.249
where: short stacking energy: -85.828
Base-Backbone interact. energy: -0.776
local terms energy: -77.660763
where:
bonds (distance) C4'-P energy: -19.895
bonds (distance) P-C4' energy: -18.134
flat angles C4'-P-C4' energy: -12.077
flat angles P-C4'-P energy: -9.130
tors. eta vs tors. theta energy: -18.424
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: 8
=====================================
Write number: 250
Temperature: 1.092857
Total energy: -291.339921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.339921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.415748 (E_RNA)
where:
Base-Base interactions energy: -207.521
where: short stacking energy: -80.675
Base-Backbone interact. energy: -0.838
local terms energy: -83.056816
where:
bonds (distance) C4'-P energy: -15.778
bonds (distance) P-C4' energy: -18.146
flat angles C4'-P-C4' energy: -19.355
flat angles P-C4'-P energy: -10.520
tors. eta vs tors. theta energy: -19.258
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: 5
=====================================
Write number: 250
Temperature: 1.157143
Total energy: -262.800362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.800362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.126544 (E_RNA)
where:
Base-Base interactions energy: -184.064
where: short stacking energy: -70.863
Base-Backbone interact. energy: -0.412
local terms energy: -78.649845
where:
bonds (distance) C4'-P energy: -17.610
bonds (distance) P-C4' energy: -18.505
flat angles C4'-P-C4' energy: -13.943
flat angles P-C4'-P energy: -13.312
tors. eta vs tors. theta energy: -15.280
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: 6, replica: 6
=====================================
Write number: 250
Temperature: 1.221429
Total energy: -242.461480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.461480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.783195 (E_RNA)
where:
Base-Base interactions energy: -175.905
where: short stacking energy: -67.417
Base-Backbone interact. energy: 0.459
local terms energy: -67.337967
where:
bonds (distance) C4'-P energy: -20.076
bonds (distance) P-C4' energy: -16.926
flat angles C4'-P-C4' energy: -14.527
flat angles P-C4'-P energy: -8.622
tors. eta vs tors. theta energy: -7.187
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 250
Temperature: 1.285714
Total energy: -287.681639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.681639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.860675 (E_RNA)
where:
Base-Base interactions energy: -216.396
where: short stacking energy: -83.097
Base-Backbone interact. energy: -1.603
local terms energy: -69.862082
where:
bonds (distance) C4'-P energy: -1.711
bonds (distance) P-C4' energy: -15.736
flat angles C4'-P-C4' energy: -19.380
flat angles P-C4'-P energy: -13.255
tors. eta vs tors. theta energy: -19.780
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: 8, replica: 1
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -262.268246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.268246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.406753 (E_RNA)
where:
Base-Base interactions energy: -195.734
where: short stacking energy: -75.743
Base-Backbone interact. energy: -0.208
local terms energy: -66.464774
where:
bonds (distance) C4'-P energy: -7.429
bonds (distance) P-C4' energy: -12.674
flat angles C4'-P-C4' energy: -19.180
flat angles P-C4'-P energy: -12.584
tors. eta vs tors. theta energy: -14.598
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: 1, replica: 3
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -352.212026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.212026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.252725 (E_RNA)
where:
Base-Base interactions energy: -255.280
where: short stacking energy: -103.028
Base-Backbone interact. energy: -0.284
local terms energy: -96.689007
where:
bonds (distance) C4'-P energy: -19.203
bonds (distance) P-C4' energy: -18.984
flat angles C4'-P-C4' energy: -21.008
flat angles P-C4'-P energy: -12.461
tors. eta vs tors. theta energy: -25.033
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: 2
=====================================
Write number: 251
Temperature: 0.964286
Total energy: -340.520870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.520870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.745936 (E_RNA)
where:
Base-Base interactions energy: -240.601
where: short stacking energy: -90.709
Base-Backbone interact. energy: -0.656
local terms energy: -99.488968
where:
bonds (distance) C4'-P energy: -18.007
bonds (distance) P-C4' energy: -21.933
flat angles C4'-P-C4' energy: -23.496
flat angles P-C4'-P energy: -11.841
tors. eta vs tors. theta energy: -24.212
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: 4
=====================================
Write number: 251
Temperature: 1.028571
Total energy: -322.572100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.572100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.714351 (E_RNA)
where:
Base-Base interactions energy: -234.986
where: short stacking energy: -91.083
Base-Backbone interact. energy: -0.566
local terms energy: -87.161832
where:
bonds (distance) C4'-P energy: -17.608
bonds (distance) P-C4' energy: -14.095
flat angles C4'-P-C4' energy: -16.762
flat angles P-C4'-P energy: -14.964
tors. eta vs tors. theta energy: -23.732
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: 8
=====================================
Write number: 251
Temperature: 1.092857
Total energy: -293.270601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.270601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.503263 (E_RNA)
where:
Base-Base interactions energy: -204.219
where: short stacking energy: -77.890
Base-Backbone interact. energy: -0.379
local terms energy: -88.905103
where:
bonds (distance) C4'-P energy: -19.116
bonds (distance) P-C4' energy: -20.277
flat angles C4'-P-C4' energy: -18.095
flat angles P-C4'-P energy: -12.195
tors. eta vs tors. theta energy: -19.221
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 251
Temperature: 1.157143
Total energy: -256.972650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.972650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.992373 (E_RNA)
where:
Base-Base interactions energy: -188.122
where: short stacking energy: -74.036
Base-Backbone interact. energy: -0.632
local terms energy: -68.238858
where:
bonds (distance) C4'-P energy: -20.874
bonds (distance) P-C4' energy: -17.337
flat angles C4'-P-C4' energy: -11.366
flat angles P-C4'-P energy: -4.000
tors. eta vs tors. theta energy: -14.662
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 251
Temperature: 1.221429
Total energy: -296.246141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.246141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.449069 (E_RNA)
where:
Base-Base interactions energy: -216.163
where: short stacking energy: -85.625
Base-Backbone interact. energy: 0.647
local terms energy: -80.933183
where:
bonds (distance) C4'-P energy: -16.276
bonds (distance) P-C4' energy: -16.282
flat angles C4'-P-C4' energy: -17.827
flat angles P-C4'-P energy: -10.234
tors. eta vs tors. theta energy: -20.314
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: 6
=====================================
Write number: 251
Temperature: 1.285714
Total energy: -232.429246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.429246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.656345 (E_RNA)
where:
Base-Base interactions energy: -164.225
where: short stacking energy: -60.860
Base-Backbone interact. energy: 2.771
local terms energy: -71.202272
where:
bonds (distance) C4'-P energy: -13.919
bonds (distance) P-C4' energy: -18.537
flat angles C4'-P-C4' energy: -16.363
flat angles P-C4'-P energy: -12.716
tors. eta vs tors. theta energy: -9.668
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -273.054992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.054992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.249387 (E_RNA)
where:
Base-Base interactions energy: -195.547
where: short stacking energy: -77.355
Base-Backbone interact. energy: -0.039
local terms energy: -77.663797
where:
bonds (distance) C4'-P energy: -14.328
bonds (distance) P-C4' energy: -12.078
flat angles C4'-P-C4' energy: -19.218
flat angles P-C4'-P energy: -13.077
tors. eta vs tors. theta energy: -18.963
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: 1, replica: 2
=====================================
Write number: 252
Temperature: 0.900000
Total energy: -333.172806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.172806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.223587 (E_RNA)
where:
Base-Base interactions energy: -235.579
where: short stacking energy: -91.008
Base-Backbone interact. energy: -0.211
local terms energy: -97.434320
where:
bonds (distance) C4'-P energy: -17.724
bonds (distance) P-C4' energy: -21.788
flat angles C4'-P-C4' energy: -21.552
flat angles P-C4'-P energy: -14.303
tors. eta vs tors. theta energy: -22.067
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: 3
=====================================
Write number: 252
Temperature: 0.964286
Total energy: -344.252187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.252187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.625459 (E_RNA)
where:
Base-Base interactions energy: -253.324
where: short stacking energy: -100.173
Base-Backbone interact. energy: -0.559
local terms energy: -90.742243
where:
bonds (distance) C4'-P energy: -14.093
bonds (distance) P-C4' energy: -17.709
flat angles C4'-P-C4' energy: -23.922
flat angles P-C4'-P energy: -12.322
tors. eta vs tors. theta energy: -22.695
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: 3, replica: 4
=====================================
Write number: 252
Temperature: 1.028571
Total energy: -310.946988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.946988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.024735 (E_RNA)
where:
Base-Base interactions energy: -222.899
where: short stacking energy: -84.240
Base-Backbone interact. energy: -0.285
local terms energy: -87.841156
where:
bonds (distance) C4'-P energy: -16.428
bonds (distance) P-C4' energy: -20.328
flat angles C4'-P-C4' energy: -17.910
flat angles P-C4'-P energy: -11.472
tors. eta vs tors. theta energy: -21.703
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 252
Temperature: 1.092857
Total energy: -303.659467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.659467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.787818 (E_RNA)
where:
Base-Base interactions energy: -217.384
where: short stacking energy: -83.402
Base-Backbone interact. energy: -0.124
local terms energy: -86.280102
where:
bonds (distance) C4'-P energy: -17.295
bonds (distance) P-C4' energy: -13.962
flat angles C4'-P-C4' energy: -18.206
flat angles P-C4'-P energy: -14.005
tors. eta vs tors. theta energy: -22.812
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 252
Temperature: 1.157143
Total energy: -297.089477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.089477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.123911 (E_RNA)
where:
Base-Base interactions energy: -218.732
where: short stacking energy: -82.963
Base-Backbone interact. energy: -1.409
local terms energy: -76.983399
where:
bonds (distance) C4'-P energy: -8.010
bonds (distance) P-C4' energy: -17.628
flat angles C4'-P-C4' energy: -19.621
flat angles P-C4'-P energy: -12.397
tors. eta vs tors. theta energy: -19.328
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 252
Temperature: 1.221429
Total energy: -252.828784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.828784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.025696 (E_RNA)
where:
Base-Base interactions energy: -179.735
where: short stacking energy: -76.837
Base-Backbone interact. energy: -0.037
local terms energy: -73.254010
where:
bonds (distance) C4'-P energy: -16.060
bonds (distance) P-C4' energy: -11.379
flat angles C4'-P-C4' energy: -14.503
flat angles P-C4'-P energy: -13.119
tors. eta vs tors. theta energy: -18.193
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: 1
=====================================
Write number: 252
Temperature: 1.285714
Total energy: -268.980910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.980910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.530503 (E_RNA)
where:
Base-Base interactions energy: -192.152
where: short stacking energy: -77.966
Base-Backbone interact. energy: -0.869
local terms energy: -76.509126
where:
bonds (distance) C4'-P energy: -15.256
bonds (distance) P-C4' energy: -15.813
flat angles C4'-P-C4' energy: -17.297
flat angles P-C4'-P energy: -11.700
tors. eta vs tors. theta energy: -16.443
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 252
Temperature: 1.350000
Total energy: -227.802311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.802311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.832257 (E_RNA)
where:
Base-Base interactions energy: -171.259
where: short stacking energy: -64.900
Base-Backbone interact. energy: 2.854
local terms energy: -60.426897
where:
bonds (distance) C4'-P energy: -12.988
bonds (distance) P-C4' energy: -13.694
flat angles C4'-P-C4' energy: -17.912
flat angles P-C4'-P energy: -10.747
tors. eta vs tors. theta energy: -5.085
Dist. restrs. and SS energy: 1.030 (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: 253
Temperature: 0.900000
Total energy: -331.377634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.377634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.493427 (E_RNA)
where:
Base-Base interactions energy: -237.472
where: short stacking energy: -98.598
Base-Backbone interact. energy: -0.284
local terms energy: -93.737026
where:
bonds (distance) C4'-P energy: -18.335
bonds (distance) P-C4' energy: -20.855
flat angles C4'-P-C4' energy: -14.888
flat angles P-C4'-P energy: -16.557
tors. eta vs tors. theta energy: -23.102
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 253
Temperature: 0.964286
Total energy: -339.564862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.564862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.570537 (E_RNA)
where:
Base-Base interactions energy: -244.129
where: short stacking energy: -96.172
Base-Backbone interact. energy: -1.005
local terms energy: -94.436421
where:
bonds (distance) C4'-P energy: -18.325
bonds (distance) P-C4' energy: -19.067
flat angles C4'-P-C4' energy: -18.562
flat angles P-C4'-P energy: -13.569
tors. eta vs tors. theta energy: -24.915
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: 253
Temperature: 1.028571
Total energy: -314.630392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.630392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.802904 (E_RNA)
where:
Base-Base interactions energy: -215.938
where: short stacking energy: -85.146
Base-Backbone interact. energy: -0.791
local terms energy: -98.073771
where:
bonds (distance) C4'-P energy: -20.125
bonds (distance) P-C4' energy: -20.125
flat angles C4'-P-C4' energy: -18.585
flat angles P-C4'-P energy: -15.055
tors. eta vs tors. theta energy: -24.183
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 253
Temperature: 1.092857
Total energy: -307.954050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.954050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.219824 (E_RNA)
where:
Base-Base interactions energy: -222.278
where: short stacking energy: -96.179
Base-Backbone interact. energy: -0.756
local terms energy: -85.185825
where:
bonds (distance) C4'-P energy: -12.873
bonds (distance) P-C4' energy: -18.176
flat angles C4'-P-C4' energy: -19.670
flat angles P-C4'-P energy: -9.955
tors. eta vs tors. theta energy: -24.512
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 253
Temperature: 1.157143
Total energy: -300.563380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.563380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.953168 (E_RNA)
where:
Base-Base interactions energy: -216.767
where: short stacking energy: -75.162
Base-Backbone interact. energy: -0.333
local terms energy: -83.853003
where:
bonds (distance) C4'-P energy: -17.198
bonds (distance) P-C4' energy: -16.329
flat angles C4'-P-C4' energy: -14.844
flat angles P-C4'-P energy: -12.709
tors. eta vs tors. theta energy: -22.773
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: 6, replica: 1
=====================================
Write number: 253
Temperature: 1.221429
Total energy: -275.654245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.654245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.012797 (E_RNA)
where:
Base-Base interactions energy: -197.008
where: short stacking energy: -70.015
Base-Backbone interact. energy: -0.315
local terms energy: -78.689219
where:
bonds (distance) C4'-P energy: -17.433
bonds (distance) P-C4' energy: -15.804
flat angles C4'-P-C4' energy: -18.104
flat angles P-C4'-P energy: -11.061
tors. eta vs tors. theta energy: -16.287
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: 7, replica: 5
=====================================
Write number: 253
Temperature: 1.285714
Total energy: -254.126458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.126458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.252573 (E_RNA)
where:
Base-Base interactions energy: -181.980
where: short stacking energy: -73.742
Base-Backbone interact. energy: -0.157
local terms energy: -72.115731
where:
bonds (distance) C4'-P energy: -14.012
bonds (distance) P-C4' energy: -13.381
flat angles C4'-P-C4' energy: -18.654
flat angles P-C4'-P energy: -7.950
tors. eta vs tors. theta energy: -18.120
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: 6
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -227.009630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.009630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.160835 (E_RNA)
where:
Base-Base interactions energy: -167.514
where: short stacking energy: -60.638
Base-Backbone interact. energy: 2.229
local terms energy: -61.876345
where:
bonds (distance) C4'-P energy: -12.944
bonds (distance) P-C4' energy: -13.703
flat angles C4'-P-C4' energy: -14.348
flat angles P-C4'-P energy: -14.864
tors. eta vs tors. theta energy: -6.017
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: 2
=====================================
Write number: 254
Temperature: 0.900000
Total energy: -339.590812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.590812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.597256 (E_RNA)
where:
Base-Base interactions energy: -251.051
where: short stacking energy: -93.090
Base-Backbone interact. energy: -0.162
local terms energy: -88.384285
where:
bonds (distance) C4'-P energy: -15.122
bonds (distance) P-C4' energy: -16.032
flat angles C4'-P-C4' energy: -14.985
flat angles P-C4'-P energy: -17.447
tors. eta vs tors. theta energy: -24.798
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: 3
=====================================
Write number: 254
Temperature: 0.964286
Total energy: -332.204040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.204040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.284093 (E_RNA)
where:
Base-Base interactions energy: -232.153
where: short stacking energy: -99.459
Base-Backbone interact. energy: -0.287
local terms energy: -99.844366
where:
bonds (distance) C4'-P energy: -16.495
bonds (distance) P-C4' energy: -19.151
flat angles C4'-P-C4' energy: -20.024
flat angles P-C4'-P energy: -19.242
tors. eta vs tors. theta energy: -24.932
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 254
Temperature: 1.028571
Total energy: -311.176297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.176297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.351707 (E_RNA)
where:
Base-Base interactions energy: -226.988
where: short stacking energy: -84.969
Base-Backbone interact. energy: -0.136
local terms energy: -84.227232
where:
bonds (distance) C4'-P energy: -12.158
bonds (distance) P-C4' energy: -16.667
flat angles C4'-P-C4' energy: -18.452
flat angles P-C4'-P energy: -12.633
tors. eta vs tors. theta energy: -24.317
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 254
Temperature: 1.092857
Total energy: -305.224078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.224078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.543930 (E_RNA)
where:
Base-Base interactions energy: -208.677
where: short stacking energy: -87.164
Base-Backbone interact. energy: -0.630
local terms energy: -96.237291
where:
bonds (distance) C4'-P energy: -21.177
bonds (distance) P-C4' energy: -17.824
flat angles C4'-P-C4' energy: -21.541
flat angles P-C4'-P energy: -13.601
tors. eta vs tors. theta energy: -22.095
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 254
Temperature: 1.157143
Total energy: -293.647834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.647834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.841316 (E_RNA)
where:
Base-Base interactions energy: -202.145
where: short stacking energy: -75.459
Base-Backbone interact. energy: -0.421
local terms energy: -91.274874
where:
bonds (distance) C4'-P energy: -18.494
bonds (distance) P-C4' energy: -19.677
flat angles C4'-P-C4' energy: -17.635
flat angles P-C4'-P energy: -15.636
tors. eta vs tors. theta energy: -19.834
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: 8
=====================================
Write number: 254
Temperature: 1.221429
Total energy: -285.741394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.741394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.786697 (E_RNA)
where:
Base-Base interactions energy: -208.901
where: short stacking energy: -74.427
Base-Backbone interact. energy: -0.443
local terms energy: -76.442547
where:
bonds (distance) C4'-P energy: -9.733
bonds (distance) P-C4' energy: -18.942
flat angles C4'-P-C4' energy: -14.147
flat angles P-C4'-P energy: -13.813
tors. eta vs tors. theta energy: -19.808
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: 5
=====================================
Write number: 254
Temperature: 1.285714
Total energy: -257.113785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.113785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.219861 (E_RNA)
where:
Base-Base interactions energy: -180.568
where: short stacking energy: -70.132
Base-Backbone interact. energy: -0.956
local terms energy: -75.696457
where:
bonds (distance) C4'-P energy: -15.956
bonds (distance) P-C4' energy: -17.363
flat angles C4'-P-C4' energy: -17.694
flat angles P-C4'-P energy: -9.448
tors. eta vs tors. theta energy: -15.236
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: 254
Temperature: 1.350000
Total energy: -209.922322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.922322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.516072 (E_RNA)
where:
Base-Base interactions energy: -151.220
where: short stacking energy: -52.904
Base-Backbone interact. energy: 4.368
local terms energy: -63.664704
where:
bonds (distance) C4'-P energy: -20.113
bonds (distance) P-C4' energy: -16.540
flat angles C4'-P-C4' energy: -11.944
flat angles P-C4'-P energy: -7.596
tors. eta vs tors. theta energy: -7.471
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 255
Temperature: 0.900000
Total energy: -335.640410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.640410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.670135 (E_RNA)
where:
Base-Base interactions energy: -237.823
where: short stacking energy: -96.231
Base-Backbone interact. energy: -0.082
local terms energy: -97.764625
where:
bonds (distance) C4'-P energy: -20.419
bonds (distance) P-C4' energy: -20.587
flat angles C4'-P-C4' energy: -18.639
flat angles P-C4'-P energy: -15.491
tors. eta vs tors. theta energy: -22.629
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: 4
=====================================
Write number: 255
Temperature: 0.964286
Total energy: -318.305786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.305786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.394710 (E_RNA)
where:
Base-Base interactions energy: -220.829
where: short stacking energy: -89.459
Base-Backbone interact. energy: -0.505
local terms energy: -97.060432
where:
bonds (distance) C4'-P energy: -16.746
bonds (distance) P-C4' energy: -16.701
flat angles C4'-P-C4' energy: -22.724
flat angles P-C4'-P energy: -15.735
tors. eta vs tors. theta energy: -25.155
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 255
Temperature: 1.028571
Total energy: -314.715630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.715630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.919292 (E_RNA)
where:
Base-Base interactions energy: -228.696
where: short stacking energy: -84.708
Base-Backbone interact. energy: 1.955
local terms energy: -88.178563
where:
bonds (distance) C4'-P energy: -19.579
bonds (distance) P-C4' energy: -17.644
flat angles C4'-P-C4' energy: -17.201
flat angles P-C4'-P energy: -14.557
tors. eta vs tors. theta energy: -19.197
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: 7
=====================================
Write number: 255
Temperature: 1.092857
Total energy: -313.033765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.033765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.033765 (E_RNA)
where:
Base-Base interactions energy: -225.383
where: short stacking energy: -76.795
Base-Backbone interact. energy: 0.665
local terms energy: -88.316576
where:
bonds (distance) C4'-P energy: -17.972
bonds (distance) P-C4' energy: -19.450
flat angles C4'-P-C4' energy: -21.442
flat angles P-C4'-P energy: -10.906
tors. eta vs tors. theta energy: -18.547
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: 255
Temperature: 1.157143
Total energy: -297.572023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.572023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.623509 (E_RNA)
where:
Base-Base interactions energy: -209.115
where: short stacking energy: -83.005
Base-Backbone interact. energy: -0.176
local terms energy: -88.332872
where:
bonds (distance) C4'-P energy: -16.663
bonds (distance) P-C4' energy: -19.342
flat angles C4'-P-C4' energy: -17.401
flat angles P-C4'-P energy: -13.968
tors. eta vs tors. theta energy: -20.958
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 255
Temperature: 1.221429
Total energy: -284.981428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.981428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.214257 (E_RNA)
where:
Base-Base interactions energy: -205.332
where: short stacking energy: -78.460
Base-Backbone interact. energy: 0.717
local terms energy: -80.599205
where:
bonds (distance) C4'-P energy: -15.751
bonds (distance) P-C4' energy: -14.514
flat angles C4'-P-C4' energy: -18.967
flat angles P-C4'-P energy: -10.475
tors. eta vs tors. theta energy: -20.893
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: 5
=====================================
Write number: 255
Temperature: 1.285714
Total energy: -238.433495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.433495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.722953 (E_RNA)
where:
Base-Base interactions energy: -164.693
where: short stacking energy: -69.465
Base-Backbone interact. energy: -0.206
local terms energy: -73.823872
where:
bonds (distance) C4'-P energy: -14.161
bonds (distance) P-C4' energy: -14.330
flat angles C4'-P-C4' energy: -18.791
flat angles P-C4'-P energy: -8.167
tors. eta vs tors. theta energy: -18.376
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: 6
=====================================
Write number: 255
Temperature: 1.350000
Total energy: -223.892463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.892463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.299972 (E_RNA)
where:
Base-Base interactions energy: -161.008
where: short stacking energy: -65.430
Base-Backbone interact. energy: 0.980
local terms energy: -64.272070
where:
bonds (distance) C4'-P energy: -13.656
bonds (distance) P-C4' energy: -17.947
flat angles C4'-P-C4' energy: -15.484
flat angles P-C4'-P energy: -7.216
tors. eta vs tors. theta energy: -9.969
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 256
Temperature: 0.900000
Total energy: -337.250831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.250831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.308879 (E_RNA)
where:
Base-Base interactions energy: -235.047
where: short stacking energy: -91.227
Base-Backbone interact. energy: -0.111
local terms energy: -102.150489
where:
bonds (distance) C4'-P energy: -19.910
bonds (distance) P-C4' energy: -19.989
flat angles C4'-P-C4' energy: -22.776
flat angles P-C4'-P energy: -16.087
tors. eta vs tors. theta energy: -23.388
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 256
Temperature: 0.964286
Total energy: -330.489995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.489995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.693559 (E_RNA)
where:
Base-Base interactions energy: -232.129
where: short stacking energy: -93.920
Base-Backbone interact. energy: -0.458
local terms energy: -98.106760
where:
bonds (distance) C4'-P energy: -17.330
bonds (distance) P-C4' energy: -18.635
flat angles C4'-P-C4' energy: -21.239
flat angles P-C4'-P energy: -15.347
tors. eta vs tors. theta energy: -25.556
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: 3, replica: 3
=====================================
Write number: 256
Temperature: 1.028571
Total energy: -318.713844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.713844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.736898 (E_RNA)
where:
Base-Base interactions energy: -228.647
where: short stacking energy: -87.896
Base-Backbone interact. energy: -0.861
local terms energy: -89.228308
where:
bonds (distance) C4'-P energy: -15.706
bonds (distance) P-C4' energy: -21.131
flat angles C4'-P-C4' energy: -16.160
flat angles P-C4'-P energy: -13.080
tors. eta vs tors. theta energy: -23.152
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: 7
=====================================
Write number: 256
Temperature: 1.092857
Total energy: -293.126837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.126837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.358615 (E_RNA)
where:
Base-Base interactions energy: -213.527
where: short stacking energy: -84.062
Base-Backbone interact. energy: -0.433
local terms energy: -79.398202
where:
bonds (distance) C4'-P energy: -10.400
bonds (distance) P-C4' energy: -18.415
flat angles C4'-P-C4' energy: -17.789
flat angles P-C4'-P energy: -14.439
tors. eta vs tors. theta energy: -18.355
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: 1
=====================================
Write number: 256
Temperature: 1.157143
Total energy: -296.646694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.646694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.812759 (E_RNA)
where:
Base-Base interactions energy: -215.137
where: short stacking energy: -84.401
Base-Backbone interact. energy: 1.155
local terms energy: -82.831158
where:
bonds (distance) C4'-P energy: -13.589
bonds (distance) P-C4' energy: -16.675
flat angles C4'-P-C4' energy: -15.814
flat angles P-C4'-P energy: -15.852
tors. eta vs tors. theta energy: -20.901
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: 8
=====================================
Write number: 256
Temperature: 1.221429
Total energy: -267.224322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.224322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.341291 (E_RNA)
where:
Base-Base interactions energy: -199.772
where: short stacking energy: -69.086
Base-Backbone interact. energy: -0.505
local terms energy: -67.064116
where:
bonds (distance) C4'-P energy: -9.433
bonds (distance) P-C4' energy: -16.693
flat angles C4'-P-C4' energy: -19.438
flat angles P-C4'-P energy: -8.532
tors. eta vs tors. theta energy: -12.969
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: 5
=====================================
Write number: 256
Temperature: 1.285714
Total energy: -239.754828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.754828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.839490 (E_RNA)
where:
Base-Base interactions energy: -176.694
where: short stacking energy: -65.777
Base-Backbone interact. energy: -0.327
local terms energy: -62.817738
where:
bonds (distance) C4'-P energy: -9.079
bonds (distance) P-C4' energy: -18.909
flat angles C4'-P-C4' energy: -8.982
flat angles P-C4'-P energy: -8.825
tors. eta vs tors. theta energy: -17.023
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -197.144994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.144994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.217664 (E_RNA)
where:
Base-Base interactions energy: -138.843
where: short stacking energy: -55.098
Base-Backbone interact. energy: -0.220
local terms energy: -60.153877
where:
bonds (distance) C4'-P energy: -19.435
bonds (distance) P-C4' energy: -14.872
flat angles C4'-P-C4' energy: -12.452
flat angles P-C4'-P energy: -9.810
tors. eta vs tors. theta energy: -3.585
Dist. restrs. and SS energy: 2.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 257
Temperature: 0.900000
Total energy: -332.564067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.564067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.588665 (E_RNA)
where:
Base-Base interactions energy: -235.286
where: short stacking energy: -97.192
Base-Backbone interact. energy: -0.278
local terms energy: -97.025026
where:
bonds (distance) C4'-P energy: -17.315
bonds (distance) P-C4' energy: -19.214
flat angles C4'-P-C4' energy: -21.528
flat angles P-C4'-P energy: -16.372
tors. eta vs tors. theta energy: -22.596
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: 3
=====================================
Write number: 257
Temperature: 0.964286
Total energy: -338.091208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.091208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.148566 (E_RNA)
where:
Base-Base interactions energy: -240.396
where: short stacking energy: -95.146
Base-Backbone interact. energy: -0.225
local terms energy: -97.527118
where:
bonds (distance) C4'-P energy: -21.140
bonds (distance) P-C4' energy: -21.423
flat angles C4'-P-C4' energy: -20.579
flat angles P-C4'-P energy: -11.362
tors. eta vs tors. theta energy: -23.023
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: 4
=====================================
Write number: 257
Temperature: 1.028571
Total energy: -327.442959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.442959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.513743 (E_RNA)
where:
Base-Base interactions energy: -229.351
where: short stacking energy: -98.375
Base-Backbone interact. energy: -0.893
local terms energy: -97.269529
where:
bonds (distance) C4'-P energy: -17.732
bonds (distance) P-C4' energy: -19.658
flat angles C4'-P-C4' energy: -20.694
flat angles P-C4'-P energy: -12.040
tors. eta vs tors. theta energy: -27.146
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 257
Temperature: 1.092857
Total energy: -302.343620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.343620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.776678 (E_RNA)
where:
Base-Base interactions energy: -215.951
where: short stacking energy: -82.071
Base-Backbone interact. energy: -0.037
local terms energy: -86.788783
where:
bonds (distance) C4'-P energy: -18.469
bonds (distance) P-C4' energy: -18.652
flat angles C4'-P-C4' energy: -20.475
flat angles P-C4'-P energy: -10.774
tors. eta vs tors. theta energy: -18.419
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: 5, replica: 7
=====================================
Write number: 257
Temperature: 1.157143
Total energy: -304.215703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.215703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.472204 (E_RNA)
where:
Base-Base interactions energy: -216.924
where: short stacking energy: -82.958
Base-Backbone interact. energy: -0.300
local terms energy: -87.248136
where:
bonds (distance) C4'-P energy: -14.858
bonds (distance) P-C4' energy: -19.924
flat angles C4'-P-C4' energy: -16.188
flat angles P-C4'-P energy: -15.100
tors. eta vs tors. theta energy: -21.178
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: 8
=====================================
Write number: 257
Temperature: 1.221429
Total energy: -277.321452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.321452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.656128 (E_RNA)
where:
Base-Base interactions energy: -198.125
where: short stacking energy: -73.432
Base-Backbone interact. energy: -0.713
local terms energy: -78.817874
where:
bonds (distance) C4'-P energy: -15.219
bonds (distance) P-C4' energy: -19.695
flat angles C4'-P-C4' energy: -18.030
flat angles P-C4'-P energy: -7.576
tors. eta vs tors. theta energy: -18.298
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: 5
=====================================
Write number: 257
Temperature: 1.285714
Total energy: -248.462085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.462085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.543264 (E_RNA)
where:
Base-Base interactions energy: -173.713
where: short stacking energy: -65.219
Base-Backbone interact. energy: 0.096
local terms energy: -74.926460
where:
bonds (distance) C4'-P energy: -16.695
bonds (distance) P-C4' energy: -20.532
flat angles C4'-P-C4' energy: -14.463
flat angles P-C4'-P energy: -10.439
tors. eta vs tors. theta energy: -12.798
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: 6
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -221.059267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.059267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.391517 (E_RNA)
where:
Base-Base interactions energy: -157.753
where: short stacking energy: -59.894
Base-Backbone interact. energy: -0.433
local terms energy: -63.205965
where:
bonds (distance) C4'-P energy: -15.485
bonds (distance) P-C4' energy: -18.866
flat angles C4'-P-C4' energy: -13.780
flat angles P-C4'-P energy: -7.504
tors. eta vs tors. theta energy: -7.571
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: 1, replica: 3
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -337.213445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.213445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.257311 (E_RNA)
where:
Base-Base interactions energy: -238.952
where: short stacking energy: -95.236
Base-Backbone interact. energy: -0.290
local terms energy: -98.014872
where:
bonds (distance) C4'-P energy: -16.689
bonds (distance) P-C4' energy: -22.839
flat angles C4'-P-C4' energy: -21.050
flat angles P-C4'-P energy: -11.886
tors. eta vs tors. theta energy: -25.551
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: 2
=====================================
Write number: 258
Temperature: 0.964286
Total energy: -323.075121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.075121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.112692 (E_RNA)
where:
Base-Base interactions energy: -225.221
where: short stacking energy: -87.325
Base-Backbone interact. energy: -0.319
local terms energy: -97.573181
where:
bonds (distance) C4'-P energy: -22.150
bonds (distance) P-C4' energy: -20.133
flat angles C4'-P-C4' energy: -15.793
flat angles P-C4'-P energy: -18.542
tors. eta vs tors. theta energy: -20.956
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: 4
=====================================
Write number: 258
Temperature: 1.028571
Total energy: -323.200279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.200279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.483086 (E_RNA)
where:
Base-Base interactions energy: -223.568
where: short stacking energy: -93.403
Base-Backbone interact. energy: -0.298
local terms energy: -99.617513
where:
bonds (distance) C4'-P energy: -21.301
bonds (distance) P-C4' energy: -18.171
flat angles C4'-P-C4' energy: -22.152
flat angles P-C4'-P energy: -13.303
tors. eta vs tors. theta energy: -24.691
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: 1
=====================================
Write number: 258
Temperature: 1.092857
Total energy: -310.044631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.044631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.138790 (E_RNA)
where:
Base-Base interactions energy: -223.717
where: short stacking energy: -89.102
Base-Backbone interact. energy: -0.499
local terms energy: -85.922498
where:
bonds (distance) C4'-P energy: -15.568
bonds (distance) P-C4' energy: -17.922
flat angles C4'-P-C4' energy: -22.071
flat angles P-C4'-P energy: -11.206
tors. eta vs tors. theta energy: -19.156
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: 7
=====================================
Write number: 258
Temperature: 1.157143
Total energy: -307.732246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.732246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.059419 (E_RNA)
where:
Base-Base interactions energy: -212.153
where: short stacking energy: -86.375
Base-Backbone interact. energy: -0.822
local terms energy: -95.083478
where:
bonds (distance) C4'-P energy: -17.526
bonds (distance) P-C4' energy: -22.028
flat angles C4'-P-C4' energy: -20.310
flat angles P-C4'-P energy: -12.718
tors. eta vs tors. theta energy: -22.502
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: 8
=====================================
Write number: 258
Temperature: 1.221429
Total energy: -286.950644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.950644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.336995 (E_RNA)
where:
Base-Base interactions energy: -212.720
where: short stacking energy: -85.530
Base-Backbone interact. energy: -0.546
local terms energy: -74.070956
where:
bonds (distance) C4'-P energy: -12.010
bonds (distance) P-C4' energy: -12.449
flat angles C4'-P-C4' energy: -21.682
flat angles P-C4'-P energy: -7.935
tors. eta vs tors. theta energy: -19.996
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: 6
=====================================
Write number: 258
Temperature: 1.285714
Total energy: -221.349074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.349074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.923995 (E_RNA)
where:
Base-Base interactions energy: -149.921
where: short stacking energy: -58.565
Base-Backbone interact. energy: -0.727
local terms energy: -71.276041
where:
bonds (distance) C4'-P energy: -15.170
bonds (distance) P-C4' energy: -20.660
flat angles C4'-P-C4' energy: -17.983
flat angles P-C4'-P energy: -13.948
tors. eta vs tors. theta energy: -3.515
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -232.200388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.200388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.373515 (E_RNA)
where:
Base-Base interactions energy: -156.442
where: short stacking energy: -65.163
Base-Backbone interact. energy: -0.405
local terms energy: -75.526359
where:
bonds (distance) C4'-P energy: -19.255
bonds (distance) P-C4' energy: -12.305
flat angles C4'-P-C4' energy: -13.875
flat angles P-C4'-P energy: -13.246
tors. eta vs tors. theta energy: -16.844
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: 259
Temperature: 0.900000
Total energy: -330.316862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.316862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.607167 (E_RNA)
where:
Base-Base interactions energy: -232.637
where: short stacking energy: -97.549
Base-Backbone interact. energy: -0.700
local terms energy: -97.270963
where:
bonds (distance) C4'-P energy: -16.334
bonds (distance) P-C4' energy: -20.852
flat angles C4'-P-C4' energy: -16.155
flat angles P-C4'-P energy: -17.467
tors. eta vs tors. theta energy: -26.463
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 259
Temperature: 0.964286
Total energy: -326.698381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.698381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.792303 (E_RNA)
where:
Base-Base interactions energy: -228.811
where: short stacking energy: -92.140
Base-Backbone interact. energy: -0.635
local terms energy: -97.345980
where:
bonds (distance) C4'-P energy: -16.283
bonds (distance) P-C4' energy: -23.631
flat angles C4'-P-C4' energy: -20.859
flat angles P-C4'-P energy: -15.085
tors. eta vs tors. theta energy: -21.489
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 259
Temperature: 1.028571
Total energy: -318.661395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.661395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.799106 (E_RNA)
where:
Base-Base interactions energy: -223.985
where: short stacking energy: -95.636
Base-Backbone interact. energy: -0.305
local terms energy: -94.509067
where:
bonds (distance) C4'-P energy: -12.846
bonds (distance) P-C4' energy: -22.189
flat angles C4'-P-C4' energy: -24.143
flat angles P-C4'-P energy: -11.165
tors. eta vs tors. theta energy: -24.167
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: 7
=====================================
Write number: 259
Temperature: 1.092857
Total energy: -311.752695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.752695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.851749 (E_RNA)
where:
Base-Base interactions energy: -216.624
where: short stacking energy: -84.188
Base-Backbone interact. energy: -0.568
local terms energy: -94.659300
where:
bonds (distance) C4'-P energy: -15.567
bonds (distance) P-C4' energy: -18.580
flat angles C4'-P-C4' energy: -21.374
flat angles P-C4'-P energy: -13.966
tors. eta vs tors. theta energy: -25.172
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: 1
=====================================
Write number: 259
Temperature: 1.157143
Total energy: -290.742323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.742323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.063317 (E_RNA)
where:
Base-Base interactions energy: -207.352
where: short stacking energy: -75.028
Base-Backbone interact. energy: -1.323
local terms energy: -82.389086
where:
bonds (distance) C4'-P energy: -17.178
bonds (distance) P-C4' energy: -20.097
flat angles C4'-P-C4' energy: -17.665
flat angles P-C4'-P energy: -11.392
tors. eta vs tors. theta energy: -16.057
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: 6, replica: 8
=====================================
Write number: 259
Temperature: 1.221429
Total energy: -297.431925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.431925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.501977 (E_RNA)
where:
Base-Base interactions energy: -217.372
where: short stacking energy: -80.730
Base-Backbone interact. energy: -0.649
local terms energy: -79.480132
where:
bonds (distance) C4'-P energy: -18.283
bonds (distance) P-C4' energy: -14.529
flat angles C4'-P-C4' energy: -17.007
flat angles P-C4'-P energy: -12.006
tors. eta vs tors. theta energy: -17.655
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: 6
=====================================
Write number: 259
Temperature: 1.285714
Total energy: -224.525786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.525786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.478875 (E_RNA)
where:
Base-Base interactions energy: -166.071
where: short stacking energy: -67.302
Base-Backbone interact. energy: 0.051
local terms energy: -62.458026
where:
bonds (distance) C4'-P energy: -13.018
bonds (distance) P-C4' energy: -15.206
flat angles C4'-P-C4' energy: -14.266
flat angles P-C4'-P energy: -11.259
tors. eta vs tors. theta energy: -8.709
Dist. restrs. and SS energy: 3.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 259
Temperature: 1.350000
Total energy: -249.193838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.193838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.441422 (E_RNA)
where:
Base-Base interactions energy: -175.950
where: short stacking energy: -63.122
Base-Backbone interact. energy: -0.371
local terms energy: -73.119618
where:
bonds (distance) C4'-P energy: -13.237
bonds (distance) P-C4' energy: -20.505
flat angles C4'-P-C4' energy: -16.710
flat angles P-C4'-P energy: -8.471
tors. eta vs tors. theta energy: -14.196
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: 1, replica: 3
=====================================
Write number: 260
Temperature: 0.900000
Total energy: -331.975917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.975917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.179776 (E_RNA)
where:
Base-Base interactions energy: -239.843
where: short stacking energy: -95.026
Base-Backbone interact. energy: -0.312
local terms energy: -92.025405
where:
bonds (distance) C4'-P energy: -16.626
bonds (distance) P-C4' energy: -17.340
flat angles C4'-P-C4' energy: -17.921
flat angles P-C4'-P energy: -16.093
tors. eta vs tors. theta energy: -24.047
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 260
Temperature: 0.964286
Total energy: -332.901109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.901109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.155279 (E_RNA)
where:
Base-Base interactions energy: -243.668
where: short stacking energy: -91.550
Base-Backbone interact. energy: -0.682
local terms energy: -88.804952
where:
bonds (distance) C4'-P energy: -18.904
bonds (distance) P-C4' energy: -19.114
flat angles C4'-P-C4' energy: -19.543
flat angles P-C4'-P energy: -10.373
tors. eta vs tors. theta energy: -20.871
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 260
Temperature: 1.028571
Total energy: -312.467102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.467102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.530582 (E_RNA)
where:
Base-Base interactions energy: -218.179
where: short stacking energy: -89.845
Base-Backbone interact. energy: -0.595
local terms energy: -93.756175
where:
bonds (distance) C4'-P energy: -17.286
bonds (distance) P-C4' energy: -19.396
flat angles C4'-P-C4' energy: -22.719
flat angles P-C4'-P energy: -11.997
tors. eta vs tors. theta energy: -22.358
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: 260
Temperature: 1.092857
Total energy: -319.776922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.776922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.885898 (E_RNA)
where:
Base-Base interactions energy: -232.928
where: short stacking energy: -96.375
Base-Backbone interact. energy: -0.483
local terms energy: -86.474673
where:
bonds (distance) C4'-P energy: -14.347
bonds (distance) P-C4' energy: -14.029
flat angles C4'-P-C4' energy: -21.956
flat angles P-C4'-P energy: -12.533
tors. eta vs tors. theta energy: -23.610
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: 8
=====================================
Write number: 260
Temperature: 1.157143
Total energy: -301.918291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.918291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.139600 (E_RNA)
where:
Base-Base interactions energy: -216.005
where: short stacking energy: -79.195
Base-Backbone interact. energy: -0.963
local terms energy: -85.172153
where:
bonds (distance) C4'-P energy: -18.478
bonds (distance) P-C4' energy: -16.858
flat angles C4'-P-C4' energy: -18.572
flat angles P-C4'-P energy: -8.397
tors. eta vs tors. theta energy: -22.867
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: 1
=====================================
Write number: 260
Temperature: 1.221429
Total energy: -284.901341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.901341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.986450 (E_RNA)
where:
Base-Base interactions energy: -217.679
where: short stacking energy: -77.810
Base-Backbone interact. energy: -0.615
local terms energy: -66.691869
where:
bonds (distance) C4'-P energy: -11.130
bonds (distance) P-C4' energy: -11.710
flat angles C4'-P-C4' energy: -16.405
flat angles P-C4'-P energy: -11.137
tors. eta vs tors. theta energy: -16.310
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: 7, replica: 5
=====================================
Write number: 260
Temperature: 1.285714
Total energy: -244.106519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.106519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.518582 (E_RNA)
where:
Base-Base interactions energy: -176.957
where: short stacking energy: -68.365
Base-Backbone interact. energy: -1.028
local terms energy: -66.533797
where:
bonds (distance) C4'-P energy: -1.227
bonds (distance) P-C4' energy: -17.643
flat angles C4'-P-C4' energy: -18.715
flat angles P-C4'-P energy: -14.315
tors. eta vs tors. theta energy: -14.634
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: 6
=====================================
Write number: 260
Temperature: 1.350000
Total energy: -230.772462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.772462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.807188 (E_RNA)
where:
Base-Base interactions energy: -162.031
where: short stacking energy: -56.830
Base-Backbone interact. energy: -1.294
local terms energy: -67.481727
where:
bonds (distance) C4'-P energy: -13.695
bonds (distance) P-C4' energy: -16.266
flat angles C4'-P-C4' energy: -14.138
flat angles P-C4'-P energy: -11.143
tors. eta vs tors. theta energy: -12.239
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: 1, replica: 3
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -335.453256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.453256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.504114 (E_RNA)
where:
Base-Base interactions energy: -236.070
where: short stacking energy: -95.341
Base-Backbone interact. energy: -0.730
local terms energy: -98.704706
where:
bonds (distance) C4'-P energy: -19.459
bonds (distance) P-C4' energy: -23.516
flat angles C4'-P-C4' energy: -20.109
flat angles P-C4'-P energy: -11.127
tors. eta vs tors. theta energy: -24.494
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: 2
=====================================
Write number: 261
Temperature: 0.964286
Total energy: -337.763168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.763168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.001203 (E_RNA)
where:
Base-Base interactions energy: -237.187
where: short stacking energy: -101.470
Base-Backbone interact. energy: -0.006
local terms energy: -100.807812
where:
bonds (distance) C4'-P energy: -17.654
bonds (distance) P-C4' energy: -21.139
flat angles C4'-P-C4' energy: -22.394
flat angles P-C4'-P energy: -15.895
tors. eta vs tors. theta energy: -23.725
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: 7
=====================================
Write number: 261
Temperature: 1.028571
Total energy: -322.415909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.415909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.479340 (E_RNA)
where:
Base-Base interactions energy: -224.441
where: short stacking energy: -82.461
Base-Backbone interact. energy: -0.502
local terms energy: -97.536281
where:
bonds (distance) C4'-P energy: -19.072
bonds (distance) P-C4' energy: -20.577
flat angles C4'-P-C4' energy: -19.924
flat angles P-C4'-P energy: -13.287
tors. eta vs tors. theta energy: -24.677
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 261
Temperature: 1.092857
Total energy: -310.394484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.394484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.651559 (E_RNA)
where:
Base-Base interactions energy: -221.042
where: short stacking energy: -92.490
Base-Backbone interact. energy: -0.494
local terms energy: -89.115522
where:
bonds (distance) C4'-P energy: -15.861
bonds (distance) P-C4' energy: -21.941
flat angles C4'-P-C4' energy: -16.082
flat angles P-C4'-P energy: -12.749
tors. eta vs tors. theta energy: -22.483
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: 5, replica: 4
=====================================
Write number: 261
Temperature: 1.157143
Total energy: -300.195606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.195606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.277071 (E_RNA)
where:
Base-Base interactions energy: -212.234
where: short stacking energy: -76.315
Base-Backbone interact. energy: -0.613
local terms energy: -87.430675
where:
bonds (distance) C4'-P energy: -16.167
bonds (distance) P-C4' energy: -19.337
flat angles C4'-P-C4' energy: -19.560
flat angles P-C4'-P energy: -14.095
tors. eta vs tors. theta energy: -18.272
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 261
Temperature: 1.221429
Total energy: -272.608952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.608952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.868105 (E_RNA)
where:
Base-Base interactions energy: -206.590
where: short stacking energy: -75.164
Base-Backbone interact. energy: -0.469
local terms energy: -65.808700
where:
bonds (distance) C4'-P energy: -12.267
bonds (distance) P-C4' energy: -15.929
flat angles C4'-P-C4' energy: -13.074
flat angles P-C4'-P energy: -8.624
tors. eta vs tors. theta energy: -15.915
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 261
Temperature: 1.285714
Total energy: -267.584823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.584823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.091984 (E_RNA)
where:
Base-Base interactions energy: -189.604
where: short stacking energy: -78.786
Base-Backbone interact. energy: -0.258
local terms energy: -78.229591
where:
bonds (distance) C4'-P energy: -13.833
bonds (distance) P-C4' energy: -15.550
flat angles C4'-P-C4' energy: -18.286
flat angles P-C4'-P energy: -10.255
tors. eta vs tors. theta energy: -20.306
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 261
Temperature: 1.350000
Total energy: -231.057809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.057809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.590932 (E_RNA)
where:
Base-Base interactions energy: -152.207
where: short stacking energy: -50.499
Base-Backbone interact. energy: -0.467
local terms energy: -78.917415
where:
bonds (distance) C4'-P energy: -16.764
bonds (distance) P-C4' energy: -18.071
flat angles C4'-P-C4' energy: -19.962
flat angles P-C4'-P energy: -15.849
tors. eta vs tors. theta energy: -8.271
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -348.312282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.312282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.356151 (E_RNA)
where:
Base-Base interactions energy: -245.218
where: short stacking energy: -102.056
Base-Backbone interact. energy: -0.598
local terms energy: -102.540652
where:
bonds (distance) C4'-P energy: -19.512
bonds (distance) P-C4' energy: -22.032
flat angles C4'-P-C4' energy: -20.842
flat angles P-C4'-P energy: -16.691
tors. eta vs tors. theta energy: -23.464
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: 262
Temperature: 0.964286
Total energy: -345.965455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.965455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.995752 (E_RNA)
where:
Base-Base interactions energy: -247.112
where: short stacking energy: -99.890
Base-Backbone interact. energy: -0.601
local terms energy: -98.282461
where:
bonds (distance) C4'-P energy: -22.215
bonds (distance) P-C4' energy: -20.134
flat angles C4'-P-C4' energy: -19.030
flat angles P-C4'-P energy: -14.323
tors. eta vs tors. theta energy: -22.579
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: 8
=====================================
Write number: 262
Temperature: 1.028571
Total energy: -311.808348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.808348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.936925 (E_RNA)
where:
Base-Base interactions energy: -224.481
where: short stacking energy: -93.756
Base-Backbone interact. energy: -0.252
local terms energy: -87.204540
where:
bonds (distance) C4'-P energy: -11.928
bonds (distance) P-C4' energy: -21.539
flat angles C4'-P-C4' energy: -17.976
flat angles P-C4'-P energy: -11.180
tors. eta vs tors. theta energy: -24.582
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: 262
Temperature: 1.092857
Total energy: -326.479399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.479399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.594218 (E_RNA)
where:
Base-Base interactions energy: -230.103
where: short stacking energy: -89.876
Base-Backbone interact. energy: -1.018
local terms energy: -95.473675
where:
bonds (distance) C4'-P energy: -21.321
bonds (distance) P-C4' energy: -15.175
flat angles C4'-P-C4' energy: -17.747
flat angles P-C4'-P energy: -15.378
tors. eta vs tors. theta energy: -25.852
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 262
Temperature: 1.157143
Total energy: -287.635835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.635835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.701668 (E_RNA)
where:
Base-Base interactions energy: -196.392
where: short stacking energy: -72.798
Base-Backbone interact. energy: -1.287
local terms energy: -90.022980
where:
bonds (distance) C4'-P energy: -20.717
bonds (distance) P-C4' energy: -17.961
flat angles C4'-P-C4' energy: -17.798
flat angles P-C4'-P energy: -15.435
tors. eta vs tors. theta energy: -18.112
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: 1
=====================================
Write number: 262
Temperature: 1.221429
Total energy: -268.840355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.840355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.913282 (E_RNA)
where:
Base-Base interactions energy: -185.745
where: short stacking energy: -64.907
Base-Backbone interact. energy: -0.404
local terms energy: -82.764977
where:
bonds (distance) C4'-P energy: -16.590
bonds (distance) P-C4' energy: -20.313
flat angles C4'-P-C4' energy: -15.624
flat angles P-C4'-P energy: -12.959
tors. eta vs tors. theta energy: -17.280
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 262
Temperature: 1.285714
Total energy: -226.787938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.787938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.166389 (E_RNA)
where:
Base-Base interactions energy: -171.251
where: short stacking energy: -63.576
Base-Backbone interact. energy: -0.232
local terms energy: -61.683973
where:
bonds (distance) C4'-P energy: -17.165
bonds (distance) P-C4' energy: -16.127
flat angles C4'-P-C4' energy: -12.598
flat angles P-C4'-P energy: -7.785
tors. eta vs tors. theta energy: -8.009
Dist. restrs. and SS energy: 6.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 262
Temperature: 1.350000
Total energy: -267.139118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.139118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.429666 (E_RNA)
where:
Base-Base interactions energy: -184.392
where: short stacking energy: -78.996
Base-Backbone interact. energy: -0.268
local terms energy: -82.770247
where:
bonds (distance) C4'-P energy: -17.928
bonds (distance) P-C4' energy: -14.797
flat angles C4'-P-C4' energy: -19.915
flat angles P-C4'-P energy: -11.391
tors. eta vs tors. theta energy: -18.740
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: 2
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -337.946949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.946949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.066565 (E_RNA)
where:
Base-Base interactions energy: -239.060
where: short stacking energy: -90.719
Base-Backbone interact. energy: -1.202
local terms energy: -97.804615
where:
bonds (distance) C4'-P energy: -21.395
bonds (distance) P-C4' energy: -18.178
flat angles C4'-P-C4' energy: -21.925
flat angles P-C4'-P energy: -13.130
tors. eta vs tors. theta energy: -23.176
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: 263
Temperature: 0.964286
Total energy: -320.631196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.631196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.666496 (E_RNA)
where:
Base-Base interactions energy: -223.388
where: short stacking energy: -84.539
Base-Backbone interact. energy: -0.734
local terms energy: -96.543779
where:
bonds (distance) C4'-P energy: -19.629
bonds (distance) P-C4' energy: -22.287
flat angles C4'-P-C4' energy: -21.063
flat angles P-C4'-P energy: -12.861
tors. eta vs tors. theta energy: -20.704
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: 3
=====================================
Write number: 263
Temperature: 1.028571
Total energy: -325.016789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.016789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.246884 (E_RNA)
where:
Base-Base interactions energy: -237.352
where: short stacking energy: -96.572
Base-Backbone interact. energy: 3.194
local terms energy: -91.089083
where:
bonds (distance) C4'-P energy: -22.908
bonds (distance) P-C4' energy: -22.842
flat angles C4'-P-C4' energy: -15.067
flat angles P-C4'-P energy: -9.022
tors. eta vs tors. theta energy: -21.250
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: 4, replica: 7
=====================================
Write number: 263
Temperature: 1.092857
Total energy: -315.373157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.373157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.546562 (E_RNA)
where:
Base-Base interactions energy: -227.258
where: short stacking energy: -87.898
Base-Backbone interact. energy: -0.489
local terms energy: -87.799192
where:
bonds (distance) C4'-P energy: -16.789
bonds (distance) P-C4' energy: -15.978
flat angles C4'-P-C4' energy: -15.684
flat angles P-C4'-P energy: -13.990
tors. eta vs tors. theta energy: -25.359
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: 4
=====================================
Write number: 263
Temperature: 1.157143
Total energy: -289.902956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.902956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.288109 (E_RNA)
where:
Base-Base interactions energy: -203.756
where: short stacking energy: -78.685
Base-Backbone interact. energy: 0.649
local terms energy: -87.181098
where:
bonds (distance) C4'-P energy: -16.826
bonds (distance) P-C4' energy: -18.440
flat angles C4'-P-C4' energy: -17.647
flat angles P-C4'-P energy: -13.697
tors. eta vs tors. theta energy: -20.570
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: 6, replica: 1
=====================================
Write number: 263
Temperature: 1.221429
Total energy: -267.214035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.214035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.546348 (E_RNA)
where:
Base-Base interactions energy: -194.354
where: short stacking energy: -65.542
Base-Backbone interact. energy: -0.914
local terms energy: -72.278464
where:
bonds (distance) C4'-P energy: -16.225
bonds (distance) P-C4' energy: -14.518
flat angles C4'-P-C4' energy: -17.121
flat angles P-C4'-P energy: -9.921
tors. eta vs tors. theta energy: -14.493
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: 6
=====================================
Write number: 263
Temperature: 1.285714
Total energy: -223.006888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.006888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.006888 (E_RNA)
where:
Base-Base interactions energy: -156.581
where: short stacking energy: -55.724
Base-Backbone interact. energy: 0.975
local terms energy: -67.401278
where:
bonds (distance) C4'-P energy: -9.995
bonds (distance) P-C4' energy: -14.533
flat angles C4'-P-C4' energy: -20.289
flat angles P-C4'-P energy: -10.710
tors. eta vs tors. theta energy: -11.875
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: 5
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -284.153834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.153834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.284794 (E_RNA)
where:
Base-Base interactions energy: -201.158
where: short stacking energy: -81.613
Base-Backbone interact. energy: -1.483
local terms energy: -81.644032
where:
bonds (distance) C4'-P energy: -16.184
bonds (distance) P-C4' energy: -15.566
flat angles C4'-P-C4' energy: -17.378
flat angles P-C4'-P energy: -13.385
tors. eta vs tors. theta energy: -19.132
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: 2
=====================================
Write number: 264
Temperature: 0.900000
Total energy: -346.202125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.202125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.309086 (E_RNA)
where:
Base-Base interactions energy: -251.438
where: short stacking energy: -97.313
Base-Backbone interact. energy: -0.467
local terms energy: -94.404290
where:
bonds (distance) C4'-P energy: -16.196
bonds (distance) P-C4' energy: -22.218
flat angles C4'-P-C4' energy: -14.074
flat angles P-C4'-P energy: -17.865
tors. eta vs tors. theta energy: -24.051
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 264
Temperature: 0.964286
Total energy: -321.264191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.264191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.646647 (E_RNA)
where:
Base-Base interactions energy: -225.228
where: short stacking energy: -87.957
Base-Backbone interact. energy: 0.715
local terms energy: -97.134210
where:
bonds (distance) C4'-P energy: -19.027
bonds (distance) P-C4' energy: -18.902
flat angles C4'-P-C4' energy: -23.562
flat angles P-C4'-P energy: -12.618
tors. eta vs tors. theta energy: -23.025
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: 3, replica: 7
=====================================
Write number: 264
Temperature: 1.028571
Total energy: -326.684715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.684715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.802042 (E_RNA)
where:
Base-Base interactions energy: -229.602
where: short stacking energy: -96.061
Base-Backbone interact. energy: -0.893
local terms energy: -96.307027
where:
bonds (distance) C4'-P energy: -17.667
bonds (distance) P-C4' energy: -20.419
flat angles C4'-P-C4' energy: -20.043
flat angles P-C4'-P energy: -14.658
tors. eta vs tors. theta energy: -23.520
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: 3
=====================================
Write number: 264
Temperature: 1.092857
Total energy: -317.990259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.990259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.062220 (E_RNA)
where:
Base-Base interactions energy: -228.783
where: short stacking energy: -94.548
Base-Backbone interact. energy: -0.343
local terms energy: -88.936359
where:
bonds (distance) C4'-P energy: -19.438
bonds (distance) P-C4' energy: -14.047
flat angles C4'-P-C4' energy: -18.005
flat angles P-C4'-P energy: -13.862
tors. eta vs tors. theta energy: -23.584
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: 1
=====================================
Write number: 264
Temperature: 1.157143
Total energy: -276.353549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.353549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.435948 (E_RNA)
where:
Base-Base interactions energy: -199.088
where: short stacking energy: -69.195
Base-Backbone interact. energy: -0.344
local terms energy: -77.004271
where:
bonds (distance) C4'-P energy: -15.293
bonds (distance) P-C4' energy: -8.883
flat angles C4'-P-C4' energy: -20.985
flat angles P-C4'-P energy: -13.611
tors. eta vs tors. theta energy: -18.233
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: 4
=====================================
Write number: 264
Temperature: 1.221429
Total energy: -280.871960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.871960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.100910 (E_RNA)
where:
Base-Base interactions energy: -192.698
where: short stacking energy: -73.639
Base-Backbone interact. energy: -0.911
local terms energy: -87.492088
where:
bonds (distance) C4'-P energy: -21.731
bonds (distance) P-C4' energy: -17.094
flat angles C4'-P-C4' energy: -17.139
flat angles P-C4'-P energy: -12.939
tors. eta vs tors. theta energy: -18.590
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 264
Temperature: 1.285714
Total energy: -272.714293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.714293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.760174 (E_RNA)
where:
Base-Base interactions energy: -189.267
where: short stacking energy: -70.667
Base-Backbone interact. energy: -0.124
local terms energy: -83.368495
where:
bonds (distance) C4'-P energy: -20.709
bonds (distance) P-C4' energy: -14.928
flat angles C4'-P-C4' energy: -13.940
flat angles P-C4'-P energy: -14.126
tors. eta vs tors. theta energy: -19.666
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: 6
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -213.072134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.072134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.140328 (E_RNA)
where:
Base-Base interactions energy: -148.142
where: short stacking energy: -53.580
Base-Backbone interact. energy: 1.451
local terms energy: -66.449756
where:
bonds (distance) C4'-P energy: -11.916
bonds (distance) P-C4' energy: -11.732
flat angles C4'-P-C4' energy: -17.831
flat angles P-C4'-P energy: -12.223
tors. eta vs tors. theta energy: -12.747
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: 2
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -334.850602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.850602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.942984 (E_RNA)
where:
Base-Base interactions energy: -244.264
where: short stacking energy: -93.807
Base-Backbone interact. energy: -0.078
local terms energy: -90.601773
where:
bonds (distance) C4'-P energy: -18.301
bonds (distance) P-C4' energy: -20.262
flat angles C4'-P-C4' energy: -13.596
flat angles P-C4'-P energy: -15.572
tors. eta vs tors. theta energy: -22.871
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: 7
=====================================
Write number: 265
Temperature: 0.964286
Total energy: -328.963174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.963174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.028273 (E_RNA)
where:
Base-Base interactions energy: -234.612
where: short stacking energy: -89.852
Base-Backbone interact. energy: -0.927
local terms energy: -93.489404
where:
bonds (distance) C4'-P energy: -17.070
bonds (distance) P-C4' energy: -19.587
flat angles C4'-P-C4' energy: -18.137
flat angles P-C4'-P energy: -14.227
tors. eta vs tors. theta energy: -24.468
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: 8
=====================================
Write number: 265
Temperature: 1.028571
Total energy: -311.839720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.839720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.081912 (E_RNA)
where:
Base-Base interactions energy: -223.435
where: short stacking energy: -91.269
Base-Backbone interact. energy: -0.401
local terms energy: -88.245724
where:
bonds (distance) C4'-P energy: -16.964
bonds (distance) P-C4' energy: -16.719
flat angles C4'-P-C4' energy: -17.076
flat angles P-C4'-P energy: -12.084
tors. eta vs tors. theta energy: -25.402
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 265
Temperature: 1.092857
Total energy: -319.175882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.175882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.387149 (E_RNA)
where:
Base-Base interactions energy: -237.006
where: short stacking energy: -91.563
Base-Backbone interact. energy: 1.574
local terms energy: -83.955184
where:
bonds (distance) C4'-P energy: -10.397
bonds (distance) P-C4' energy: -18.801
flat angles C4'-P-C4' energy: -17.014
flat angles P-C4'-P energy: -12.282
tors. eta vs tors. theta energy: -25.461
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: 1
=====================================
Write number: 265
Temperature: 1.157143
Total energy: -267.896513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.896513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.044404 (E_RNA)
where:
Base-Base interactions energy: -185.483
where: short stacking energy: -69.038
Base-Backbone interact. energy: -1.879
local terms energy: -80.682976
where:
bonds (distance) C4'-P energy: -19.422
bonds (distance) P-C4' energy: -16.981
flat angles C4'-P-C4' energy: -22.732
flat angles P-C4'-P energy: -10.089
tors. eta vs tors. theta energy: -11.460
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: 265
Temperature: 1.221429
Total energy: -273.628534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.628534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.882878 (E_RNA)
where:
Base-Base interactions energy: -195.665
where: short stacking energy: -78.115
Base-Backbone interact. energy: -0.403
local terms energy: -77.815224
where:
bonds (distance) C4'-P energy: -17.736
bonds (distance) P-C4' energy: -18.820
flat angles C4'-P-C4' energy: -22.427
flat angles P-C4'-P energy: -4.842
tors. eta vs tors. theta energy: -13.990
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: 265
Temperature: 1.285714
Total energy: -272.752228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.752228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.199689 (E_RNA)
where:
Base-Base interactions energy: -203.524
where: short stacking energy: -73.450
Base-Backbone interact. energy: 0.122
local terms energy: -69.797766
where:
bonds (distance) C4'-P energy: -19.771
bonds (distance) P-C4' energy: -15.023
flat angles C4'-P-C4' energy: -11.797
flat angles P-C4'-P energy: -7.425
tors. eta vs tors. theta energy: -15.781
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: 8, replica: 6
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -203.674226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.674226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.458062 (E_RNA)
where:
Base-Base interactions energy: -142.514
where: short stacking energy: -54.120
Base-Backbone interact. energy: -0.941
local terms energy: -66.003277
where:
bonds (distance) C4'-P energy: -16.494
bonds (distance) P-C4' energy: -18.027
flat angles C4'-P-C4' energy: -21.420
flat angles P-C4'-P energy: -4.310
tors. eta vs tors. theta energy: -5.754
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: 1, replica: 7
=====================================
Write number: 266
Temperature: 0.900000
Total energy: -335.001033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.001033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.083659 (E_RNA)
where:
Base-Base interactions energy: -238.501
where: short stacking energy: -94.542
Base-Backbone interact. energy: 0.409
local terms energy: -96.991207
where:
bonds (distance) C4'-P energy: -17.500
bonds (distance) P-C4' energy: -19.026
flat angles C4'-P-C4' energy: -20.039
flat angles P-C4'-P energy: -13.060
tors. eta vs tors. theta energy: -27.366
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: 266
Temperature: 0.964286
Total energy: -341.728829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.728829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.770297 (E_RNA)
where:
Base-Base interactions energy: -245.528
where: short stacking energy: -96.243
Base-Backbone interact. energy: 0.140
local terms energy: -96.382749
where:
bonds (distance) C4'-P energy: -15.994
bonds (distance) P-C4' energy: -21.860
flat angles C4'-P-C4' energy: -19.997
flat angles P-C4'-P energy: -16.478
tors. eta vs tors. theta energy: -22.054
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: 266
Temperature: 1.028571
Total energy: -313.903864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.903864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.988403 (E_RNA)
where:
Base-Base interactions energy: -227.429
where: short stacking energy: -87.578
Base-Backbone interact. energy: -0.250
local terms energy: -86.309411
where:
bonds (distance) C4'-P energy: -12.265
bonds (distance) P-C4' energy: -21.539
flat angles C4'-P-C4' energy: -20.671
flat angles P-C4'-P energy: -12.325
tors. eta vs tors. theta energy: -19.510
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: 3
=====================================
Write number: 266
Temperature: 1.092857
Total energy: -311.909582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.909582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.269228 (E_RNA)
where:
Base-Base interactions energy: -221.054
where: short stacking energy: -82.933
Base-Backbone interact. energy: 1.998
local terms energy: -93.213525
where:
bonds (distance) C4'-P energy: -19.096
bonds (distance) P-C4' energy: -18.314
flat angles C4'-P-C4' energy: -21.009
flat angles P-C4'-P energy: -15.258
tors. eta vs tors. theta energy: -19.537
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: 5, replica: 5
=====================================
Write number: 266
Temperature: 1.157143
Total energy: -287.845140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.845140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.068795 (E_RNA)
where:
Base-Base interactions energy: -204.892
where: short stacking energy: -83.033
Base-Backbone interact. energy: 0.551
local terms energy: -83.727462
where:
bonds (distance) C4'-P energy: -16.060
bonds (distance) P-C4' energy: -20.567
flat angles C4'-P-C4' energy: -17.798
flat angles P-C4'-P energy: -12.935
tors. eta vs tors. theta energy: -16.367
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: 1
=====================================
Write number: 266
Temperature: 1.221429
Total energy: -277.834466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.834466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.970654 (E_RNA)
where:
Base-Base interactions energy: -195.934
where: short stacking energy: -75.328
Base-Backbone interact. energy: -0.188
local terms energy: -81.849252
where:
bonds (distance) C4'-P energy: -21.053
bonds (distance) P-C4' energy: -17.123
flat angles C4'-P-C4' energy: -15.665
flat angles P-C4'-P energy: -10.865
tors. eta vs tors. theta energy: -17.143
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 266
Temperature: 1.285714
Total energy: -273.469567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.469567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.743463 (E_RNA)
where:
Base-Base interactions energy: -188.200
where: short stacking energy: -63.813
Base-Backbone interact. energy: -0.641
local terms energy: -84.902304
where:
bonds (distance) C4'-P energy: -21.416
bonds (distance) P-C4' energy: -15.968
flat angles C4'-P-C4' energy: -18.420
flat angles P-C4'-P energy: -13.921
tors. eta vs tors. theta energy: -15.177
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: 8, replica: 6
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -186.574285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.574285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.493674 (E_RNA)
where:
Base-Base interactions energy: -137.478
where: short stacking energy: -40.720
Base-Backbone interact. energy: -0.315
local terms energy: -59.700524
where:
bonds (distance) C4'-P energy: -17.050
bonds (distance) P-C4' energy: -18.340
flat angles C4'-P-C4' energy: -14.733
flat angles P-C4'-P energy: -8.376
tors. eta vs tors. theta energy: -1.202
Dist. restrs. and SS energy: 10.919 (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: 7
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -333.981163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.981163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.009303 (E_RNA)
where:
Base-Base interactions energy: -228.569
where: short stacking energy: -94.423
Base-Backbone interact. energy: -0.501
local terms energy: -104.939361
where:
bonds (distance) C4'-P energy: -21.442
bonds (distance) P-C4' energy: -21.263
flat angles C4'-P-C4' energy: -21.392
flat angles P-C4'-P energy: -15.777
tors. eta vs tors. theta energy: -25.066
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: 2
=====================================
Write number: 267
Temperature: 0.964286
Total energy: -336.101190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.101190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.143461 (E_RNA)
where:
Base-Base interactions energy: -239.925
where: short stacking energy: -94.531
Base-Backbone interact. energy: -0.238
local terms energy: -95.980651
where:
bonds (distance) C4'-P energy: -18.798
bonds (distance) P-C4' energy: -22.430
flat angles C4'-P-C4' energy: -19.316
flat angles P-C4'-P energy: -13.670
tors. eta vs tors. theta energy: -21.767
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: 8
=====================================
Write number: 267
Temperature: 1.028571
Total energy: -309.674299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.674299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.860874 (E_RNA)
where:
Base-Base interactions energy: -221.278
where: short stacking energy: -83.249
Base-Backbone interact. energy: 0.390
local terms energy: -88.972955
where:
bonds (distance) C4'-P energy: -16.125
bonds (distance) P-C4' energy: -19.521
flat angles C4'-P-C4' energy: -20.588
flat angles P-C4'-P energy: -14.757
tors. eta vs tors. theta energy: -17.981
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: 3
=====================================
Write number: 267
Temperature: 1.092857
Total energy: -309.788150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.788150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.259205 (E_RNA)
where:
Base-Base interactions energy: -232.888
where: short stacking energy: -87.461
Base-Backbone interact. energy: 0.372
local terms energy: -77.743554
where:
bonds (distance) C4'-P energy: -11.547
bonds (distance) P-C4' energy: -15.415
flat angles C4'-P-C4' energy: -18.887
flat angles P-C4'-P energy: -11.899
tors. eta vs tors. theta energy: -19.995
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 267
Temperature: 1.157143
Total energy: -285.885171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.885171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.959162 (E_RNA)
where:
Base-Base interactions energy: -206.246
where: short stacking energy: -75.575
Base-Backbone interact. energy: 0.222
local terms energy: -79.934298
where:
bonds (distance) C4'-P energy: -12.363
bonds (distance) P-C4' energy: -19.103
flat angles C4'-P-C4' energy: -21.936
flat angles P-C4'-P energy: -12.348
tors. eta vs tors. theta energy: -14.184
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: 4
=====================================
Write number: 267
Temperature: 1.221429
Total energy: -271.503165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.503165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.653167 (E_RNA)
where:
Base-Base interactions energy: -197.021
where: short stacking energy: -75.275
Base-Backbone interact. energy: -0.478
local terms energy: -74.153903
where:
bonds (distance) C4'-P energy: -17.049
bonds (distance) P-C4' energy: -13.997
flat angles C4'-P-C4' energy: -17.489
flat angles P-C4'-P energy: -8.577
tors. eta vs tors. theta energy: -17.042
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 267
Temperature: 1.285714
Total energy: -288.994720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.994720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.189329 (E_RNA)
where:
Base-Base interactions energy: -211.379
where: short stacking energy: -79.076
Base-Backbone interact. energy: -0.820
local terms energy: -76.990029
where:
bonds (distance) C4'-P energy: -9.768
bonds (distance) P-C4' energy: -13.338
flat angles C4'-P-C4' energy: -22.251
flat angles P-C4'-P energy: -13.523
tors. eta vs tors. theta energy: -18.110
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: 8, replica: 6
=====================================
Write number: 267
Temperature: 1.350000
Total energy: -184.072981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.072981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.709921 (E_RNA)
where:
Base-Base interactions energy: -122.750
where: short stacking energy: -40.824
Base-Backbone interact. energy: 0.108
local terms energy: -70.067871
where:
bonds (distance) C4'-P energy: -18.665
bonds (distance) P-C4' energy: -18.532
flat angles C4'-P-C4' energy: -15.243
flat angles P-C4'-P energy: -15.066
tors. eta vs tors. theta energy: -2.562
Dist. restrs. and SS energy: 8.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 268
Temperature: 0.900000
Total energy: -339.837353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.837353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.924676 (E_RNA)
where:
Base-Base interactions energy: -242.138
where: short stacking energy: -96.573
Base-Backbone interact. energy: 0.099
local terms energy: -97.885698
where:
bonds (distance) C4'-P energy: -18.067
bonds (distance) P-C4' energy: -19.804
flat angles C4'-P-C4' energy: -19.901
flat angles P-C4'-P energy: -17.146
tors. eta vs tors. theta energy: -22.969
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: 7
=====================================
Write number: 268
Temperature: 0.964286
Total energy: -328.426106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.426106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.426106 (E_RNA)
where:
Base-Base interactions energy: -231.716
where: short stacking energy: -99.057
Base-Backbone interact. energy: -0.602
local terms energy: -96.107560
where:
bonds (distance) C4'-P energy: -15.430
bonds (distance) P-C4' energy: -21.185
flat angles C4'-P-C4' energy: -21.054
flat angles P-C4'-P energy: -12.112
tors. eta vs tors. theta energy: -26.327
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: 3
=====================================
Write number: 268
Temperature: 1.028571
Total energy: -314.419393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.419393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.487951 (E_RNA)
where:
Base-Base interactions energy: -222.395
where: short stacking energy: -83.224
Base-Backbone interact. energy: -1.694
local terms energy: -90.398502
where:
bonds (distance) C4'-P energy: -21.155
bonds (distance) P-C4' energy: -20.840
flat angles C4'-P-C4' energy: -15.062
flat angles P-C4'-P energy: -10.938
tors. eta vs tors. theta energy: -22.403
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: 8
=====================================
Write number: 268
Temperature: 1.092857
Total energy: -305.556195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.556195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.692195 (E_RNA)
where:
Base-Base interactions energy: -219.332
where: short stacking energy: -83.443
Base-Backbone interact. energy: -0.321
local terms energy: -86.038976
where:
bonds (distance) C4'-P energy: -14.397
bonds (distance) P-C4' energy: -16.698
flat angles C4'-P-C4' energy: -21.061
flat angles P-C4'-P energy: -14.740
tors. eta vs tors. theta energy: -19.143
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: 5
=====================================
Write number: 268
Temperature: 1.157143
Total energy: -290.363547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.363547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.424511 (E_RNA)
where:
Base-Base interactions energy: -207.651
where: short stacking energy: -79.853
Base-Backbone interact. energy: -0.115
local terms energy: -82.658272
where:
bonds (distance) C4'-P energy: -20.506
bonds (distance) P-C4' energy: -18.790
flat angles C4'-P-C4' energy: -18.668
flat angles P-C4'-P energy: -10.783
tors. eta vs tors. theta energy: -13.911
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: 4
=====================================
Write number: 268
Temperature: 1.221429
Total energy: -306.507543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.507543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.957978 (E_RNA)
where:
Base-Base interactions energy: -218.337
where: short stacking energy: -91.779
Base-Backbone interact. energy: -0.726
local terms energy: -87.895158
where:
bonds (distance) C4'-P energy: -14.838
bonds (distance) P-C4' energy: -15.741
flat angles C4'-P-C4' energy: -20.136
flat angles P-C4'-P energy: -12.213
tors. eta vs tors. theta energy: -24.968
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: 7, replica: 1
=====================================
Write number: 268
Temperature: 1.285714
Total energy: -275.633211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.633211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.817008 (E_RNA)
where:
Base-Base interactions energy: -200.752
where: short stacking energy: -76.421
Base-Backbone interact. energy: -0.479
local terms energy: -74.585424
where:
bonds (distance) C4'-P energy: -11.545
bonds (distance) P-C4' energy: -16.635
flat angles C4'-P-C4' energy: -19.534
flat angles P-C4'-P energy: -11.461
tors. eta vs tors. theta energy: -15.411
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: 6
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -183.986236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.986236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.023726 (E_RNA)
where:
Base-Base interactions energy: -134.956
where: short stacking energy: -42.559
Base-Backbone interact. energy: -0.636
local terms energy: -53.431806
where:
bonds (distance) C4'-P energy: -13.853
bonds (distance) P-C4' energy: -15.435
flat angles C4'-P-C4' energy: -12.094
flat angles P-C4'-P energy: -5.881
tors. eta vs tors. theta energy: -6.169
Dist. restrs. and SS energy: 5.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -357.078439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.078439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.128868 (E_RNA)
where:
Base-Base interactions energy: -256.221
where: short stacking energy: -101.571
Base-Backbone interact. energy: -0.282
local terms energy: -100.625707
where:
bonds (distance) C4'-P energy: -16.902
bonds (distance) P-C4' energy: -20.693
flat angles C4'-P-C4' energy: -22.715
flat angles P-C4'-P energy: -15.154
tors. eta vs tors. theta energy: -25.162
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: 3
=====================================
Write number: 269
Temperature: 0.964286
Total energy: -320.593039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.593039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.623327 (E_RNA)
where:
Base-Base interactions energy: -226.678
where: short stacking energy: -80.052
Base-Backbone interact. energy: -1.413
local terms energy: -92.531773
where:
bonds (distance) C4'-P energy: -17.587
bonds (distance) P-C4' energy: -16.725
flat angles C4'-P-C4' energy: -21.032
flat angles P-C4'-P energy: -14.482
tors. eta vs tors. theta energy: -22.705
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: 269
Temperature: 1.028571
Total energy: -316.882579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.882579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.937413 (E_RNA)
where:
Base-Base interactions energy: -223.954
where: short stacking energy: -82.340
Base-Backbone interact. energy: -0.657
local terms energy: -92.325666
where:
bonds (distance) C4'-P energy: -17.546
bonds (distance) P-C4' energy: -21.077
flat angles C4'-P-C4' energy: -18.016
flat angles P-C4'-P energy: -9.193
tors. eta vs tors. theta energy: -26.494
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 269
Temperature: 1.092857
Total energy: -306.949470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.949470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.049427 (E_RNA)
where:
Base-Base interactions energy: -218.625
where: short stacking energy: -80.494
Base-Backbone interact. energy: 0.337
local terms energy: -88.760943
where:
bonds (distance) C4'-P energy: -21.015
bonds (distance) P-C4' energy: -19.343
flat angles C4'-P-C4' energy: -18.363
flat angles P-C4'-P energy: -12.250
tors. eta vs tors. theta energy: -17.790
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: 5
=====================================
Write number: 269
Temperature: 1.157143
Total energy: -297.495365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.495365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.725171 (E_RNA)
where:
Base-Base interactions energy: -210.529
where: short stacking energy: -76.585
Base-Backbone interact. energy: -0.623
local terms energy: -86.573530
where:
bonds (distance) C4'-P energy: -19.062
bonds (distance) P-C4' energy: -18.746
flat angles C4'-P-C4' energy: -17.683
flat angles P-C4'-P energy: -13.475
tors. eta vs tors. theta energy: -17.608
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 269
Temperature: 1.221429
Total energy: -291.650970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.650970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.835228 (E_RNA)
where:
Base-Base interactions energy: -212.310
where: short stacking energy: -82.808
Base-Backbone interact. energy: 2.784
local terms energy: -82.310076
where:
bonds (distance) C4'-P energy: -9.845
bonds (distance) P-C4' energy: -17.935
flat angles C4'-P-C4' energy: -18.950
flat angles P-C4'-P energy: -12.541
tors. eta vs tors. theta energy: -23.038
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: 1
=====================================
Write number: 269
Temperature: 1.285714
Total energy: -298.434132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.434132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.484971 (E_RNA)
where:
Base-Base interactions energy: -219.389
where: short stacking energy: -83.802
Base-Backbone interact. energy: -0.485
local terms energy: -78.610962
where:
bonds (distance) C4'-P energy: -16.503
bonds (distance) P-C4' energy: -14.253
flat angles C4'-P-C4' energy: -17.359
flat angles P-C4'-P energy: -13.333
tors. eta vs tors. theta energy: -17.163
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: 6
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -184.308153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.308153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.328688 (E_RNA)
where:
Base-Base interactions energy: -129.251
where: short stacking energy: -48.652
Base-Backbone interact. energy: -0.178
local terms energy: -64.899809
where:
bonds (distance) C4'-P energy: -14.044
bonds (distance) P-C4' energy: -17.047
flat angles C4'-P-C4' energy: -17.851
flat angles P-C4'-P energy: -9.892
tors. eta vs tors. theta energy: -6.066
Dist. restrs. and SS energy: 10.021 (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: 2
=====================================
Write number: 270
Temperature: 0.900000
Total energy: -351.488046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.488046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.555862 (E_RNA)
where:
Base-Base interactions energy: -251.361
where: short stacking energy: -103.712
Base-Backbone interact. energy: -0.594
local terms energy: -99.600073
where:
bonds (distance) C4'-P energy: -19.890
bonds (distance) P-C4' energy: -21.637
flat angles C4'-P-C4' energy: -18.003
flat angles P-C4'-P energy: -14.483
tors. eta vs tors. theta energy: -25.586
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: 3
=====================================
Write number: 270
Temperature: 0.964286
Total energy: -321.630861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.630861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.656660 (E_RNA)
where:
Base-Base interactions energy: -230.140
where: short stacking energy: -94.047
Base-Backbone interact. energy: 0.564
local terms energy: -92.080007
where:
bonds (distance) C4'-P energy: -19.148
bonds (distance) P-C4' energy: -18.324
flat angles C4'-P-C4' energy: -21.646
flat angles P-C4'-P energy: -10.217
tors. eta vs tors. theta energy: -22.746
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 270
Temperature: 1.028571
Total energy: -301.531683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.531683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.747670 (E_RNA)
where:
Base-Base interactions energy: -221.603
where: short stacking energy: -86.650
Base-Backbone interact. energy: -0.439
local terms energy: -79.705654
where:
bonds (distance) C4'-P energy: -18.753
bonds (distance) P-C4' energy: -17.352
flat angles C4'-P-C4' energy: -17.780
flat angles P-C4'-P energy: -9.533
tors. eta vs tors. theta energy: -16.288
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 270
Temperature: 1.092857
Total energy: -318.141301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.141301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.148134 (E_RNA)
where:
Base-Base interactions energy: -229.593
where: short stacking energy: -91.032
Base-Backbone interact. energy: -0.416
local terms energy: -88.139002
where:
bonds (distance) C4'-P energy: -14.785
bonds (distance) P-C4' energy: -20.541
flat angles C4'-P-C4' energy: -20.612
flat angles P-C4'-P energy: -12.651
tors. eta vs tors. theta energy: -19.550
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: 5
=====================================
Write number: 270
Temperature: 1.157143
Total energy: -292.803245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.803245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.013045 (E_RNA)
where:
Base-Base interactions energy: -203.579
where: short stacking energy: -82.150
Base-Backbone interact. energy: -0.357
local terms energy: -89.077110
where:
bonds (distance) C4'-P energy: -19.091
bonds (distance) P-C4' energy: -19.902
flat angles C4'-P-C4' energy: -21.533
flat angles P-C4'-P energy: -10.344
tors. eta vs tors. theta energy: -18.207
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: 270
Temperature: 1.221429
Total energy: -294.998573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.998573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.055120 (E_RNA)
where:
Base-Base interactions energy: -209.075
where: short stacking energy: -79.787
Base-Backbone interact. energy: -0.332
local terms energy: -85.648763
where:
bonds (distance) C4'-P energy: -15.578
bonds (distance) P-C4' energy: -16.090
flat angles C4'-P-C4' energy: -18.136
flat angles P-C4'-P energy: -13.073
tors. eta vs tors. theta energy: -22.772
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: 270
Temperature: 1.285714
Total energy: -292.668522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.668522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.913630 (E_RNA)
where:
Base-Base interactions energy: -210.386
where: short stacking energy: -77.638
Base-Backbone interact. energy: -0.744
local terms energy: -81.783248
where:
bonds (distance) C4'-P energy: -22.261
bonds (distance) P-C4' energy: -14.159
flat angles C4'-P-C4' energy: -17.144
flat angles P-C4'-P energy: -7.984
tors. eta vs tors. theta energy: -20.235
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: 270
Temperature: 1.350000
Total energy: -188.265698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.265698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.577763 (E_RNA)
where:
Base-Base interactions energy: -134.614
where: short stacking energy: -54.218
Base-Backbone interact. energy: -0.111
local terms energy: -65.852664
where:
bonds (distance) C4'-P energy: -23.351
bonds (distance) P-C4' energy: -18.135
flat angles C4'-P-C4' energy: -14.338
flat angles P-C4'-P energy: -2.498
tors. eta vs tors. theta energy: -7.531
Dist. restrs. and SS energy: 12.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -337.455607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.455607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.607089 (E_RNA)
where:
Base-Base interactions energy: -240.725
where: short stacking energy: -94.712
Base-Backbone interact. energy: -0.454
local terms energy: -96.428264
where:
bonds (distance) C4'-P energy: -19.194
bonds (distance) P-C4' energy: -20.249
flat angles C4'-P-C4' energy: -20.231
flat angles P-C4'-P energy: -12.126
tors. eta vs tors. theta energy: -24.629
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 271
Temperature: 0.964286
Total energy: -331.571284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.571284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.873329 (E_RNA)
where:
Base-Base interactions energy: -236.213
where: short stacking energy: -101.231
Base-Backbone interact. energy: 0.414
local terms energy: -96.074540
where:
bonds (distance) C4'-P energy: -18.938
bonds (distance) P-C4' energy: -19.640
flat angles C4'-P-C4' energy: -19.195
flat angles P-C4'-P energy: -13.849
tors. eta vs tors. theta energy: -24.452
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: 3, replica: 8
=====================================
Write number: 271
Temperature: 1.028571
Total energy: -317.965117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.965117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.074076 (E_RNA)
where:
Base-Base interactions energy: -223.843
where: short stacking energy: -88.299
Base-Backbone interact. energy: -0.291
local terms energy: -93.939672
where:
bonds (distance) C4'-P energy: -19.539
bonds (distance) P-C4' energy: -18.090
flat angles C4'-P-C4' energy: -19.335
flat angles P-C4'-P energy: -14.811
tors. eta vs tors. theta energy: -22.165
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 271
Temperature: 1.092857
Total energy: -314.411158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.411158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.547618 (E_RNA)
where:
Base-Base interactions energy: -217.001
where: short stacking energy: -82.808
Base-Backbone interact. energy: -0.454
local terms energy: -97.093235
where:
bonds (distance) C4'-P energy: -19.477
bonds (distance) P-C4' energy: -19.269
flat angles C4'-P-C4' energy: -20.409
flat angles P-C4'-P energy: -17.448
tors. eta vs tors. theta energy: -20.490
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: 5
=====================================
Write number: 271
Temperature: 1.157143
Total energy: -306.627889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.627889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.677737 (E_RNA)
where:
Base-Base interactions energy: -222.023
where: short stacking energy: -86.592
Base-Backbone interact. energy: -0.111
local terms energy: -84.543169
where:
bonds (distance) C4'-P energy: -15.521
bonds (distance) P-C4' energy: -18.663
flat angles C4'-P-C4' energy: -17.151
flat angles P-C4'-P energy: -12.229
tors. eta vs tors. theta energy: -20.978
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: 6, replica: 1
=====================================
Write number: 271
Temperature: 1.221429
Total energy: -296.105727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.105727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.588103 (E_RNA)
where:
Base-Base interactions energy: -213.223
where: short stacking energy: -83.532
Base-Backbone interact. energy: -0.736
local terms energy: -82.629271
where:
bonds (distance) C4'-P energy: -16.392
bonds (distance) P-C4' energy: -15.580
flat angles C4'-P-C4' energy: -16.755
flat angles P-C4'-P energy: -11.473
tors. eta vs tors. theta energy: -22.429
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: 271
Temperature: 1.285714
Total energy: -284.222006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.222006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.406296 (E_RNA)
where:
Base-Base interactions energy: -199.374
where: short stacking energy: -82.279
Base-Backbone interact. energy: -0.360
local terms energy: -84.671851
where:
bonds (distance) C4'-P energy: -13.840
bonds (distance) P-C4' energy: -17.579
flat angles C4'-P-C4' energy: -19.980
flat angles P-C4'-P energy: -10.365
tors. eta vs tors. theta energy: -22.907
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: 6
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -191.953639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.953639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.698139 (E_RNA)
where:
Base-Base interactions energy: -149.411
where: short stacking energy: -61.109
Base-Backbone interact. energy: -0.650
local terms energy: -51.636560
where:
bonds (distance) C4'-P energy: -6.654
bonds (distance) P-C4' energy: -19.347
flat angles C4'-P-C4' energy: -14.068
flat angles P-C4'-P energy: -7.326
tors. eta vs tors. theta energy: -4.242
Dist. restrs. and SS energy: 9.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -338.977755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.977755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.979199 (E_RNA)
where:
Base-Base interactions energy: -242.511
where: short stacking energy: -96.319
Base-Backbone interact. energy: -1.230
local terms energy: -95.237982
where:
bonds (distance) C4'-P energy: -20.882
bonds (distance) P-C4' energy: -18.750
flat angles C4'-P-C4' energy: -20.792
flat angles P-C4'-P energy: -12.256
tors. eta vs tors. theta energy: -22.558
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: 2
=====================================
Write number: 272
Temperature: 0.964286
Total energy: -330.327564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.327564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.594360 (E_RNA)
where:
Base-Base interactions energy: -233.176
where: short stacking energy: -97.861
Base-Backbone interact. energy: -1.312
local terms energy: -96.106644
where:
bonds (distance) C4'-P energy: -22.369
bonds (distance) P-C4' energy: -20.325
flat angles C4'-P-C4' energy: -19.175
flat angles P-C4'-P energy: -11.227
tors. eta vs tors. theta energy: -23.010
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 272
Temperature: 1.028571
Total energy: -323.544026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.544026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.793097 (E_RNA)
where:
Base-Base interactions energy: -227.555
where: short stacking energy: -88.993
Base-Backbone interact. energy: -0.685
local terms energy: -95.552816
where:
bonds (distance) C4'-P energy: -19.073
bonds (distance) P-C4' energy: -20.065
flat angles C4'-P-C4' energy: -20.729
flat angles P-C4'-P energy: -12.804
tors. eta vs tors. theta energy: -22.883
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: 272
Temperature: 1.092857
Total energy: -310.756371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.756371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.910821 (E_RNA)
where:
Base-Base interactions energy: -214.330
where: short stacking energy: -93.118
Base-Backbone interact. energy: 0.654
local terms energy: -97.234431
where:
bonds (distance) C4'-P energy: -17.101
bonds (distance) P-C4' energy: -22.098
flat angles C4'-P-C4' energy: -19.390
flat angles P-C4'-P energy: -14.528
tors. eta vs tors. theta energy: -24.117
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: 1
=====================================
Write number: 272
Temperature: 1.157143
Total energy: -306.317606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.317606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.440769 (E_RNA)
where:
Base-Base interactions energy: -231.368
where: short stacking energy: -83.577
Base-Backbone interact. energy: -1.347
local terms energy: -73.726350
where:
bonds (distance) C4'-P energy: -11.279
bonds (distance) P-C4' energy: -9.598
flat angles C4'-P-C4' energy: -17.196
flat angles P-C4'-P energy: -13.543
tors. eta vs tors. theta energy: -22.110
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 272
Temperature: 1.221429
Total energy: -298.382083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.382083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.456264 (E_RNA)
where:
Base-Base interactions energy: -215.934
where: short stacking energy: -78.885
Base-Backbone interact. energy: 1.881
local terms energy: -84.403681
where:
bonds (distance) C4'-P energy: -16.388
bonds (distance) P-C4' energy: -15.268
flat angles C4'-P-C4' energy: -13.635
flat angles P-C4'-P energy: -14.629
tors. eta vs tors. theta energy: -24.483
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: 6
=====================================
Write number: 272
Temperature: 1.285714
Total energy: -209.949047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.949047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.909132 (E_RNA)
where:
Base-Base interactions energy: -146.410
where: short stacking energy: -55.922
Base-Backbone interact. energy: -0.772
local terms energy: -64.727968
where:
bonds (distance) C4'-P energy: -14.504
bonds (distance) P-C4' energy: -17.607
flat angles C4'-P-C4' energy: -17.385
flat angles P-C4'-P energy: -8.288
tors. eta vs tors. theta energy: -6.944
Dist. restrs. and SS energy: 1.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 272
Temperature: 1.350000
Total energy: -275.605502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.605502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.896686 (E_RNA)
where:
Base-Base interactions energy: -198.711
where: short stacking energy: -78.163
Base-Backbone interact. energy: -0.316
local terms energy: -76.869342
where:
bonds (distance) C4'-P energy: -15.941
bonds (distance) P-C4' energy: -18.116
flat angles C4'-P-C4' energy: -9.679
flat angles P-C4'-P energy: -12.610
tors. eta vs tors. theta energy: -20.524
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: 3
=====================================
Write number: 273
Temperature: 0.900000
Total energy: -330.569868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.569868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.592532 (E_RNA)
where:
Base-Base interactions energy: -231.362
where: short stacking energy: -92.972
Base-Backbone interact. energy: 0.553
local terms energy: -99.783648
where:
bonds (distance) C4'-P energy: -17.903
bonds (distance) P-C4' energy: -18.614
flat angles C4'-P-C4' energy: -21.868
flat angles P-C4'-P energy: -18.471
tors. eta vs tors. theta energy: -22.928
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: 2
=====================================
Write number: 273
Temperature: 0.964286
Total energy: -333.639115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.639115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.729090 (E_RNA)
where:
Base-Base interactions energy: -239.462
where: short stacking energy: -104.758
Base-Backbone interact. energy: -1.260
local terms energy: -93.006746
where:
bonds (distance) C4'-P energy: -17.398
bonds (distance) P-C4' energy: -12.294
flat angles C4'-P-C4' energy: -23.973
flat angles P-C4'-P energy: -13.424
tors. eta vs tors. theta energy: -25.918
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: 7
=====================================
Write number: 273
Temperature: 1.028571
Total energy: -314.555388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.555388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.575360 (E_RNA)
where:
Base-Base interactions energy: -231.722
where: short stacking energy: -85.502
Base-Backbone interact. energy: -0.748
local terms energy: -82.105425
where:
bonds (distance) C4'-P energy: -16.632
bonds (distance) P-C4' energy: -12.789
flat angles C4'-P-C4' energy: -17.180
flat angles P-C4'-P energy: -12.753
tors. eta vs tors. theta energy: -22.751
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 273
Temperature: 1.092857
Total energy: -313.652485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.652485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.952987 (E_RNA)
where:
Base-Base interactions energy: -223.199
where: short stacking energy: -87.844
Base-Backbone interact. energy: -0.291
local terms energy: -90.462939
where:
bonds (distance) C4'-P energy: -17.754
bonds (distance) P-C4' energy: -19.902
flat angles C4'-P-C4' energy: -18.587
flat angles P-C4'-P energy: -13.576
tors. eta vs tors. theta energy: -20.644
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: 8
=====================================
Write number: 273
Temperature: 1.157143
Total energy: -312.545844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.545844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.616628 (E_RNA)
where:
Base-Base interactions energy: -223.109
where: short stacking energy: -97.417
Base-Backbone interact. energy: -1.644
local terms energy: -87.863362
where:
bonds (distance) C4'-P energy: -18.278
bonds (distance) P-C4' energy: -15.168
flat angles C4'-P-C4' energy: -18.350
flat angles P-C4'-P energy: -11.043
tors. eta vs tors. theta energy: -25.025
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 273
Temperature: 1.221429
Total energy: -296.440657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.440657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.756136 (E_RNA)
where:
Base-Base interactions energy: -212.638
where: short stacking energy: -85.336
Base-Backbone interact. energy: -0.727
local terms energy: -83.391271
where:
bonds (distance) C4'-P energy: -17.572
bonds (distance) P-C4' energy: -12.598
flat angles C4'-P-C4' energy: -17.372
flat angles P-C4'-P energy: -13.041
tors. eta vs tors. theta energy: -22.807
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: 7, replica: 6
=====================================
Write number: 273
Temperature: 1.285714
Total energy: -209.815346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.815346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.697139 (E_RNA)
where:
Base-Base interactions energy: -154.878
where: short stacking energy: -59.134
Base-Backbone interact. energy: 0.899
local terms energy: -58.718577
where:
bonds (distance) C4'-P energy: -21.558
bonds (distance) P-C4' energy: -7.020
flat angles C4'-P-C4' energy: -16.779
flat angles P-C4'-P energy: -4.687
tors. eta vs tors. theta energy: -8.675
Dist. restrs. and SS energy: 2.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -263.944682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.944682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.261554 (E_RNA)
where:
Base-Base interactions energy: -179.231
where: short stacking energy: -69.134
Base-Backbone interact. energy: -0.819
local terms energy: -84.211682
where:
bonds (distance) C4'-P energy: -15.850
bonds (distance) P-C4' energy: -19.626
flat angles C4'-P-C4' energy: -20.109
flat angles P-C4'-P energy: -11.917
tors. eta vs tors. theta energy: -16.710
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: 1, replica: 2
=====================================
Write number: 274
Temperature: 0.900000
Total energy: -338.827511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.827511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.884546 (E_RNA)
where:
Base-Base interactions energy: -243.213
where: short stacking energy: -102.147
Base-Backbone interact. energy: 1.747
local terms energy: -97.418641
where:
bonds (distance) C4'-P energy: -16.590
bonds (distance) P-C4' energy: -19.824
flat angles C4'-P-C4' energy: -20.666
flat angles P-C4'-P energy: -15.449
tors. eta vs tors. theta energy: -24.889
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: 274
Temperature: 0.964286
Total energy: -331.731050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.731050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.018368 (E_RNA)
where:
Base-Base interactions energy: -234.660
where: short stacking energy: -93.508
Base-Backbone interact. energy: -0.047
local terms energy: -97.310735
where:
bonds (distance) C4'-P energy: -18.068
bonds (distance) P-C4' energy: -18.818
flat angles C4'-P-C4' energy: -19.379
flat angles P-C4'-P energy: -18.377
tors. eta vs tors. theta energy: -22.669
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 274
Temperature: 1.028571
Total energy: -312.966936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.966936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.222853 (E_RNA)
where:
Base-Base interactions energy: -220.528
where: short stacking energy: -80.370
Base-Backbone interact. energy: -0.287
local terms energy: -92.407526
where:
bonds (distance) C4'-P energy: -17.590
bonds (distance) P-C4' energy: -20.566
flat angles C4'-P-C4' energy: -17.849
flat angles P-C4'-P energy: -14.360
tors. eta vs tors. theta energy: -22.042
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 274
Temperature: 1.092857
Total energy: -299.172579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.172579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.242367 (E_RNA)
where:
Base-Base interactions energy: -214.697
where: short stacking energy: -80.462
Base-Backbone interact. energy: 0.100
local terms energy: -84.645748
where:
bonds (distance) C4'-P energy: -14.801
bonds (distance) P-C4' energy: -18.400
flat angles C4'-P-C4' energy: -21.829
flat angles P-C4'-P energy: -12.049
tors. eta vs tors. theta energy: -17.566
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 274
Temperature: 1.157143
Total energy: -293.131100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.131100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.248860 (E_RNA)
where:
Base-Base interactions energy: -204.930
where: short stacking energy: -80.544
Base-Backbone interact. energy: 0.590
local terms energy: -88.908402
where:
bonds (distance) C4'-P energy: -15.865
bonds (distance) P-C4' energy: -20.618
flat angles C4'-P-C4' energy: -16.839
flat angles P-C4'-P energy: -14.562
tors. eta vs tors. theta energy: -21.023
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 274
Temperature: 1.221429
Total energy: -287.530637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.530637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.563128 (E_RNA)
where:
Base-Base interactions energy: -212.743
where: short stacking energy: -79.710
Base-Backbone interact. energy: -0.224
local terms energy: -74.596199
where:
bonds (distance) C4'-P energy: -11.738
bonds (distance) P-C4' energy: -17.720
flat angles C4'-P-C4' energy: -11.876
flat angles P-C4'-P energy: -14.358
tors. eta vs tors. theta energy: -18.904
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: 4
=====================================
Write number: 274
Temperature: 1.285714
Total energy: -272.808725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.808725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.966773 (E_RNA)
where:
Base-Base interactions energy: -213.041
where: short stacking energy: -68.953
Base-Backbone interact. energy: -0.029
local terms energy: -59.896361
where:
bonds (distance) C4'-P energy: -5.629
bonds (distance) P-C4' energy: -16.066
flat angles C4'-P-C4' energy: -10.945
flat angles P-C4'-P energy: -12.078
tors. eta vs tors. theta energy: -15.179
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 274
Temperature: 1.350000
Total energy: -180.735950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.735950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.034489 (E_RNA)
where:
Base-Base interactions energy: -130.083
where: short stacking energy: -45.157
Base-Backbone interact. energy: 0.918
local terms energy: -53.869844
where:
bonds (distance) C4'-P energy: -17.787
bonds (distance) P-C4' energy: -9.667
flat angles C4'-P-C4' energy: -13.265
flat angles P-C4'-P energy: -8.122
tors. eta vs tors. theta energy: -5.029
Dist. restrs. and SS energy: 2.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -343.152619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.152619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.181374 (E_RNA)
where:
Base-Base interactions energy: -240.609
where: short stacking energy: -99.722
Base-Backbone interact. energy: -0.936
local terms energy: -101.635976
where:
bonds (distance) C4'-P energy: -20.209
bonds (distance) P-C4' energy: -23.107
flat angles C4'-P-C4' energy: -17.750
flat angles P-C4'-P energy: -15.092
tors. eta vs tors. theta energy: -25.478
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: 3
=====================================
Write number: 275
Temperature: 0.964286
Total energy: -335.204787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.204787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.380226 (E_RNA)
where:
Base-Base interactions energy: -237.620
where: short stacking energy: -97.544
Base-Backbone interact. energy: -0.471
local terms energy: -97.289215
where:
bonds (distance) C4'-P energy: -18.116
bonds (distance) P-C4' energy: -14.611
flat angles C4'-P-C4' energy: -21.754
flat angles P-C4'-P energy: -17.411
tors. eta vs tors. theta energy: -25.397
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: 275
Temperature: 1.028571
Total energy: -316.387484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.387484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.555470 (E_RNA)
where:
Base-Base interactions energy: -219.861
where: short stacking energy: -82.126
Base-Backbone interact. energy: -1.192
local terms energy: -95.503059
where:
bonds (distance) C4'-P energy: -12.413
bonds (distance) P-C4' energy: -21.229
flat angles C4'-P-C4' energy: -20.470
flat angles P-C4'-P energy: -16.595
tors. eta vs tors. theta energy: -24.797
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: 7
=====================================
Write number: 275
Temperature: 1.092857
Total energy: -309.615124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.615124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.840498 (E_RNA)
where:
Base-Base interactions energy: -218.304
where: short stacking energy: -90.010
Base-Backbone interact. energy: -0.232
local terms energy: -91.304140
where:
bonds (distance) C4'-P energy: -17.051
bonds (distance) P-C4' energy: -11.894
flat angles C4'-P-C4' energy: -22.196
flat angles P-C4'-P energy: -16.423
tors. eta vs tors. theta energy: -23.741
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: 8
=====================================
Write number: 275
Temperature: 1.157143
Total energy: -302.602951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.602951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.846499 (E_RNA)
where:
Base-Base interactions energy: -218.568
where: short stacking energy: -73.668
Base-Backbone interact. energy: -0.702
local terms energy: -83.576137
where:
bonds (distance) C4'-P energy: -18.122
bonds (distance) P-C4' energy: -15.288
flat angles C4'-P-C4' energy: -19.642
flat angles P-C4'-P energy: -12.850
tors. eta vs tors. theta energy: -17.674
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 275
Temperature: 1.221429
Total energy: -274.839278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.839278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.073315 (E_RNA)
where:
Base-Base interactions energy: -191.831
where: short stacking energy: -60.768
Base-Backbone interact. energy: -0.767
local terms energy: -82.474988
where:
bonds (distance) C4'-P energy: -21.927
bonds (distance) P-C4' energy: -17.370
flat angles C4'-P-C4' energy: -16.559
flat angles P-C4'-P energy: -9.934
tors. eta vs tors. theta energy: -16.685
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 275
Temperature: 1.285714
Total energy: -271.007930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.007930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.047157 (E_RNA)
where:
Base-Base interactions energy: -198.619
where: short stacking energy: -69.332
Base-Backbone interact. energy: 0.318
local terms energy: -72.745838
where:
bonds (distance) C4'-P energy: -17.278
bonds (distance) P-C4' energy: -10.049
flat angles C4'-P-C4' energy: -14.293
flat angles P-C4'-P energy: -11.974
tors. eta vs tors. theta energy: -19.151
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: 8, replica: 6
=====================================
Write number: 275
Temperature: 1.350000
Total energy: -183.859323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.859323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.769329 (E_RNA)
where:
Base-Base interactions energy: -128.450
where: short stacking energy: -50.878
Base-Backbone interact. energy: 0.247
local terms energy: -64.566504
where:
bonds (distance) C4'-P energy: -16.648
bonds (distance) P-C4' energy: -9.019
flat angles C4'-P-C4' energy: -20.478
flat angles P-C4'-P energy: -11.043
tors. eta vs tors. theta energy: -7.378
Dist. restrs. and SS energy: 8.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 276
Temperature: 0.900000
Total energy: -335.426159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.426159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.493152 (E_RNA)
where:
Base-Base interactions energy: -232.627
where: short stacking energy: -94.831
Base-Backbone interact. energy: -0.471
local terms energy: -102.394788
where:
bonds (distance) C4'-P energy: -20.899
bonds (distance) P-C4' energy: -20.495
flat angles C4'-P-C4' energy: -19.910
flat angles P-C4'-P energy: -13.962
tors. eta vs tors. theta energy: -27.129
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: 2
=====================================
Write number: 276
Temperature: 0.964286
Total energy: -341.845771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.845771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.890065 (E_RNA)
where:
Base-Base interactions energy: -245.301
where: short stacking energy: -99.860
Base-Backbone interact. energy: -0.382
local terms energy: -96.207361
where:
bonds (distance) C4'-P energy: -17.272
bonds (distance) P-C4' energy: -20.393
flat angles C4'-P-C4' energy: -20.380
flat angles P-C4'-P energy: -14.990
tors. eta vs tors. theta energy: -23.172
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: 7
=====================================
Write number: 276
Temperature: 1.028571
Total energy: -317.936456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.936456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.336026 (E_RNA)
where:
Base-Base interactions energy: -226.371
where: short stacking energy: -91.532
Base-Backbone interact. energy: -0.455
local terms energy: -91.510576
where:
bonds (distance) C4'-P energy: -17.538
bonds (distance) P-C4' energy: -21.627
flat angles C4'-P-C4' energy: -16.964
flat angles P-C4'-P energy: -15.239
tors. eta vs tors. theta energy: -20.143
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: 4, replica: 1
=====================================
Write number: 276
Temperature: 1.092857
Total energy: -323.904920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.904920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.936396 (E_RNA)
where:
Base-Base interactions energy: -228.260
where: short stacking energy: -95.259
Base-Backbone interact. energy: -0.431
local terms energy: -95.244864
where:
bonds (distance) C4'-P energy: -20.536
bonds (distance) P-C4' energy: -18.281
flat angles C4'-P-C4' energy: -17.690
flat angles P-C4'-P energy: -12.987
tors. eta vs tors. theta energy: -25.751
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: 276
Temperature: 1.157143
Total energy: -277.311333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.311333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.439916 (E_RNA)
where:
Base-Base interactions energy: -199.843
where: short stacking energy: -76.357
Base-Backbone interact. energy: -0.181
local terms energy: -77.415807
where:
bonds (distance) C4'-P energy: -15.594
bonds (distance) P-C4' energy: -19.855
flat angles C4'-P-C4' energy: -20.561
flat angles P-C4'-P energy: -4.440
tors. eta vs tors. theta energy: -16.966
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 276
Temperature: 1.221429
Total energy: -303.679287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.679287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.817923 (E_RNA)
where:
Base-Base interactions energy: -218.079
where: short stacking energy: -86.942
Base-Backbone interact. energy: 1.373
local terms energy: -87.111597
where:
bonds (distance) C4'-P energy: -19.227
bonds (distance) P-C4' energy: -17.266
flat angles C4'-P-C4' energy: -19.596
flat angles P-C4'-P energy: -9.428
tors. eta vs tors. theta energy: -21.595
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: 5
=====================================
Write number: 276
Temperature: 1.285714
Total energy: -281.942457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.942457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.146765 (E_RNA)
where:
Base-Base interactions energy: -207.898
where: short stacking energy: -75.873
Base-Backbone interact. energy: 3.536
local terms energy: -77.784547
where:
bonds (distance) C4'-P energy: -17.539
bonds (distance) P-C4' energy: -11.744
flat angles C4'-P-C4' energy: -20.158
flat angles P-C4'-P energy: -13.208
tors. eta vs tors. theta energy: -15.136
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: 6
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -186.876160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.876160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.718521 (E_RNA)
where:
Base-Base interactions energy: -117.535
where: short stacking energy: -47.793
Base-Backbone interact. energy: -0.360
local terms energy: -75.823797
where:
bonds (distance) C4'-P energy: -16.398
bonds (distance) P-C4' energy: -19.756
flat angles C4'-P-C4' energy: -18.104
flat angles P-C4'-P energy: -9.963
tors. eta vs tors. theta energy: -11.602
Dist. restrs. and SS energy: 6.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -327.838602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.838602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.838602 (E_RNA)
where:
Base-Base interactions energy: -232.428
where: short stacking energy: -94.683
Base-Backbone interact. energy: -0.834
local terms energy: -94.576478
where:
bonds (distance) C4'-P energy: -21.758
bonds (distance) P-C4' energy: -19.761
flat angles C4'-P-C4' energy: -17.583
flat angles P-C4'-P energy: -13.938
tors. eta vs tors. theta energy: -21.537
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 277
Temperature: 0.964286
Total energy: -328.020611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.020611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.230775 (E_RNA)
where:
Base-Base interactions energy: -236.164
where: short stacking energy: -101.303
Base-Backbone interact. energy: 0.070
local terms energy: -92.137261
where:
bonds (distance) C4'-P energy: -12.330
bonds (distance) P-C4' energy: -18.204
flat angles C4'-P-C4' energy: -21.455
flat angles P-C4'-P energy: -14.712
tors. eta vs tors. theta energy: -25.437
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 277
Temperature: 1.028571
Total energy: -310.603778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.603778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.691675 (E_RNA)
where:
Base-Base interactions energy: -224.376
where: short stacking energy: -87.683
Base-Backbone interact. energy: -0.821
local terms energy: -85.495544
where:
bonds (distance) C4'-P energy: -22.054
bonds (distance) P-C4' energy: -16.582
flat angles C4'-P-C4' energy: -9.270
flat angles P-C4'-P energy: -13.298
tors. eta vs tors. theta energy: -24.292
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: 1
=====================================
Write number: 277
Temperature: 1.092857
Total energy: -317.497856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.497856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.594949 (E_RNA)
where:
Base-Base interactions energy: -222.659
where: short stacking energy: -89.483
Base-Backbone interact. energy: -0.558
local terms energy: -94.378142
where:
bonds (distance) C4'-P energy: -14.840
bonds (distance) P-C4' energy: -20.173
flat angles C4'-P-C4' energy: -18.434
flat angles P-C4'-P energy: -18.439
tors. eta vs tors. theta energy: -22.493
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 277
Temperature: 1.157143
Total energy: -290.126139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.126139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.223961 (E_RNA)
where:
Base-Base interactions energy: -213.388
where: short stacking energy: -78.601
Base-Backbone interact. energy: 0.459
local terms energy: -77.295022
where:
bonds (distance) C4'-P energy: -20.014
bonds (distance) P-C4' energy: -16.530
flat angles C4'-P-C4' energy: -9.652
flat angles P-C4'-P energy: -12.188
tors. eta vs tors. theta energy: -18.911
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: 5
=====================================
Write number: 277
Temperature: 1.221429
Total energy: -288.455379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.455379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.520380 (E_RNA)
where:
Base-Base interactions energy: -212.015
where: short stacking energy: -84.509
Base-Backbone interact. energy: -0.673
local terms energy: -75.832155
where:
bonds (distance) C4'-P energy: -15.158
bonds (distance) P-C4' energy: -13.589
flat angles C4'-P-C4' energy: -13.652
flat angles P-C4'-P energy: -14.387
tors. eta vs tors. theta energy: -19.046
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: 8
=====================================
Write number: 277
Temperature: 1.285714
Total energy: -282.968188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.968188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.041273 (E_RNA)
where:
Base-Base interactions energy: -202.229
where: short stacking energy: -76.804
Base-Backbone interact. energy: 0.204
local terms energy: -81.016131
where:
bonds (distance) C4'-P energy: -12.772
bonds (distance) P-C4' energy: -15.059
flat angles C4'-P-C4' energy: -19.033
flat angles P-C4'-P energy: -15.116
tors. eta vs tors. theta energy: -19.035
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: 6
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -194.511374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.511374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.750361 (E_RNA)
where:
Base-Base interactions energy: -133.903
where: short stacking energy: -53.819
Base-Backbone interact. energy: 0.261
local terms energy: -67.108759
where:
bonds (distance) C4'-P energy: -10.139
bonds (distance) P-C4' energy: -16.920
flat angles C4'-P-C4' energy: -17.130
flat angles P-C4'-P energy: -14.733
tors. eta vs tors. theta energy: -8.186
Dist. restrs. and SS energy: 6.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -345.922871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.922871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.174577 (E_RNA)
where:
Base-Base interactions energy: -239.700
where: short stacking energy: -98.530
Base-Backbone interact. energy: -0.127
local terms energy: -106.346680
where:
bonds (distance) C4'-P energy: -23.052
bonds (distance) P-C4' energy: -20.148
flat angles C4'-P-C4' energy: -22.576
flat angles P-C4'-P energy: -15.412
tors. eta vs tors. theta energy: -25.158
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: 3
=====================================
Write number: 278
Temperature: 0.964286
Total energy: -319.999026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.999026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.999026 (E_RNA)
where:
Base-Base interactions energy: -222.911
where: short stacking energy: -87.336
Base-Backbone interact. energy: -0.278
local terms energy: -96.810439
where:
bonds (distance) C4'-P energy: -19.394
bonds (distance) P-C4' energy: -17.760
flat angles C4'-P-C4' energy: -22.452
flat angles P-C4'-P energy: -15.839
tors. eta vs tors. theta energy: -21.366
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: 278
Temperature: 1.028571
Total energy: -322.300894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.300894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.405361 (E_RNA)
where:
Base-Base interactions energy: -230.982
where: short stacking energy: -94.564
Base-Backbone interact. energy: -0.549
local terms energy: -90.875017
where:
bonds (distance) C4'-P energy: -14.816
bonds (distance) P-C4' energy: -17.181
flat angles C4'-P-C4' energy: -17.597
flat angles P-C4'-P energy: -15.714
tors. eta vs tors. theta energy: -25.567
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: 278
Temperature: 1.092857
Total energy: -303.256154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.256154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.440870 (E_RNA)
where:
Base-Base interactions energy: -215.395
where: short stacking energy: -86.441
Base-Backbone interact. energy: -0.489
local terms energy: -87.557092
where:
bonds (distance) C4'-P energy: -19.500
bonds (distance) P-C4' energy: -18.331
flat angles C4'-P-C4' energy: -14.031
flat angles P-C4'-P energy: -15.632
tors. eta vs tors. theta energy: -20.063
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: 5
=====================================
Write number: 278
Temperature: 1.157143
Total energy: -288.686774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.686774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.755973 (E_RNA)
where:
Base-Base interactions energy: -200.612
where: short stacking energy: -80.834
Base-Backbone interact. energy: -0.332
local terms energy: -87.812748
where:
bonds (distance) C4'-P energy: -16.594
bonds (distance) P-C4' energy: -16.964
flat angles C4'-P-C4' energy: -20.601
flat angles P-C4'-P energy: -11.567
tors. eta vs tors. theta energy: -22.087
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: 278
Temperature: 1.221429
Total energy: -290.742401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.742401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.043225 (E_RNA)
where:
Base-Base interactions energy: -214.199
where: short stacking energy: -79.655
Base-Backbone interact. energy: -0.419
local terms energy: -76.425606
where:
bonds (distance) C4'-P energy: -18.809
bonds (distance) P-C4' energy: -13.384
flat angles C4'-P-C4' energy: -11.818
flat angles P-C4'-P energy: -13.695
tors. eta vs tors. theta energy: -18.720
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: 6
=====================================
Write number: 278
Temperature: 1.285714
Total energy: -201.807473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.807473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.169373 (E_RNA)
where:
Base-Base interactions energy: -141.784
where: short stacking energy: -62.497
Base-Backbone interact. energy: 0.696
local terms energy: -63.081761
where:
bonds (distance) C4'-P energy: -17.677
bonds (distance) P-C4' energy: -10.204
flat angles C4'-P-C4' energy: -16.977
flat angles P-C4'-P energy: -12.038
tors. eta vs tors. theta energy: -6.185
Dist. restrs. and SS energy: 2.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -267.498731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.498731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.754840 (E_RNA)
where:
Base-Base interactions energy: -188.643
where: short stacking energy: -64.784
Base-Backbone interact. energy: 4.242
local terms energy: -83.354503
where:
bonds (distance) C4'-P energy: -18.924
bonds (distance) P-C4' energy: -18.780
flat angles C4'-P-C4' energy: -17.069
flat angles P-C4'-P energy: -11.850
tors. eta vs tors. theta energy: -16.732
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: 1, replica: 2
=====================================
Write number: 279
Temperature: 0.900000
Total energy: -344.535874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.535874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.598674 (E_RNA)
where:
Base-Base interactions energy: -246.115
where: short stacking energy: -94.587
Base-Backbone interact. energy: -0.508
local terms energy: -97.975941
where:
bonds (distance) C4'-P energy: -17.720
bonds (distance) P-C4' energy: -20.937
flat angles C4'-P-C4' energy: -19.361
flat angles P-C4'-P energy: -16.755
tors. eta vs tors. theta energy: -23.202
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: 1
=====================================
Write number: 279
Temperature: 0.964286
Total energy: -321.043575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.043575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.264690 (E_RNA)
where:
Base-Base interactions energy: -237.161
where: short stacking energy: -99.630
Base-Backbone interact. energy: -0.578
local terms energy: -83.525761
where:
bonds (distance) C4'-P energy: -12.553
bonds (distance) P-C4' energy: -16.496
flat angles C4'-P-C4' energy: -17.434
flat angles P-C4'-P energy: -15.019
tors. eta vs tors. theta energy: -22.024
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 279
Temperature: 1.028571
Total energy: -334.117663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.117663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.193911 (E_RNA)
where:
Base-Base interactions energy: -239.476
where: short stacking energy: -101.116
Base-Backbone interact. energy: -0.326
local terms energy: -94.392113
where:
bonds (distance) C4'-P energy: -21.147
bonds (distance) P-C4' energy: -14.096
flat angles C4'-P-C4' energy: -20.218
flat angles P-C4'-P energy: -12.568
tors. eta vs tors. theta energy: -26.362
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 279
Temperature: 1.092857
Total energy: -305.990087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.990087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.242521 (E_RNA)
where:
Base-Base interactions energy: -227.727
where: short stacking energy: -91.797
Base-Backbone interact. energy: 0.840
local terms energy: -79.355378
where:
bonds (distance) C4'-P energy: -9.023
bonds (distance) P-C4' energy: -18.913
flat angles C4'-P-C4' energy: -17.420
flat angles P-C4'-P energy: -12.991
tors. eta vs tors. theta energy: -21.008
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: 279
Temperature: 1.157143
Total energy: -287.493902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.493902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.669737 (E_RNA)
where:
Base-Base interactions energy: -204.704
where: short stacking energy: -80.250
Base-Backbone interact. energy: 1.630
local terms energy: -84.595207
where:
bonds (distance) C4'-P energy: -14.041
bonds (distance) P-C4' energy: -19.165
flat angles C4'-P-C4' energy: -19.923
flat angles P-C4'-P energy: -11.866
tors. eta vs tors. theta energy: -19.601
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: 4
=====================================
Write number: 279
Temperature: 1.221429
Total energy: -296.175060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.175060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.253538 (E_RNA)
where:
Base-Base interactions energy: -224.673
where: short stacking energy: -83.632
Base-Backbone interact. energy: -0.159
local terms energy: -71.421084
where:
bonds (distance) C4'-P energy: -13.113
bonds (distance) P-C4' energy: -9.623
flat angles C4'-P-C4' energy: -17.913
flat angles P-C4'-P energy: -10.811
tors. eta vs tors. theta energy: -19.960
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 279
Temperature: 1.285714
Total energy: -206.337550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.337550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.985087 (E_RNA)
where:
Base-Base interactions energy: -134.448
where: short stacking energy: -52.674
Base-Backbone interact. energy: 0.302
local terms energy: -76.838275
where:
bonds (distance) C4'-P energy: -18.461
bonds (distance) P-C4' energy: -18.341
flat angles C4'-P-C4' energy: -16.548
flat angles P-C4'-P energy: -14.309
tors. eta vs tors. theta energy: -9.179
Dist. restrs. and SS energy: 4.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 279
Temperature: 1.350000
Total energy: -267.850993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.850993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.056173 (E_RNA)
where:
Base-Base interactions energy: -197.383
where: short stacking energy: -70.916
Base-Backbone interact. energy: -0.511
local terms energy: -70.162644
where:
bonds (distance) C4'-P energy: -18.032
bonds (distance) P-C4' energy: -14.328
flat angles C4'-P-C4' energy: -16.439
flat angles P-C4'-P energy: -8.286
tors. eta vs tors. theta energy: -13.078
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: 1
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -342.645858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.645858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.664042 (E_RNA)
where:
Base-Base interactions energy: -247.835
where: short stacking energy: -109.259
Base-Backbone interact. energy: -0.615
local terms energy: -94.214409
where:
bonds (distance) C4'-P energy: -19.475
bonds (distance) P-C4' energy: -20.735
flat angles C4'-P-C4' energy: -19.685
flat angles P-C4'-P energy: -10.469
tors. eta vs tors. theta energy: -23.851
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: 280
Temperature: 0.964286
Total energy: -329.113911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.113911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.383194 (E_RNA)
where:
Base-Base interactions energy: -231.074
where: short stacking energy: -96.739
Base-Backbone interact. energy: -0.231
local terms energy: -98.077363
where:
bonds (distance) C4'-P energy: -19.018
bonds (distance) P-C4' energy: -23.955
flat angles C4'-P-C4' energy: -23.660
flat angles P-C4'-P energy: -7.979
tors. eta vs tors. theta energy: -23.466
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: 3, replica: 3
=====================================
Write number: 280
Temperature: 1.028571
Total energy: -311.415660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.415660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.460411 (E_RNA)
where:
Base-Base interactions energy: -227.311
where: short stacking energy: -90.570
Base-Backbone interact. energy: 0.219
local terms energy: -84.369141
where:
bonds (distance) C4'-P energy: -12.643
bonds (distance) P-C4' energy: -15.403
flat angles C4'-P-C4' energy: -19.390
flat angles P-C4'-P energy: -14.543
tors. eta vs tors. theta energy: -22.391
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 280
Temperature: 1.092857
Total energy: -300.947661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.947661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.113772 (E_RNA)
where:
Base-Base interactions energy: -207.211
where: short stacking energy: -74.894
Base-Backbone interact. energy: -0.072
local terms energy: -93.830589
where:
bonds (distance) C4'-P energy: -17.071
bonds (distance) P-C4' energy: -22.370
flat angles C4'-P-C4' energy: -16.313
flat angles P-C4'-P energy: -15.100
tors. eta vs tors. theta energy: -22.977
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: 4
=====================================
Write number: 280
Temperature: 1.157143
Total energy: -279.564497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.564497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.598201 (E_RNA)
where:
Base-Base interactions energy: -206.919
where: short stacking energy: -76.395
Base-Backbone interact. energy: -0.453
local terms energy: -72.225961
where:
bonds (distance) C4'-P energy: -17.897
bonds (distance) P-C4' energy: -13.673
flat angles C4'-P-C4' energy: -12.050
flat angles P-C4'-P energy: -9.385
tors. eta vs tors. theta energy: -19.220
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 280
Temperature: 1.221429
Total energy: -306.093131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.093131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.201438 (E_RNA)
where:
Base-Base interactions energy: -223.563
where: short stacking energy: -83.742
Base-Backbone interact. energy: -0.855
local terms energy: -81.783486
where:
bonds (distance) C4'-P energy: -14.149
bonds (distance) P-C4' energy: -15.222
flat angles C4'-P-C4' energy: -19.310
flat angles P-C4'-P energy: -10.810
tors. eta vs tors. theta energy: -22.293
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: 8
=====================================
Write number: 280
Temperature: 1.285714
Total energy: -268.440299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.440299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.546941 (E_RNA)
where:
Base-Base interactions energy: -196.404
where: short stacking energy: -77.795
Base-Backbone interact. energy: -0.854
local terms energy: -71.288817
where:
bonds (distance) C4'-P energy: -12.669
bonds (distance) P-C4' energy: -18.862
flat angles C4'-P-C4' energy: -15.364
flat angles P-C4'-P energy: -4.788
tors. eta vs tors. theta energy: -19.606
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: 8, replica: 6
=====================================
Write number: 280
Temperature: 1.350000
Total energy: -230.616812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.616812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.095098 (E_RNA)
where:
Base-Base interactions energy: -177.999
where: short stacking energy: -61.757
Base-Backbone interact. energy: 1.379
local terms energy: -60.474294
where:
bonds (distance) C4'-P energy: -11.216
bonds (distance) P-C4' energy: -14.876
flat angles C4'-P-C4' energy: -19.626
flat angles P-C4'-P energy: -7.425
tors. eta vs tors. theta energy: -7.331
Dist. restrs. and SS energy: 6.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 281
Temperature: 0.900000
Total energy: -338.830632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.830632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.975320 (E_RNA)
where:
Base-Base interactions energy: -241.433
where: short stacking energy: -102.554
Base-Backbone interact. energy: -0.044
local terms energy: -97.498238
where:
bonds (distance) C4'-P energy: -20.603
bonds (distance) P-C4' energy: -20.002
flat angles C4'-P-C4' energy: -19.319
flat angles P-C4'-P energy: -13.415
tors. eta vs tors. theta energy: -24.160
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: 3
=====================================
Write number: 281
Temperature: 0.964286
Total energy: -325.278135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.278135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.462081 (E_RNA)
where:
Base-Base interactions energy: -227.198
where: short stacking energy: -85.834
Base-Backbone interact. energy: -0.283
local terms energy: -97.981073
where:
bonds (distance) C4'-P energy: -17.571
bonds (distance) P-C4' energy: -21.553
flat angles C4'-P-C4' energy: -19.831
flat angles P-C4'-P energy: -15.038
tors. eta vs tors. theta energy: -23.988
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: 3, replica: 2
=====================================
Write number: 281
Temperature: 1.028571
Total energy: -323.140037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.140037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.285641 (E_RNA)
where:
Base-Base interactions energy: -238.145
where: short stacking energy: -88.188
Base-Backbone interact. energy: -0.287
local terms energy: -84.853641
where:
bonds (distance) C4'-P energy: -12.993
bonds (distance) P-C4' energy: -17.120
flat angles C4'-P-C4' energy: -20.991
flat angles P-C4'-P energy: -8.409
tors. eta vs tors. theta energy: -25.340
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: 4
=====================================
Write number: 281
Temperature: 1.092857
Total energy: -296.130333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.130333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.198660 (E_RNA)
where:
Base-Base interactions energy: -208.261
where: short stacking energy: -71.128
Base-Backbone interact. energy: -0.684
local terms energy: -87.253820
where:
bonds (distance) C4'-P energy: -21.050
bonds (distance) P-C4' energy: -22.102
flat angles C4'-P-C4' energy: -16.735
flat angles P-C4'-P energy: -13.481
tors. eta vs tors. theta energy: -13.886
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 281
Temperature: 1.157143
Total energy: -309.505797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.505797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.541278 (E_RNA)
where:
Base-Base interactions energy: -224.776
where: short stacking energy: -90.231
Base-Backbone interact. energy: -0.683
local terms energy: -84.081972
where:
bonds (distance) C4'-P energy: -16.329
bonds (distance) P-C4' energy: -20.180
flat angles C4'-P-C4' energy: -15.144
flat angles P-C4'-P energy: -10.217
tors. eta vs tors. theta energy: -22.212
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: 8
=====================================
Write number: 281
Temperature: 1.221429
Total energy: -282.874266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.874266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.133182 (E_RNA)
where:
Base-Base interactions energy: -198.195
where: short stacking energy: -72.449
Base-Backbone interact. energy: 0.217
local terms energy: -85.155240
where:
bonds (distance) C4'-P energy: -17.046
bonds (distance) P-C4' energy: -18.605
flat angles C4'-P-C4' energy: -15.939
flat angles P-C4'-P energy: -15.810
tors. eta vs tors. theta energy: -17.755
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 281
Temperature: 1.285714
Total energy: -278.854383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.854383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.988891 (E_RNA)
where:
Base-Base interactions energy: -209.575
where: short stacking energy: -80.613
Base-Backbone interact. energy: -0.466
local terms energy: -68.947155
where:
bonds (distance) C4'-P energy: -12.636
bonds (distance) P-C4' energy: -13.567
flat angles C4'-P-C4' energy: -18.154
flat angles P-C4'-P energy: -2.456
tors. eta vs tors. theta energy: -22.134
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: 6
=====================================
Write number: 281
Temperature: 1.350000
Total energy: -225.656487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.656487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.902178 (E_RNA)
where:
Base-Base interactions energy: -162.469
where: short stacking energy: -66.623
Base-Backbone interact. energy: -0.547
local terms energy: -64.885876
where:
bonds (distance) C4'-P energy: -4.520
bonds (distance) P-C4' energy: -16.638
flat angles C4'-P-C4' energy: -21.035
flat angles P-C4'-P energy: -8.737
tors. eta vs tors. theta energy: -13.956
Dist. restrs. and SS energy: 2.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 282
Temperature: 0.900000
Total energy: -334.479896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.479896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.602366 (E_RNA)
where:
Base-Base interactions energy: -238.199
where: short stacking energy: -102.021
Base-Backbone interact. energy: 1.082
local terms energy: -97.485985
where:
bonds (distance) C4'-P energy: -16.528
bonds (distance) P-C4' energy: -21.981
flat angles C4'-P-C4' energy: -18.034
flat angles P-C4'-P energy: -14.822
tors. eta vs tors. theta energy: -26.121
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: 1
=====================================
Write number: 282
Temperature: 0.964286
Total energy: -339.111149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.111149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.367411 (E_RNA)
where:
Base-Base interactions energy: -251.036
where: short stacking energy: -98.274
Base-Backbone interact. energy: -0.437
local terms energy: -87.893850
where:
bonds (distance) C4'-P energy: -14.206
bonds (distance) P-C4' energy: -15.628
flat angles C4'-P-C4' energy: -22.354
flat angles P-C4'-P energy: -10.742
tors. eta vs tors. theta energy: -24.963
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: 3, replica: 2
=====================================
Write number: 282
Temperature: 1.028571
Total energy: -316.230191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.230191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.390194 (E_RNA)
where:
Base-Base interactions energy: -226.518
where: short stacking energy: -93.423
Base-Backbone interact. energy: -0.481
local terms energy: -89.391837
where:
bonds (distance) C4'-P energy: -17.231
bonds (distance) P-C4' energy: -17.852
flat angles C4'-P-C4' energy: -21.074
flat angles P-C4'-P energy: -11.066
tors. eta vs tors. theta energy: -22.169
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: 4
=====================================
Write number: 282
Temperature: 1.092857
Total energy: -302.880677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.880677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.242274 (E_RNA)
where:
Base-Base interactions energy: -212.143
where: short stacking energy: -80.136
Base-Backbone interact. energy: -0.404
local terms energy: -90.695082
where:
bonds (distance) C4'-P energy: -21.926
bonds (distance) P-C4' energy: -18.494
flat angles C4'-P-C4' energy: -19.677
flat angles P-C4'-P energy: -11.165
tors. eta vs tors. theta energy: -19.432
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 282
Temperature: 1.157143
Total energy: -314.623490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.623490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.636675 (E_RNA)
where:
Base-Base interactions energy: -230.300
where: short stacking energy: -92.834
Base-Backbone interact. energy: 0.104
local terms energy: -84.441021
where:
bonds (distance) C4'-P energy: -10.822
bonds (distance) P-C4' energy: -19.369
flat angles C4'-P-C4' energy: -19.777
flat angles P-C4'-P energy: -13.791
tors. eta vs tors. theta energy: -20.682
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 282
Temperature: 1.221429
Total energy: -287.154013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.154013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.242461 (E_RNA)
where:
Base-Base interactions energy: -204.032
where: short stacking energy: -82.086
Base-Backbone interact. energy: -0.715
local terms energy: -82.495662
where:
bonds (distance) C4'-P energy: -19.419
bonds (distance) P-C4' energy: -13.354
flat angles C4'-P-C4' energy: -16.596
flat angles P-C4'-P energy: -11.180
tors. eta vs tors. theta energy: -21.947
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 282
Temperature: 1.285714
Total energy: -214.255119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.255119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.613392 (E_RNA)
where:
Base-Base interactions energy: -153.498
where: short stacking energy: -58.229
Base-Backbone interact. energy: -0.245
local terms energy: -65.870535
where:
bonds (distance) C4'-P energy: -14.629
bonds (distance) P-C4' energy: -17.706
flat angles C4'-P-C4' energy: -17.188
flat angles P-C4'-P energy: -4.841
tors. eta vs tors. theta energy: -11.506
Dist. restrs. and SS energy: 5.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -287.396804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.396804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.453011 (E_RNA)
where:
Base-Base interactions energy: -198.722
where: short stacking energy: -72.347
Base-Backbone interact. energy: -0.910
local terms energy: -87.820730
where:
bonds (distance) C4'-P energy: -19.075
bonds (distance) P-C4' energy: -20.529
flat angles C4'-P-C4' energy: -21.064
flat angles P-C4'-P energy: -9.659
tors. eta vs tors. theta energy: -17.494
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -341.550856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.550856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.593180 (E_RNA)
where:
Base-Base interactions energy: -237.612
where: short stacking energy: -98.156
Base-Backbone interact. energy: -1.350
local terms energy: -102.631461
where:
bonds (distance) C4'-P energy: -22.324
bonds (distance) P-C4' energy: -21.006
flat angles C4'-P-C4' energy: -17.224
flat angles P-C4'-P energy: -16.278
tors. eta vs tors. theta energy: -25.799
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: 283
Temperature: 0.964286
Total energy: -334.635624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.635624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.815335 (E_RNA)
where:
Base-Base interactions energy: -237.248
where: short stacking energy: -103.678
Base-Backbone interact. energy: -0.338
local terms energy: -97.229314
where:
bonds (distance) C4'-P energy: -16.789
bonds (distance) P-C4' energy: -16.953
flat angles C4'-P-C4' energy: -23.434
flat angles P-C4'-P energy: -13.284
tors. eta vs tors. theta energy: -26.770
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: 3, replica: 2
=====================================
Write number: 283
Temperature: 1.028571
Total energy: -299.018559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.018559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.181942 (E_RNA)
where:
Base-Base interactions energy: -208.038
where: short stacking energy: -81.006
Base-Backbone interact. energy: -0.541
local terms energy: -90.602245
where:
bonds (distance) C4'-P energy: -20.713
bonds (distance) P-C4' energy: -18.386
flat angles C4'-P-C4' energy: -19.622
flat angles P-C4'-P energy: -12.142
tors. eta vs tors. theta energy: -19.739
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: 4
=====================================
Write number: 283
Temperature: 1.092857
Total energy: -293.946678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.946678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.962044 (E_RNA)
where:
Base-Base interactions energy: -215.706
where: short stacking energy: -83.773
Base-Backbone interact. energy: -0.795
local terms energy: -77.460873
where:
bonds (distance) C4'-P energy: -16.805
bonds (distance) P-C4' energy: -13.869
flat angles C4'-P-C4' energy: -20.336
flat angles P-C4'-P energy: -9.917
tors. eta vs tors. theta energy: -16.534
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: 5, replica: 7
=====================================
Write number: 283
Temperature: 1.157143
Total energy: -302.449650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.449650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.043156 (E_RNA)
where:
Base-Base interactions energy: -203.760
where: short stacking energy: -80.625
Base-Backbone interact. energy: -0.213
local terms energy: -99.069930
where:
bonds (distance) C4'-P energy: -23.426
bonds (distance) P-C4' energy: -18.339
flat angles C4'-P-C4' energy: -20.494
flat angles P-C4'-P energy: -13.625
tors. eta vs tors. theta energy: -23.186
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 283
Temperature: 1.221429
Total energy: -291.438679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.438679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.559842 (E_RNA)
where:
Base-Base interactions energy: -210.565
where: short stacking energy: -77.607
Base-Backbone interact. energy: -0.257
local terms energy: -80.737782
where:
bonds (distance) C4'-P energy: -9.370
bonds (distance) P-C4' energy: -16.585
flat angles C4'-P-C4' energy: -20.163
flat angles P-C4'-P energy: -12.823
tors. eta vs tors. theta energy: -21.797
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 283
Temperature: 1.285714
Total energy: -218.988674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.988674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.318739 (E_RNA)
where:
Base-Base interactions energy: -149.767
where: short stacking energy: -66.329
Base-Backbone interact. energy: -1.028
local terms energy: -70.523868
where:
bonds (distance) C4'-P energy: -14.112
bonds (distance) P-C4' energy: -12.083
flat angles C4'-P-C4' energy: -15.213
flat angles P-C4'-P energy: -16.357
tors. eta vs tors. theta energy: -12.758
Dist. restrs. and SS energy: 2.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -284.320014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.320014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.487900 (E_RNA)
where:
Base-Base interactions energy: -210.398
where: short stacking energy: -74.238
Base-Backbone interact. energy: 0.766
local terms energy: -74.855167
where:
bonds (distance) C4'-P energy: -17.799
bonds (distance) P-C4' energy: -12.040
flat angles C4'-P-C4' energy: -15.761
flat angles P-C4'-P energy: -8.279
tors. eta vs tors. theta energy: -20.977
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: 284
Temperature: 0.900000
Total energy: -335.976245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.976245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.068192 (E_RNA)
where:
Base-Base interactions energy: -239.932
where: short stacking energy: -95.702
Base-Backbone interact. energy: -1.020
local terms energy: -95.116562
where:
bonds (distance) C4'-P energy: -18.309
bonds (distance) P-C4' energy: -18.708
flat angles C4'-P-C4' energy: -19.859
flat angles P-C4'-P energy: -12.730
tors. eta vs tors. theta energy: -25.511
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: 1
=====================================
Write number: 284
Temperature: 0.964286
Total energy: -337.918218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.918218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.015774 (E_RNA)
where:
Base-Base interactions energy: -247.328
where: short stacking energy: -99.882
Base-Backbone interact. energy: -0.226
local terms energy: -90.462073
where:
bonds (distance) C4'-P energy: -13.709
bonds (distance) P-C4' energy: -12.497
flat angles C4'-P-C4' energy: -23.720
flat angles P-C4'-P energy: -14.432
tors. eta vs tors. theta energy: -26.104
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 284
Temperature: 1.028571
Total energy: -302.966192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.966192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.032870 (E_RNA)
where:
Base-Base interactions energy: -218.891
where: short stacking energy: -76.712
Base-Backbone interact. energy: -1.854
local terms energy: -82.287363
where:
bonds (distance) C4'-P energy: -12.678
bonds (distance) P-C4' energy: -16.877
flat angles C4'-P-C4' energy: -20.578
flat angles P-C4'-P energy: -15.626
tors. eta vs tors. theta energy: -16.528
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 284
Temperature: 1.092857
Total energy: -291.956216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.956216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.065296 (E_RNA)
where:
Base-Base interactions energy: -208.785
where: short stacking energy: -76.927
Base-Backbone interact. energy: -0.588
local terms energy: -82.693040
where:
bonds (distance) C4'-P energy: -17.783
bonds (distance) P-C4' energy: -19.824
flat angles C4'-P-C4' energy: -18.952
flat angles P-C4'-P energy: -8.361
tors. eta vs tors. theta energy: -17.773
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: 8
=====================================
Write number: 284
Temperature: 1.157143
Total energy: -276.352525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.352525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.451062 (E_RNA)
where:
Base-Base interactions energy: -190.339
where: short stacking energy: -76.674
Base-Backbone interact. energy: -0.147
local terms energy: -85.965026
where:
bonds (distance) C4'-P energy: -17.973
bonds (distance) P-C4' energy: -20.408
flat angles C4'-P-C4' energy: -18.409
flat angles P-C4'-P energy: -13.657
tors. eta vs tors. theta energy: -15.518
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: 6, replica: 7
=====================================
Write number: 284
Temperature: 1.221429
Total energy: -285.282386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.282386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.382061 (E_RNA)
where:
Base-Base interactions energy: -215.763
where: short stacking energy: -83.762
Base-Backbone interact. energy: -0.396
local terms energy: -69.223679
where:
bonds (distance) C4'-P energy: -13.621
bonds (distance) P-C4' energy: -4.466
flat angles C4'-P-C4' energy: -14.571
flat angles P-C4'-P energy: -13.048
tors. eta vs tors. theta energy: -23.518
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: 7, replica: 5
=====================================
Write number: 284
Temperature: 1.285714
Total energy: -300.957395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.957395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.121263 (E_RNA)
where:
Base-Base interactions energy: -217.611
where: short stacking energy: -77.277
Base-Backbone interact. energy: -0.223
local terms energy: -83.286623
where:
bonds (distance) C4'-P energy: -10.675
bonds (distance) P-C4' energy: -19.832
flat angles C4'-P-C4' energy: -17.216
flat angles P-C4'-P energy: -10.824
tors. eta vs tors. theta energy: -24.739
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: 8, replica: 6
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -204.667802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.667802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.502204 (E_RNA)
where:
Base-Base interactions energy: -135.935
where: short stacking energy: -54.730
Base-Backbone interact. energy: 0.867
local terms energy: -73.433988
where:
bonds (distance) C4'-P energy: -15.194
bonds (distance) P-C4' energy: -22.709
flat angles C4'-P-C4' energy: -13.140
flat angles P-C4'-P energy: -12.293
tors. eta vs tors. theta energy: -10.097
Dist. restrs. and SS energy: 3.834 (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: 3
=====================================
Write number: 285
Temperature: 0.900000
Total energy: -342.435412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.435412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.435412 (E_RNA)
where:
Base-Base interactions energy: -242.485
where: short stacking energy: -98.062
Base-Backbone interact. energy: 0.785
local terms energy: -100.735362
where:
bonds (distance) C4'-P energy: -19.926
bonds (distance) P-C4' energy: -16.419
flat angles C4'-P-C4' energy: -22.631
flat angles P-C4'-P energy: -15.215
tors. eta vs tors. theta energy: -26.544
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: 285
Temperature: 0.964286
Total energy: -325.803734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.803734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.835176 (E_RNA)
where:
Base-Base interactions energy: -236.106
where: short stacking energy: -96.297
Base-Backbone interact. energy: -0.223
local terms energy: -89.505306
where:
bonds (distance) C4'-P energy: -17.157
bonds (distance) P-C4' energy: -18.359
flat angles C4'-P-C4' energy: -22.620
flat angles P-C4'-P energy: -10.498
tors. eta vs tors. theta energy: -20.871
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: 4
=====================================
Write number: 285
Temperature: 1.028571
Total energy: -319.880845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.880845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.101025 (E_RNA)
where:
Base-Base interactions energy: -229.501
where: short stacking energy: -86.123
Base-Backbone interact. energy: -0.985
local terms energy: -89.615018
where:
bonds (distance) C4'-P energy: -20.561
bonds (distance) P-C4' energy: -18.170
flat angles C4'-P-C4' energy: -16.534
flat angles P-C4'-P energy: -14.453
tors. eta vs tors. theta energy: -19.897
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 285
Temperature: 1.092857
Total energy: -299.279127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.279127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.363567 (E_RNA)
where:
Base-Base interactions energy: -212.662
where: short stacking energy: -81.742
Base-Backbone interact. energy: 0.446
local terms energy: -87.147491
where:
bonds (distance) C4'-P energy: -18.867
bonds (distance) P-C4' energy: -18.419
flat angles C4'-P-C4' energy: -15.281
flat angles P-C4'-P energy: -12.958
tors. eta vs tors. theta energy: -21.623
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: 2
=====================================
Write number: 285
Temperature: 1.157143
Total energy: -306.075221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.075221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.383771 (E_RNA)
where:
Base-Base interactions energy: -219.590
where: short stacking energy: -91.174
Base-Backbone interact. energy: -0.946
local terms energy: -85.848236
where:
bonds (distance) C4'-P energy: -15.536
bonds (distance) P-C4' energy: -18.027
flat angles C4'-P-C4' energy: -18.507
flat angles P-C4'-P energy: -12.274
tors. eta vs tors. theta energy: -21.504
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: 5
=====================================
Write number: 285
Temperature: 1.221429
Total energy: -321.336907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.336907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.503758 (E_RNA)
where:
Base-Base interactions energy: -231.130
where: short stacking energy: -92.798
Base-Backbone interact. energy: -0.659
local terms energy: -89.715299
where:
bonds (distance) C4'-P energy: -17.704
bonds (distance) P-C4' energy: -15.987
flat angles C4'-P-C4' energy: -18.931
flat angles P-C4'-P energy: -11.979
tors. eta vs tors. theta energy: -25.114
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: 7, replica: 7
=====================================
Write number: 285
Temperature: 1.285714
Total energy: -278.832231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.832231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.743997 (E_RNA)
where:
Base-Base interactions energy: -201.404
where: short stacking energy: -86.633
Base-Backbone interact. energy: 1.993
local terms energy: -80.332869
where:
bonds (distance) C4'-P energy: -12.092
bonds (distance) P-C4' energy: -17.908
flat angles C4'-P-C4' energy: -21.785
flat angles P-C4'-P energy: -6.448
tors. eta vs tors. theta energy: -22.099
Dist. restrs. and SS energy: 0.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 285
Temperature: 1.350000
Total energy: -188.882756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.882756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.721473 (E_RNA)
where:
Base-Base interactions energy: -125.498
where: short stacking energy: -44.781
Base-Backbone interact. energy: -0.429
local terms energy: -67.794416
where:
bonds (distance) C4'-P energy: -16.408
bonds (distance) P-C4' energy: -16.374
flat angles C4'-P-C4' energy: -12.995
flat angles P-C4'-P energy: -13.604
tors. eta vs tors. theta energy: -8.413
Dist. restrs. and SS energy: 4.839 (S_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: 286
Temperature: 0.900000
Total energy: -339.574413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.574413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.810895 (E_RNA)
where:
Base-Base interactions energy: -246.628
where: short stacking energy: -93.055
Base-Backbone interact. energy: 0.378
local terms energy: -93.560617
where:
bonds (distance) C4'-P energy: -21.362
bonds (distance) P-C4' energy: -17.636
flat angles C4'-P-C4' energy: -21.799
flat angles P-C4'-P energy: -9.366
tors. eta vs tors. theta energy: -23.398
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: 3
=====================================
Write number: 286
Temperature: 0.964286
Total energy: -327.756163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.756163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.882305 (E_RNA)
where:
Base-Base interactions energy: -238.897
where: short stacking energy: -93.853
Base-Backbone interact. energy: -0.478
local terms energy: -88.507855
where:
bonds (distance) C4'-P energy: -18.563
bonds (distance) P-C4' energy: -12.978
flat angles C4'-P-C4' energy: -19.495
flat angles P-C4'-P energy: -12.947
tors. eta vs tors. theta energy: -24.525
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: 8
=====================================
Write number: 286
Temperature: 1.028571
Total energy: -305.045756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.045756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.180483 (E_RNA)
where:
Base-Base interactions energy: -216.302
where: short stacking energy: -88.264
Base-Backbone interact. energy: 0.188
local terms energy: -89.066571
where:
bonds (distance) C4'-P energy: -16.635
bonds (distance) P-C4' energy: -22.839
flat angles C4'-P-C4' energy: -19.085
flat angles P-C4'-P energy: -11.210
tors. eta vs tors. theta energy: -19.298
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 286
Temperature: 1.092857
Total energy: -311.697541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.697541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.776240 (E_RNA)
where:
Base-Base interactions energy: -214.999
where: short stacking energy: -81.993
Base-Backbone interact. energy: 0.164
local terms energy: -96.941200
where:
bonds (distance) C4'-P energy: -20.780
bonds (distance) P-C4' energy: -17.484
flat angles C4'-P-C4' energy: -22.886
flat angles P-C4'-P energy: -16.103
tors. eta vs tors. theta energy: -19.688
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: 5
=====================================
Write number: 286
Temperature: 1.157143
Total energy: -301.868978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.868978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.878886 (E_RNA)
where:
Base-Base interactions energy: -219.583
where: short stacking energy: -80.590
Base-Backbone interact. energy: -0.262
local terms energy: -82.034625
where:
bonds (distance) C4'-P energy: -16.826
bonds (distance) P-C4' energy: -16.258
flat angles C4'-P-C4' energy: -15.772
flat angles P-C4'-P energy: -12.523
tors. eta vs tors. theta energy: -20.655
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: 6, replica: 2
=====================================
Write number: 286
Temperature: 1.221429
Total energy: -295.479177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.479177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.665396 (E_RNA)
where:
Base-Base interactions energy: -223.771
where: short stacking energy: -83.691
Base-Backbone interact. energy: 0.012
local terms energy: -71.906605
where:
bonds (distance) C4'-P energy: -14.076
bonds (distance) P-C4' energy: -12.796
flat angles C4'-P-C4' energy: -14.618
flat angles P-C4'-P energy: -10.930
tors. eta vs tors. theta energy: -19.487
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 286
Temperature: 1.285714
Total energy: -302.123820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.123820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.251967 (E_RNA)
where:
Base-Base interactions energy: -224.087
where: short stacking energy: -82.829
Base-Backbone interact. energy: -1.252
local terms energy: -76.912170
where:
bonds (distance) C4'-P energy: -6.090
bonds (distance) P-C4' energy: -20.250
flat angles C4'-P-C4' energy: -16.593
flat angles P-C4'-P energy: -10.739
tors. eta vs tors. theta energy: -23.240
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: 8, replica: 6
=====================================
Write number: 286
Temperature: 1.350000
Total energy: -171.617928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.617928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.541043 (E_RNA)
where:
Base-Base interactions energy: -121.875
where: short stacking energy: -48.196
Base-Backbone interact. energy: -0.630
local terms energy: -59.035113
where:
bonds (distance) C4'-P energy: -19.465
bonds (distance) P-C4' energy: -13.955
flat angles C4'-P-C4' energy: -14.255
flat angles P-C4'-P energy: -11.505
tors. eta vs tors. theta energy: 0.145
Dist. restrs. and SS energy: 9.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -349.406956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.406956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.473844 (E_RNA)
where:
Base-Base interactions energy: -249.146
where: short stacking energy: -98.857
Base-Backbone interact. energy: -0.344
local terms energy: -99.984237
where:
bonds (distance) C4'-P energy: -20.498
bonds (distance) P-C4' energy: -20.371
flat angles C4'-P-C4' energy: -20.658
flat angles P-C4'-P energy: -14.079
tors. eta vs tors. theta energy: -24.379
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: 3
=====================================
Write number: 287
Temperature: 0.964286
Total energy: -330.282657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.282657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.430425 (E_RNA)
where:
Base-Base interactions energy: -232.045
where: short stacking energy: -91.168
Base-Backbone interact. energy: -1.518
local terms energy: -96.867030
where:
bonds (distance) C4'-P energy: -16.566
bonds (distance) P-C4' energy: -19.833
flat angles C4'-P-C4' energy: -21.602
flat angles P-C4'-P energy: -13.979
tors. eta vs tors. theta energy: -24.886
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: 8
=====================================
Write number: 287
Temperature: 1.028571
Total energy: -309.483268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.483268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.667963 (E_RNA)
where:
Base-Base interactions energy: -222.462
where: short stacking energy: -90.483
Base-Backbone interact. energy: -0.117
local terms energy: -87.089159
where:
bonds (distance) C4'-P energy: -16.359
bonds (distance) P-C4' energy: -16.268
flat angles C4'-P-C4' energy: -17.375
flat angles P-C4'-P energy: -16.176
tors. eta vs tors. theta energy: -20.911
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 287
Temperature: 1.092857
Total energy: -305.352917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.352917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.471130 (E_RNA)
where:
Base-Base interactions energy: -221.959
where: short stacking energy: -83.563
Base-Backbone interact. energy: -0.523
local terms energy: -82.988626
where:
bonds (distance) C4'-P energy: -15.346
bonds (distance) P-C4' energy: -18.878
flat angles C4'-P-C4' energy: -18.077
flat angles P-C4'-P energy: -8.122
tors. eta vs tors. theta energy: -22.564
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: 4
=====================================
Write number: 287
Temperature: 1.157143
Total energy: -299.421163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.421163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.035480 (E_RNA)
where:
Base-Base interactions energy: -218.551
where: short stacking energy: -81.949
Base-Backbone interact. energy: 2.954
local terms energy: -84.437876
where:
bonds (distance) C4'-P energy: -18.151
bonds (distance) P-C4' energy: -19.455
flat angles C4'-P-C4' energy: -18.791
flat angles P-C4'-P energy: -7.605
tors. eta vs tors. theta energy: -20.435
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 287
Temperature: 1.221429
Total energy: -300.687862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.687862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.055693 (E_RNA)
where:
Base-Base interactions energy: -218.320
where: short stacking energy: -89.487
Base-Backbone interact. energy: -0.595
local terms energy: -82.140408
where:
bonds (distance) C4'-P energy: -13.360
bonds (distance) P-C4' energy: -16.467
flat angles C4'-P-C4' energy: -17.455
flat angles P-C4'-P energy: -11.984
tors. eta vs tors. theta energy: -22.876
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: 7, replica: 2
=====================================
Write number: 287
Temperature: 1.285714
Total energy: -276.130593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.130593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.374626 (E_RNA)
where:
Base-Base interactions energy: -191.461
where: short stacking energy: -76.270
Base-Backbone interact. energy: -0.643
local terms energy: -84.270942
where:
bonds (distance) C4'-P energy: -18.004
bonds (distance) P-C4' energy: -17.530
flat angles C4'-P-C4' energy: -20.305
flat angles P-C4'-P energy: -12.484
tors. eta vs tors. theta energy: -15.947
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: 6
=====================================
Write number: 287
Temperature: 1.350000
Total energy: -213.088463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.088463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.115708 (E_RNA)
where:
Base-Base interactions energy: -155.989
where: short stacking energy: -53.386
Base-Backbone interact. energy: -1.208
local terms energy: -60.918424
where:
bonds (distance) C4'-P energy: -16.817
bonds (distance) P-C4' energy: -13.650
flat angles C4'-P-C4' energy: -13.822
flat angles P-C4'-P energy: -10.885
tors. eta vs tors. theta energy: -5.744
Dist. restrs. and SS energy: 5.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 288
Temperature: 0.900000
Total energy: -333.237789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.237789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.321856 (E_RNA)
where:
Base-Base interactions energy: -231.499
where: short stacking energy: -89.174
Base-Backbone interact. energy: -0.861
local terms energy: -100.962523
where:
bonds (distance) C4'-P energy: -21.143
bonds (distance) P-C4' energy: -19.228
flat angles C4'-P-C4' energy: -21.384
flat angles P-C4'-P energy: -13.317
tors. eta vs tors. theta energy: -25.890
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: 1
=====================================
Write number: 288
Temperature: 0.964286
Total energy: -335.219376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.219376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.332155 (E_RNA)
where:
Base-Base interactions energy: -239.341
where: short stacking energy: -94.053
Base-Backbone interact. energy: -0.580
local terms energy: -95.411341
where:
bonds (distance) C4'-P energy: -19.239
bonds (distance) P-C4' energy: -21.003
flat angles C4'-P-C4' energy: -21.409
flat angles P-C4'-P energy: -9.679
tors. eta vs tors. theta energy: -24.082
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: 288
Temperature: 1.028571
Total energy: -315.935078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.935078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.059146 (E_RNA)
where:
Base-Base interactions energy: -230.090
where: short stacking energy: -92.541
Base-Backbone interact. energy: -1.472
local terms energy: -84.497363
where:
bonds (distance) C4'-P energy: -20.825
bonds (distance) P-C4' energy: -21.683
flat angles C4'-P-C4' energy: -18.098
flat angles P-C4'-P energy: -9.080
tors. eta vs tors. theta energy: -14.811
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: 4, replica: 5
=====================================
Write number: 288
Temperature: 1.092857
Total energy: -320.539755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.539755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.984040 (E_RNA)
where:
Base-Base interactions energy: -231.192
where: short stacking energy: -88.637
Base-Backbone interact. energy: 1.242
local terms energy: -91.033413
where:
bonds (distance) C4'-P energy: -18.552
bonds (distance) P-C4' energy: -17.853
flat angles C4'-P-C4' energy: -19.717
flat angles P-C4'-P energy: -14.302
tors. eta vs tors. theta energy: -20.610
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 288
Temperature: 1.157143
Total energy: -301.990095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.990095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.336642 (E_RNA)
where:
Base-Base interactions energy: -213.964
where: short stacking energy: -81.244
Base-Backbone interact. energy: -1.402
local terms energy: -86.970191
where:
bonds (distance) C4'-P energy: -11.718
bonds (distance) P-C4' energy: -20.897
flat angles C4'-P-C4' energy: -20.658
flat angles P-C4'-P energy: -14.305
tors. eta vs tors. theta energy: -19.392
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: 6, replica: 4
=====================================
Write number: 288
Temperature: 1.221429
Total energy: -289.943004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.943004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.164108 (E_RNA)
where:
Base-Base interactions energy: -222.851
where: short stacking energy: -81.086
Base-Backbone interact. energy: 0.552
local terms energy: -67.865286
where:
bonds (distance) C4'-P energy: -11.486
bonds (distance) P-C4' energy: -8.686
flat angles C4'-P-C4' energy: -15.977
flat angles P-C4'-P energy: -12.372
tors. eta vs tors. theta energy: -19.345
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 288
Temperature: 1.285714
Total energy: -283.908318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.908318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.990533 (E_RNA)
where:
Base-Base interactions energy: -206.078
where: short stacking energy: -71.043
Base-Backbone interact. energy: -1.050
local terms energy: -76.862582
where:
bonds (distance) C4'-P energy: -13.225
bonds (distance) P-C4' energy: -20.863
flat angles C4'-P-C4' energy: -15.891
flat angles P-C4'-P energy: -10.476
tors. eta vs tors. theta energy: -16.407
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: 6
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -211.698328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.698328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.858660 (E_RNA)
where:
Base-Base interactions energy: -151.371
where: short stacking energy: -48.129
Base-Backbone interact. energy: -0.513
local terms energy: -64.974936
where:
bonds (distance) C4'-P energy: -14.144
bonds (distance) P-C4' energy: -18.106
flat angles C4'-P-C4' energy: -15.887
flat angles P-C4'-P energy: -11.437
tors. eta vs tors. theta energy: -5.401
Dist. restrs. and SS energy: 5.160 (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: 3
=====================================
Write number: 289
Temperature: 0.900000
Total energy: -327.899661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.899661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.914949 (E_RNA)
where:
Base-Base interactions energy: -237.580
where: short stacking energy: -96.291
Base-Backbone interact. energy: -0.380
local terms energy: -89.954203
where:
bonds (distance) C4'-P energy: -18.544
bonds (distance) P-C4' energy: -17.678
flat angles C4'-P-C4' energy: -19.819
flat angles P-C4'-P energy: -11.554
tors. eta vs tors. theta energy: -22.359
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: 1
=====================================
Write number: 289
Temperature: 0.964286
Total energy: -325.442674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.442674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.547504 (E_RNA)
where:
Base-Base interactions energy: -239.919
where: short stacking energy: -93.511
Base-Backbone interact. energy: -0.475
local terms energy: -85.153785
where:
bonds (distance) C4'-P energy: -16.375
bonds (distance) P-C4' energy: -15.814
flat angles C4'-P-C4' energy: -17.624
flat angles P-C4'-P energy: -14.027
tors. eta vs tors. theta energy: -21.314
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: 289
Temperature: 1.028571
Total energy: -293.734620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.734620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.745929 (E_RNA)
where:
Base-Base interactions energy: -211.375
where: short stacking energy: -87.102
Base-Backbone interact. energy: -0.935
local terms energy: -81.435689
where:
bonds (distance) C4'-P energy: -14.350
bonds (distance) P-C4' energy: -20.964
flat angles C4'-P-C4' energy: -20.220
flat angles P-C4'-P energy: -11.125
tors. eta vs tors. theta energy: -14.777
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: 5
=====================================
Write number: 289
Temperature: 1.092857
Total energy: -319.054065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.054065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.486246 (E_RNA)
where:
Base-Base interactions energy: -225.109
where: short stacking energy: -87.931
Base-Backbone interact. energy: -0.193
local terms energy: -94.183823
where:
bonds (distance) C4'-P energy: -21.938
bonds (distance) P-C4' energy: -18.972
flat angles C4'-P-C4' energy: -16.831
flat angles P-C4'-P energy: -9.826
tors. eta vs tors. theta energy: -26.616
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: 5, replica: 7
=====================================
Write number: 289
Temperature: 1.157143
Total energy: -304.206128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.206128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.465525 (E_RNA)
where:
Base-Base interactions energy: -210.373
where: short stacking energy: -83.362
Base-Backbone interact. energy: -0.714
local terms energy: -93.378929
where:
bonds (distance) C4'-P energy: -20.466
bonds (distance) P-C4' energy: -20.023
flat angles C4'-P-C4' energy: -21.164
flat angles P-C4'-P energy: -8.380
tors. eta vs tors. theta energy: -23.346
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: 6, replica: 2
=====================================
Write number: 289
Temperature: 1.221429
Total energy: -294.829524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.829524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.244542 (E_RNA)
where:
Base-Base interactions energy: -210.292
where: short stacking energy: -83.881
Base-Backbone interact. energy: -0.723
local terms energy: -84.229559
where:
bonds (distance) C4'-P energy: -17.525
bonds (distance) P-C4' energy: -18.245
flat angles C4'-P-C4' energy: -15.631
flat angles P-C4'-P energy: -12.909
tors. eta vs tors. theta energy: -19.919
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 289
Temperature: 1.285714
Total energy: -307.985716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.985716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.233280 (E_RNA)
where:
Base-Base interactions energy: -223.881
where: short stacking energy: -78.291
Base-Backbone interact. energy: -0.659
local terms energy: -83.692788
where:
bonds (distance) C4'-P energy: -16.730
bonds (distance) P-C4' energy: -20.935
flat angles C4'-P-C4' energy: -17.065
flat angles P-C4'-P energy: -14.268
tors. eta vs tors. theta energy: -14.695
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: 8, replica: 6
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -225.669587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.669587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.739215 (E_RNA)
where:
Base-Base interactions energy: -156.845
where: short stacking energy: -62.339
Base-Backbone interact. energy: -1.676
local terms energy: -71.218376
where:
bonds (distance) C4'-P energy: -18.492
bonds (distance) P-C4' energy: -20.594
flat angles C4'-P-C4' energy: -13.560
flat angles P-C4'-P energy: -2.621
tors. eta vs tors. theta energy: -15.952
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: 1
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -340.193619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.193619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.398754 (E_RNA)
where:
Base-Base interactions energy: -251.864
where: short stacking energy: -97.022
Base-Backbone interact. energy: -1.296
local terms energy: -87.238934
where:
bonds (distance) C4'-P energy: -23.715
bonds (distance) P-C4' energy: -15.522
flat angles C4'-P-C4' energy: -17.653
flat angles P-C4'-P energy: -8.684
tors. eta vs tors. theta energy: -21.666
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: 3
=====================================
Write number: 290
Temperature: 0.964286
Total energy: -326.424393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.424393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.513990 (E_RNA)
where:
Base-Base interactions energy: -228.684
where: short stacking energy: -93.809
Base-Backbone interact. energy: -0.505
local terms energy: -97.324609
where:
bonds (distance) C4'-P energy: -15.218
bonds (distance) P-C4' energy: -20.688
flat angles C4'-P-C4' energy: -20.636
flat angles P-C4'-P energy: -15.741
tors. eta vs tors. theta energy: -25.042
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: 5
=====================================
Write number: 290
Temperature: 1.028571
Total energy: -307.687184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.687184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.844415 (E_RNA)
where:
Base-Base interactions energy: -223.170
where: short stacking energy: -83.529
Base-Backbone interact. energy: -0.453
local terms energy: -84.220728
where:
bonds (distance) C4'-P energy: -13.597
bonds (distance) P-C4' energy: -19.964
flat angles C4'-P-C4' energy: -17.903
flat angles P-C4'-P energy: -12.891
tors. eta vs tors. theta energy: -19.866
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: 4, replica: 8
=====================================
Write number: 290
Temperature: 1.092857
Total energy: -289.230154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.230154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.253502 (E_RNA)
where:
Base-Base interactions energy: -205.622
where: short stacking energy: -81.499
Base-Backbone interact. energy: -1.439
local terms energy: -82.192657
where:
bonds (distance) C4'-P energy: -14.715
bonds (distance) P-C4' energy: -18.718
flat angles C4'-P-C4' energy: -17.136
flat angles P-C4'-P energy: -11.128
tors. eta vs tors. theta energy: -20.496
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: 2
=====================================
Write number: 290
Temperature: 1.157143
Total energy: -303.521248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.521248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.876590 (E_RNA)
where:
Base-Base interactions energy: -215.957
where: short stacking energy: -89.607
Base-Backbone interact. energy: -0.221
local terms energy: -87.698158
where:
bonds (distance) C4'-P energy: -18.697
bonds (distance) P-C4' energy: -17.969
flat angles C4'-P-C4' energy: -20.024
flat angles P-C4'-P energy: -7.479
tors. eta vs tors. theta energy: -23.530
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: 6, replica: 7
=====================================
Write number: 290
Temperature: 1.221429
Total energy: -296.329260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.329260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.459673 (E_RNA)
where:
Base-Base interactions energy: -225.973
where: short stacking energy: -84.544
Base-Backbone interact. energy: -0.175
local terms energy: -70.312378
where:
bonds (distance) C4'-P energy: -14.447
bonds (distance) P-C4' energy: -16.062
flat angles C4'-P-C4' energy: -11.087
flat angles P-C4'-P energy: -5.506
tors. eta vs tors. theta energy: -23.210
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: 7, replica: 4
=====================================
Write number: 290
Temperature: 1.285714
Total energy: -280.783015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.783015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.841285 (E_RNA)
where:
Base-Base interactions energy: -205.589
where: short stacking energy: -81.682
Base-Backbone interact. energy: -0.318
local terms energy: -74.934798
where:
bonds (distance) C4'-P energy: -8.997
bonds (distance) P-C4' energy: -19.946
flat angles C4'-P-C4' energy: -15.511
flat angles P-C4'-P energy: -12.662
tors. eta vs tors. theta energy: -17.819
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: 8, replica: 6
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -211.671193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.671193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.315958 (E_RNA)
where:
Base-Base interactions energy: -148.413
where: short stacking energy: -50.439
Base-Backbone interact. energy: 0.978
local terms energy: -70.881475
where:
bonds (distance) C4'-P energy: -17.795
bonds (distance) P-C4' energy: -16.659
flat angles C4'-P-C4' energy: -16.933
flat angles P-C4'-P energy: -11.464
tors. eta vs tors. theta energy: -8.030
Dist. restrs. and SS energy: 6.645 (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: 1
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -340.296384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.296384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.504065 (E_RNA)
where:
Base-Base interactions energy: -241.090
where: short stacking energy: -98.533
Base-Backbone interact. energy: -0.072
local terms energy: -99.342436
where:
bonds (distance) C4'-P energy: -20.817
bonds (distance) P-C4' energy: -21.936
flat angles C4'-P-C4' energy: -18.692
flat angles P-C4'-P energy: -14.575
tors. eta vs tors. theta energy: -23.322
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: 2, replica: 5
=====================================
Write number: 291
Temperature: 0.964286
Total energy: -329.897361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.897361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.992798 (E_RNA)
where:
Base-Base interactions energy: -238.381
where: short stacking energy: -90.584
Base-Backbone interact. energy: -0.347
local terms energy: -91.265159
where:
bonds (distance) C4'-P energy: -12.492
bonds (distance) P-C4' energy: -20.305
flat angles C4'-P-C4' energy: -18.121
flat angles P-C4'-P energy: -13.597
tors. eta vs tors. theta energy: -26.751
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 291
Temperature: 1.028571
Total energy: -321.106810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.106810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.359212 (E_RNA)
where:
Base-Base interactions energy: -225.071
where: short stacking energy: -93.880
Base-Backbone interact. energy: -0.563
local terms energy: -95.725226
where:
bonds (distance) C4'-P energy: -21.840
bonds (distance) P-C4' energy: -19.205
flat angles C4'-P-C4' energy: -19.769
flat angles P-C4'-P energy: -11.144
tors. eta vs tors. theta energy: -23.767
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: 2
=====================================
Write number: 291
Temperature: 1.092857
Total energy: -309.976642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.976642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.021770 (E_RNA)
where:
Base-Base interactions energy: -233.566
where: short stacking energy: -87.948
Base-Backbone interact. energy: -0.754
local terms energy: -75.701720
where:
bonds (distance) C4'-P energy: -16.487
bonds (distance) P-C4' energy: -18.009
flat angles C4'-P-C4' energy: -11.299
flat angles P-C4'-P energy: -10.137
tors. eta vs tors. theta energy: -19.770
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: 291
Temperature: 1.157143
Total energy: -287.132358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.132358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.387432 (E_RNA)
where:
Base-Base interactions energy: -203.303
where: short stacking energy: -73.888
Base-Backbone interact. energy: -0.359
local terms energy: -83.725958
where:
bonds (distance) C4'-P energy: -20.072
bonds (distance) P-C4' energy: -16.149
flat angles C4'-P-C4' energy: -17.354
flat angles P-C4'-P energy: -12.148
tors. eta vs tors. theta energy: -18.003
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: 4
=====================================
Write number: 291
Temperature: 1.221429
Total energy: -302.632858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.632858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.797976 (E_RNA)
where:
Base-Base interactions energy: -217.592
where: short stacking energy: -83.383
Base-Backbone interact. energy: -0.607
local terms energy: -84.599022
where:
bonds (distance) C4'-P energy: -14.536
bonds (distance) P-C4' energy: -16.701
flat angles C4'-P-C4' energy: -17.853
flat angles P-C4'-P energy: -15.405
tors. eta vs tors. theta energy: -20.104
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: 7, replica: 7
=====================================
Write number: 291
Temperature: 1.285714
Total energy: -286.920652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.920652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.997304 (E_RNA)
where:
Base-Base interactions energy: -211.746
where: short stacking energy: -78.209
Base-Backbone interact. energy: -0.365
local terms energy: -74.886996
where:
bonds (distance) C4'-P energy: -13.306
bonds (distance) P-C4' energy: -10.563
flat angles C4'-P-C4' energy: -17.021
flat angles P-C4'-P energy: -14.117
tors. eta vs tors. theta energy: -19.880
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: 6
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -222.702626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.702626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.821377 (E_RNA)
where:
Base-Base interactions energy: -165.892
where: short stacking energy: -57.403
Base-Backbone interact. energy: -0.253
local terms energy: -62.676859
where:
bonds (distance) C4'-P energy: -10.043
bonds (distance) P-C4' energy: -16.243
flat angles C4'-P-C4' energy: -16.801
flat angles P-C4'-P energy: -7.051
tors. eta vs tors. theta energy: -12.539
Dist. restrs. and SS energy: 6.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 292
Temperature: 0.900000
Total energy: -332.643255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.643255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.698201 (E_RNA)
where:
Base-Base interactions energy: -238.564
where: short stacking energy: -87.675
Base-Backbone interact. energy: -0.851
local terms energy: -93.283822
where:
bonds (distance) C4'-P energy: -17.578
bonds (distance) P-C4' energy: -19.495
flat angles C4'-P-C4' energy: -17.447
flat angles P-C4'-P energy: -13.751
tors. eta vs tors. theta energy: -25.013
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: 1
=====================================
Write number: 292
Temperature: 0.964286
Total energy: -338.193191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.193191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.452619 (E_RNA)
where:
Base-Base interactions energy: -245.104
where: short stacking energy: -100.435
Base-Backbone interact. energy: -0.292
local terms energy: -93.056784
where:
bonds (distance) C4'-P energy: -19.410
bonds (distance) P-C4' energy: -16.428
flat angles C4'-P-C4' energy: -17.812
flat angles P-C4'-P energy: -15.093
tors. eta vs tors. theta energy: -24.315
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 292
Temperature: 1.028571
Total energy: -335.793348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.793348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.955010 (E_RNA)
where:
Base-Base interactions energy: -248.755
where: short stacking energy: -96.933
Base-Backbone interact. energy: 2.820
local terms energy: -90.019866
where:
bonds (distance) C4'-P energy: -18.155
bonds (distance) P-C4' energy: -17.355
flat angles C4'-P-C4' energy: -17.785
flat angles P-C4'-P energy: -12.865
tors. eta vs tors. theta energy: -23.860
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 292
Temperature: 1.092857
Total energy: -324.875567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.875567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.151722 (E_RNA)
where:
Base-Base interactions energy: -234.615
where: short stacking energy: -99.547
Base-Backbone interact. energy: 0.591
local terms energy: -91.127112
where:
bonds (distance) C4'-P energy: -19.364
bonds (distance) P-C4' energy: -18.160
flat angles C4'-P-C4' energy: -17.765
flat angles P-C4'-P energy: -12.866
tors. eta vs tors. theta energy: -22.973
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: 5, replica: 4
=====================================
Write number: 292
Temperature: 1.157143
Total energy: -298.424261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.424261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.760618 (E_RNA)
where:
Base-Base interactions energy: -213.606
where: short stacking energy: -72.868
Base-Backbone interact. energy: -0.642
local terms energy: -84.512924
where:
bonds (distance) C4'-P energy: -11.714
bonds (distance) P-C4' energy: -20.921
flat angles C4'-P-C4' energy: -19.574
flat angles P-C4'-P energy: -11.898
tors. eta vs tors. theta energy: -20.406
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 292
Temperature: 1.221429
Total energy: -301.481660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.481660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.659195 (E_RNA)
where:
Base-Base interactions energy: -220.703
where: short stacking energy: -85.150
Base-Backbone interact. energy: 1.775
local terms energy: -82.730934
where:
bonds (distance) C4'-P energy: -15.709
bonds (distance) P-C4' energy: -21.280
flat angles C4'-P-C4' energy: -16.413
flat angles P-C4'-P energy: -6.850
tors. eta vs tors. theta energy: -22.478
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 292
Temperature: 1.285714
Total energy: -302.596702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.596702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.754287 (E_RNA)
where:
Base-Base interactions energy: -213.409
where: short stacking energy: -82.742
Base-Backbone interact. energy: -0.427
local terms energy: -88.917326
where:
bonds (distance) C4'-P energy: -19.070
bonds (distance) P-C4' energy: -17.907
flat angles C4'-P-C4' energy: -18.005
flat angles P-C4'-P energy: -14.326
tors. eta vs tors. theta energy: -19.610
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -228.631939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.631939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.458978 (E_RNA)
where:
Base-Base interactions energy: -159.955
where: short stacking energy: -62.353
Base-Backbone interact. energy: 0.180
local terms energy: -72.684346
where:
bonds (distance) C4'-P energy: -13.692
bonds (distance) P-C4' energy: -14.494
flat angles C4'-P-C4' energy: -14.331
flat angles P-C4'-P energy: -14.560
tors. eta vs tors. theta energy: -15.608
Dist. restrs. and SS energy: 3.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 293
Temperature: 0.900000
Total energy: -333.983802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.983802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.011041 (E_RNA)
where:
Base-Base interactions energy: -235.126
where: short stacking energy: -86.107
Base-Backbone interact. energy: -0.871
local terms energy: -98.014417
where:
bonds (distance) C4'-P energy: -18.876
bonds (distance) P-C4' energy: -20.609
flat angles C4'-P-C4' energy: -20.428
flat angles P-C4'-P energy: -15.629
tors. eta vs tors. theta energy: -22.473
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: 1
=====================================
Write number: 293
Temperature: 0.964286
Total energy: -328.826894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.826894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.897537 (E_RNA)
where:
Base-Base interactions energy: -239.168
where: short stacking energy: -97.314
Base-Backbone interact. energy: -0.785
local terms energy: -88.944064
where:
bonds (distance) C4'-P energy: -14.549
bonds (distance) P-C4' energy: -18.358
flat angles C4'-P-C4' energy: -19.212
flat angles P-C4'-P energy: -13.285
tors. eta vs tors. theta energy: -23.540
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: 2
=====================================
Write number: 293
Temperature: 1.028571
Total energy: -329.609763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.609763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.804777 (E_RNA)
where:
Base-Base interactions energy: -245.049
where: short stacking energy: -90.523
Base-Backbone interact. energy: -0.426
local terms energy: -84.330191
where:
bonds (distance) C4'-P energy: -14.283
bonds (distance) P-C4' energy: -14.519
flat angles C4'-P-C4' energy: -17.908
flat angles P-C4'-P energy: -14.409
tors. eta vs tors. theta energy: -23.211
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 293
Temperature: 1.092857
Total energy: -303.990743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.990743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.032669 (E_RNA)
where:
Base-Base interactions energy: -223.075
where: short stacking energy: -88.157
Base-Backbone interact. energy: -0.855
local terms energy: -80.102803
where:
bonds (distance) C4'-P energy: -16.242
bonds (distance) P-C4' energy: -18.618
flat angles C4'-P-C4' energy: -16.592
flat angles P-C4'-P energy: -8.759
tors. eta vs tors. theta energy: -19.892
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: 3
=====================================
Write number: 293
Temperature: 1.157143
Total energy: -309.242264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.242264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.302881 (E_RNA)
where:
Base-Base interactions energy: -224.983
where: short stacking energy: -86.703
Base-Backbone interact. energy: -0.151
local terms energy: -84.168860
where:
bonds (distance) C4'-P energy: -11.785
bonds (distance) P-C4' energy: -21.584
flat angles C4'-P-C4' energy: -18.402
flat angles P-C4'-P energy: -11.619
tors. eta vs tors. theta energy: -20.778
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: 7
=====================================
Write number: 293
Temperature: 1.221429
Total energy: -296.053416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.053416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.575443 (E_RNA)
where:
Base-Base interactions energy: -205.757
where: short stacking energy: -77.123
Base-Backbone interact. energy: -0.869
local terms energy: -89.948935
where:
bonds (distance) C4'-P energy: -17.841
bonds (distance) P-C4' energy: -19.591
flat angles C4'-P-C4' energy: -16.156
flat angles P-C4'-P energy: -16.809
tors. eta vs tors. theta energy: -19.552
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 293
Temperature: 1.285714
Total energy: -273.660691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.660691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.008160 (E_RNA)
where:
Base-Base interactions energy: -199.459
where: short stacking energy: -83.798
Base-Backbone interact. energy: -0.673
local terms energy: -73.876089
where:
bonds (distance) C4'-P energy: -12.686
bonds (distance) P-C4' energy: -17.104
flat angles C4'-P-C4' energy: -13.748
flat angles P-C4'-P energy: -11.168
tors. eta vs tors. theta energy: -19.171
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: 8, replica: 6
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -234.572398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.572398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.200085 (E_RNA)
where:
Base-Base interactions energy: -169.672
where: short stacking energy: -61.438
Base-Backbone interact. energy: -0.246
local terms energy: -67.281653
where:
bonds (distance) C4'-P energy: -10.638
bonds (distance) P-C4' energy: -20.310
flat angles C4'-P-C4' energy: -15.169
flat angles P-C4'-P energy: -9.148
tors. eta vs tors. theta energy: -12.017
Dist. restrs. and SS energy: 2.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 294
Temperature: 0.900000
Total energy: -340.865456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.865456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.872967 (E_RNA)
where:
Base-Base interactions energy: -244.189
where: short stacking energy: -95.260
Base-Backbone interact. energy: -0.235
local terms energy: -96.448231
where:
bonds (distance) C4'-P energy: -15.236
bonds (distance) P-C4' energy: -21.604
flat angles C4'-P-C4' energy: -20.780
flat angles P-C4'-P energy: -14.658
tors. eta vs tors. theta energy: -24.172
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: 294
Temperature: 0.964286
Total energy: -320.230348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.230348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.421725 (E_RNA)
where:
Base-Base interactions energy: -227.386
where: short stacking energy: -81.619
Base-Backbone interact. energy: -0.706
local terms energy: -92.329111
where:
bonds (distance) C4'-P energy: -20.208
bonds (distance) P-C4' energy: -20.207
flat angles C4'-P-C4' energy: -15.952
flat angles P-C4'-P energy: -11.332
tors. eta vs tors. theta energy: -24.629
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: 2
=====================================
Write number: 294
Temperature: 1.028571
Total energy: -320.834853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.834853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.972976 (E_RNA)
where:
Base-Base interactions energy: -229.406
where: short stacking energy: -88.998
Base-Backbone interact. energy: -0.600
local terms energy: -90.967225
where:
bonds (distance) C4'-P energy: -17.629
bonds (distance) P-C4' energy: -17.161
flat angles C4'-P-C4' energy: -20.901
flat angles P-C4'-P energy: -13.827
tors. eta vs tors. theta energy: -21.449
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: 4
=====================================
Write number: 294
Temperature: 1.092857
Total energy: -316.172347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.172347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.309387 (E_RNA)
where:
Base-Base interactions energy: -231.184
where: short stacking energy: -88.346
Base-Backbone interact. energy: -0.378
local terms energy: -84.746851
where:
bonds (distance) C4'-P energy: -18.713
bonds (distance) P-C4' energy: -16.502
flat angles C4'-P-C4' energy: -18.498
flat angles P-C4'-P energy: -7.728
tors. eta vs tors. theta energy: -23.306
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: 294
Temperature: 1.157143
Total energy: -316.595298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.595298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.788513 (E_RNA)
where:
Base-Base interactions energy: -229.259
where: short stacking energy: -89.051
Base-Backbone interact. energy: 0.454
local terms energy: -87.984026
where:
bonds (distance) C4'-P energy: -15.471
bonds (distance) P-C4' energy: -22.520
flat angles C4'-P-C4' energy: -21.853
flat angles P-C4'-P energy: -10.270
tors. eta vs tors. theta energy: -17.870
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: 7
=====================================
Write number: 294
Temperature: 1.221429
Total energy: -293.151614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.151614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.573146 (E_RNA)
where:
Base-Base interactions energy: -209.766
where: short stacking energy: -76.034
Base-Backbone interact. energy: -0.388
local terms energy: -83.419452
where:
bonds (distance) C4'-P energy: -13.697
bonds (distance) P-C4' energy: -14.500
flat angles C4'-P-C4' energy: -19.828
flat angles P-C4'-P energy: -16.835
tors. eta vs tors. theta energy: -18.559
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: 8
=====================================
Write number: 294
Temperature: 1.285714
Total energy: -268.912124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.912124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.107275 (E_RNA)
where:
Base-Base interactions energy: -193.560
where: short stacking energy: -77.594
Base-Backbone interact. energy: -0.363
local terms energy: -75.183940
where:
bonds (distance) C4'-P energy: -11.213
bonds (distance) P-C4' energy: -18.977
flat angles C4'-P-C4' energy: -16.317
flat angles P-C4'-P energy: -10.258
tors. eta vs tors. theta energy: -18.419
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: 8, replica: 6
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -230.666838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.666838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.580857 (E_RNA)
where:
Base-Base interactions energy: -166.671
where: short stacking energy: -54.577
Base-Backbone interact. energy: -0.491
local terms energy: -66.418991
where:
bonds (distance) C4'-P energy: -8.815
bonds (distance) P-C4' energy: -18.016
flat angles C4'-P-C4' energy: -11.413
flat angles P-C4'-P energy: -11.311
tors. eta vs tors. theta energy: -16.864
Dist. restrs. and SS energy: 2.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -344.453279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.453279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.732414 (E_RNA)
where:
Base-Base interactions energy: -241.884
where: short stacking energy: -91.980
Base-Backbone interact. energy: -0.364
local terms energy: -102.485277
where:
bonds (distance) C4'-P energy: -21.053
bonds (distance) P-C4' energy: -21.834
flat angles C4'-P-C4' energy: -20.642
flat angles P-C4'-P energy: -14.295
tors. eta vs tors. theta energy: -24.661
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 295
Temperature: 0.964286
Total energy: -320.482798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.482798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.711104 (E_RNA)
where:
Base-Base interactions energy: -231.242
where: short stacking energy: -90.456
Base-Backbone interact. energy: -0.262
local terms energy: -89.207596
where:
bonds (distance) C4'-P energy: -18.627
bonds (distance) P-C4' energy: -16.704
flat angles C4'-P-C4' energy: -18.602
flat angles P-C4'-P energy: -16.108
tors. eta vs tors. theta energy: -19.166
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: 2
=====================================
Write number: 295
Temperature: 1.028571
Total energy: -326.909194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.909194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.983505 (E_RNA)
where:
Base-Base interactions energy: -240.908
where: short stacking energy: -91.271
Base-Backbone interact. energy: 1.345
local terms energy: -87.420673
where:
bonds (distance) C4'-P energy: -16.750
bonds (distance) P-C4' energy: -17.351
flat angles C4'-P-C4' energy: -21.960
flat angles P-C4'-P energy: -9.001
tors. eta vs tors. theta energy: -22.358
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: 3
=====================================
Write number: 295
Temperature: 1.092857
Total energy: -324.637355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.637355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.801287 (E_RNA)
where:
Base-Base interactions energy: -229.648
where: short stacking energy: -93.948
Base-Backbone interact. energy: -0.403
local terms energy: -94.750270
where:
bonds (distance) C4'-P energy: -17.977
bonds (distance) P-C4' energy: -23.709
flat angles C4'-P-C4' energy: -20.182
flat angles P-C4'-P energy: -8.849
tors. eta vs tors. theta energy: -24.034
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: 5, replica: 4
=====================================
Write number: 295
Temperature: 1.157143
Total energy: -307.720634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.720634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.976494 (E_RNA)
where:
Base-Base interactions energy: -226.577
where: short stacking energy: -81.756
Base-Backbone interact. energy: 0.358
local terms energy: -81.758032
where:
bonds (distance) C4'-P energy: -15.320
bonds (distance) P-C4' energy: -15.836
flat angles C4'-P-C4' energy: -20.274
flat angles P-C4'-P energy: -7.106
tors. eta vs tors. theta energy: -23.222
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: 8
=====================================
Write number: 295
Temperature: 1.221429
Total energy: -275.604839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.604839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.567030 (E_RNA)
where:
Base-Base interactions energy: -193.439
where: short stacking energy: -75.133
Base-Backbone interact. energy: -0.648
local terms energy: -82.479935
where:
bonds (distance) C4'-P energy: -16.868
bonds (distance) P-C4' energy: -10.930
flat angles C4'-P-C4' energy: -17.893
flat angles P-C4'-P energy: -16.092
tors. eta vs tors. theta energy: -20.697
Dist. restrs. and SS energy: 0.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 295
Temperature: 1.285714
Total energy: -263.487180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.487180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.578401 (E_RNA)
where:
Base-Base interactions energy: -175.562
where: short stacking energy: -64.418
Base-Backbone interact. energy: -0.323
local terms energy: -87.692929
where:
bonds (distance) C4'-P energy: -17.224
bonds (distance) P-C4' energy: -16.413
flat angles C4'-P-C4' energy: -19.625
flat angles P-C4'-P energy: -16.624
tors. eta vs tors. theta energy: -17.807
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: 6
=====================================
Write number: 295
Temperature: 1.350000
Total energy: -219.815986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.815986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.179924 (E_RNA)
where:
Base-Base interactions energy: -165.165
where: short stacking energy: -53.099
Base-Backbone interact. energy: -0.331
local terms energy: -55.683491
where:
bonds (distance) C4'-P energy: -9.961
bonds (distance) P-C4' energy: -18.754
flat angles C4'-P-C4' energy: -9.476
flat angles P-C4'-P energy: -6.609
tors. eta vs tors. theta energy: -10.884
Dist. restrs. and SS energy: 1.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -345.169190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.169190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.206652 (E_RNA)
where:
Base-Base interactions energy: -256.695
where: short stacking energy: -100.332
Base-Backbone interact. energy: -0.300
local terms energy: -88.211636
where:
bonds (distance) C4'-P energy: -18.176
bonds (distance) P-C4' energy: -17.311
flat angles C4'-P-C4' energy: -21.509
flat angles P-C4'-P energy: -9.112
tors. eta vs tors. theta energy: -22.104
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: 296
Temperature: 0.964286
Total energy: -324.392502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.392502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.456759 (E_RNA)
where:
Base-Base interactions energy: -234.958
where: short stacking energy: -89.525
Base-Backbone interact. energy: -1.334
local terms energy: -88.164083
where:
bonds (distance) C4'-P energy: -19.948
bonds (distance) P-C4' energy: -16.129
flat angles C4'-P-C4' energy: -18.984
flat angles P-C4'-P energy: -11.886
tors. eta vs tors. theta energy: -21.217
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: 3
=====================================
Write number: 296
Temperature: 1.028571
Total energy: -330.432648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.432648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.530956 (E_RNA)
where:
Base-Base interactions energy: -242.024
where: short stacking energy: -94.253
Base-Backbone interact. energy: 0.810
local terms energy: -89.316123
where:
bonds (distance) C4'-P energy: -15.544
bonds (distance) P-C4' energy: -19.062
flat angles C4'-P-C4' energy: -19.928
flat angles P-C4'-P energy: -11.792
tors. eta vs tors. theta energy: -22.990
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: 296
Temperature: 1.092857
Total energy: -323.887092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.887092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.957126 (E_RNA)
where:
Base-Base interactions energy: -237.457
where: short stacking energy: -90.902
Base-Backbone interact. energy: 0.992
local terms energy: -87.491762
where:
bonds (distance) C4'-P energy: -16.974
bonds (distance) P-C4' energy: -18.042
flat angles C4'-P-C4' energy: -21.493
flat angles P-C4'-P energy: -8.626
tors. eta vs tors. theta energy: -22.357
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 296
Temperature: 1.157143
Total energy: -292.069200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.069200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.326633 (E_RNA)
where:
Base-Base interactions energy: -211.359
where: short stacking energy: -86.493
Base-Backbone interact. energy: 1.407
local terms energy: -82.374415
where:
bonds (distance) C4'-P energy: -18.424
bonds (distance) P-C4' energy: -16.630
flat angles C4'-P-C4' energy: -18.594
flat angles P-C4'-P energy: -8.914
tors. eta vs tors. theta energy: -19.813
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: 4
=====================================
Write number: 296
Temperature: 1.221429
Total energy: -321.605171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.605171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.741752 (E_RNA)
where:
Base-Base interactions energy: -230.284
where: short stacking energy: -95.603
Base-Backbone interact. energy: -1.123
local terms energy: -90.334988
where:
bonds (distance) C4'-P energy: -13.390
bonds (distance) P-C4' energy: -15.266
flat angles C4'-P-C4' energy: -22.397
flat angles P-C4'-P energy: -12.735
tors. eta vs tors. theta energy: -26.547
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 296
Temperature: 1.285714
Total energy: -282.328531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.328531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.456429 (E_RNA)
where:
Base-Base interactions energy: -203.948
where: short stacking energy: -73.760
Base-Backbone interact. energy: -0.436
local terms energy: -78.073266
where:
bonds (distance) C4'-P energy: -13.037
bonds (distance) P-C4' energy: -18.354
flat angles C4'-P-C4' energy: -16.735
flat angles P-C4'-P energy: -10.333
tors. eta vs tors. theta energy: -19.615
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: 8, replica: 6
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -236.422973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.422973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.859420 (E_RNA)
where:
Base-Base interactions energy: -163.254
where: short stacking energy: -57.576
Base-Backbone interact. energy: -0.292
local terms energy: -80.313453
where:
bonds (distance) C4'-P energy: -12.997
bonds (distance) P-C4' energy: -21.507
flat angles C4'-P-C4' energy: -21.236
flat angles P-C4'-P energy: -10.794
tors. eta vs tors. theta energy: -13.780
Dist. restrs. and SS energy: 7.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -334.912632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.912632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.166365 (E_RNA)
where:
Base-Base interactions energy: -245.129
where: short stacking energy: -98.192
Base-Backbone interact. energy: 1.060
local terms energy: -91.097437
where:
bonds (distance) C4'-P energy: -16.446
bonds (distance) P-C4' energy: -18.125
flat angles C4'-P-C4' energy: -23.390
flat angles P-C4'-P energy: -12.213
tors. eta vs tors. theta energy: -20.925
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: 3
=====================================
Write number: 297
Temperature: 0.964286
Total energy: -348.390073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.390073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.552915 (E_RNA)
where:
Base-Base interactions energy: -247.688
where: short stacking energy: -105.171
Base-Backbone interact. energy: -0.996
local terms energy: -99.869108
where:
bonds (distance) C4'-P energy: -17.591
bonds (distance) P-C4' energy: -21.841
flat angles C4'-P-C4' energy: -21.385
flat angles P-C4'-P energy: -16.492
tors. eta vs tors. theta energy: -22.560
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 297
Temperature: 1.028571
Total energy: -321.559411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.559411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.649560 (E_RNA)
where:
Base-Base interactions energy: -224.937
where: short stacking energy: -81.022
Base-Backbone interact. energy: -0.030
local terms energy: -96.682322
where:
bonds (distance) C4'-P energy: -21.832
bonds (distance) P-C4' energy: -17.540
flat angles C4'-P-C4' energy: -19.028
flat angles P-C4'-P energy: -15.066
tors. eta vs tors. theta energy: -23.216
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: 2
=====================================
Write number: 297
Temperature: 1.092857
Total energy: -326.175688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.175688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.203701 (E_RNA)
where:
Base-Base interactions energy: -231.317
where: short stacking energy: -90.816
Base-Backbone interact. energy: -0.468
local terms energy: -94.419048
where:
bonds (distance) C4'-P energy: -16.666
bonds (distance) P-C4' energy: -21.747
flat angles C4'-P-C4' energy: -21.655
flat angles P-C4'-P energy: -10.714
tors. eta vs tors. theta energy: -23.639
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: 8
=====================================
Write number: 297
Temperature: 1.157143
Total energy: -307.707753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.707753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.838122 (E_RNA)
where:
Base-Base interactions energy: -219.497
where: short stacking energy: -84.352
Base-Backbone interact. energy: 0.539
local terms energy: -88.879849
where:
bonds (distance) C4'-P energy: -18.825
bonds (distance) P-C4' energy: -17.313
flat angles C4'-P-C4' energy: -21.320
flat angles P-C4'-P energy: -8.680
tors. eta vs tors. theta energy: -22.742
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: 4
=====================================
Write number: 297
Temperature: 1.221429
Total energy: -296.881364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.881364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.132827 (E_RNA)
where:
Base-Base interactions energy: -206.304
where: short stacking energy: -77.781
Base-Backbone interact. energy: -0.670
local terms energy: -90.159236
where:
bonds (distance) C4'-P energy: -17.625
bonds (distance) P-C4' energy: -16.531
flat angles C4'-P-C4' energy: -20.437
flat angles P-C4'-P energy: -12.898
tors. eta vs tors. theta energy: -22.669
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: 7
=====================================
Write number: 297
Temperature: 1.285714
Total energy: -279.446557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.446557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.567826 (E_RNA)
where:
Base-Base interactions energy: -205.972
where: short stacking energy: -79.172
Base-Backbone interact. energy: -0.581
local terms energy: -73.014545
where:
bonds (distance) C4'-P energy: -12.131
bonds (distance) P-C4' energy: -13.017
flat angles C4'-P-C4' energy: -20.564
flat angles P-C4'-P energy: -9.803
tors. eta vs tors. theta energy: -17.500
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: 8, replica: 6
=====================================
Write number: 297
Temperature: 1.350000
Total energy: -224.875788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.875788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.685000 (E_RNA)
where:
Base-Base interactions energy: -161.065
where: short stacking energy: -62.265
Base-Backbone interact. energy: -0.500
local terms energy: -70.119420
where:
bonds (distance) C4'-P energy: -17.841
bonds (distance) P-C4' energy: -12.949
flat angles C4'-P-C4' energy: -16.577
flat angles P-C4'-P energy: -10.470
tors. eta vs tors. theta energy: -12.283
Dist. restrs. and SS energy: 6.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -331.918601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.918601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.096004 (E_RNA)
where:
Base-Base interactions energy: -237.495
where: short stacking energy: -95.590
Base-Backbone interact. energy: -0.481
local terms energy: -94.120078
where:
bonds (distance) C4'-P energy: -14.384
bonds (distance) P-C4' energy: -19.645
flat angles C4'-P-C4' energy: -21.307
flat angles P-C4'-P energy: -17.406
tors. eta vs tors. theta energy: -21.379
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: 2, replica: 1
=====================================
Write number: 298
Temperature: 0.964286
Total energy: -339.403085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.403085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.529603 (E_RNA)
where:
Base-Base interactions energy: -242.891
where: short stacking energy: -103.102
Base-Backbone interact. energy: -0.980
local terms energy: -95.659014
where:
bonds (distance) C4'-P energy: -20.142
bonds (distance) P-C4' energy: -17.372
flat angles C4'-P-C4' energy: -23.697
flat angles P-C4'-P energy: -10.552
tors. eta vs tors. theta energy: -23.897
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: 3, replica: 2
=====================================
Write number: 298
Temperature: 1.028571
Total energy: -323.445412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.445412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.526221 (E_RNA)
where:
Base-Base interactions energy: -236.730
where: short stacking energy: -90.141
Base-Backbone interact. energy: -0.678
local terms energy: -86.118295
where:
bonds (distance) C4'-P energy: -16.204
bonds (distance) P-C4' energy: -19.903
flat angles C4'-P-C4' energy: -14.758
flat angles P-C4'-P energy: -12.172
tors. eta vs tors. theta energy: -23.082
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 298
Temperature: 1.092857
Total energy: -311.203917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.203917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.446455 (E_RNA)
where:
Base-Base interactions energy: -226.571
where: short stacking energy: -91.564
Base-Backbone interact. energy: -0.091
local terms energy: -84.784025
where:
bonds (distance) C4'-P energy: -17.790
bonds (distance) P-C4' energy: -13.797
flat angles C4'-P-C4' energy: -18.029
flat angles P-C4'-P energy: -10.370
tors. eta vs tors. theta energy: -24.798
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: 8
=====================================
Write number: 298
Temperature: 1.157143
Total energy: -304.119995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.119995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.491571 (E_RNA)
where:
Base-Base interactions energy: -211.269
where: short stacking energy: -79.893
Base-Backbone interact. energy: -0.437
local terms energy: -92.785771
where:
bonds (distance) C4'-P energy: -18.878
bonds (distance) P-C4' energy: -21.925
flat angles C4'-P-C4' energy: -17.614
flat angles P-C4'-P energy: -12.602
tors. eta vs tors. theta energy: -21.766
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 298
Temperature: 1.221429
Total energy: -302.222633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.222633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.467723 (E_RNA)
where:
Base-Base interactions energy: -213.349
where: short stacking energy: -86.677
Base-Backbone interact. energy: -0.075
local terms energy: -89.043402
where:
bonds (distance) C4'-P energy: -19.500
bonds (distance) P-C4' energy: -18.596
flat angles C4'-P-C4' energy: -18.253
flat angles P-C4'-P energy: -9.116
tors. eta vs tors. theta energy: -23.578
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: 7, replica: 6
=====================================
Write number: 298
Temperature: 1.285714
Total energy: -235.081041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.081041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.897998 (E_RNA)
where:
Base-Base interactions energy: -169.629
where: short stacking energy: -62.764
Base-Backbone interact. energy: -0.383
local terms energy: -69.886549
where:
bonds (distance) C4'-P energy: -16.210
bonds (distance) P-C4' energy: -15.233
flat angles C4'-P-C4' energy: -12.867
flat angles P-C4'-P energy: -15.645
tors. eta vs tors. theta energy: -9.933
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: 8, replica: 7
=====================================
Write number: 298
Temperature: 1.350000
Total energy: -267.052345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.052345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.193009 (E_RNA)
where:
Base-Base interactions energy: -185.658
where: short stacking energy: -65.767
Base-Backbone interact. energy: -0.573
local terms energy: -80.961598
where:
bonds (distance) C4'-P energy: -18.415
bonds (distance) P-C4' energy: -23.445
flat angles C4'-P-C4' energy: -19.205
flat angles P-C4'-P energy: -3.137
tors. eta vs tors. theta energy: -16.760
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: 1, replica: 3
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -330.725295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.725295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.156388 (E_RNA)
where:
Base-Base interactions energy: -242.544
where: short stacking energy: -97.122
Base-Backbone interact. energy: -0.289
local terms energy: -88.322954
where:
bonds (distance) C4'-P energy: -15.795
bonds (distance) P-C4' energy: -15.694
flat angles C4'-P-C4' energy: -22.106
flat angles P-C4'-P energy: -13.880
tors. eta vs tors. theta energy: -20.848
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 299
Temperature: 0.964286
Total energy: -330.436710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.436710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.454277 (E_RNA)
where:
Base-Base interactions energy: -234.543
where: short stacking energy: -95.281
Base-Backbone interact. energy: -0.310
local terms energy: -95.601530
where:
bonds (distance) C4'-P energy: -16.676
bonds (distance) P-C4' energy: -21.231
flat angles C4'-P-C4' energy: -19.639
flat angles P-C4'-P energy: -12.805
tors. eta vs tors. theta energy: -25.250
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: 299
Temperature: 1.028571
Total energy: -331.544505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.544505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.703836 (E_RNA)
where:
Base-Base interactions energy: -243.020
where: short stacking energy: -85.271
Base-Backbone interact. energy: 0.996
local terms energy: -89.680307
where:
bonds (distance) C4'-P energy: -19.566
bonds (distance) P-C4' energy: -16.921
flat angles C4'-P-C4' energy: -19.680
flat angles P-C4'-P energy: -12.613
tors. eta vs tors. theta energy: -20.900
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: 8
=====================================
Write number: 299
Temperature: 1.092857
Total energy: -310.519948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.519948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.810413 (E_RNA)
where:
Base-Base interactions energy: -213.711
where: short stacking energy: -90.666
Base-Backbone interact. energy: -0.262
local terms energy: -96.837863
where:
bonds (distance) C4'-P energy: -19.836
bonds (distance) P-C4' energy: -17.254
flat angles C4'-P-C4' energy: -21.526
flat angles P-C4'-P energy: -13.779
tors. eta vs tors. theta energy: -24.443
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 299
Temperature: 1.157143
Total energy: -309.817245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.817245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.834285 (E_RNA)
where:
Base-Base interactions energy: -220.731
where: short stacking energy: -88.765
Base-Backbone interact. energy: -0.935
local terms energy: -88.168233
where:
bonds (distance) C4'-P energy: -15.221
bonds (distance) P-C4' energy: -19.890
flat angles C4'-P-C4' energy: -21.275
flat angles P-C4'-P energy: -12.061
tors. eta vs tors. theta energy: -19.721
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: 4
=====================================
Write number: 299
Temperature: 1.221429
Total energy: -315.043457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.043457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.482789 (E_RNA)
where:
Base-Base interactions energy: -230.613
where: short stacking energy: -87.804
Base-Backbone interact. energy: -0.320
local terms energy: -84.549403
where:
bonds (distance) C4'-P energy: -15.713
bonds (distance) P-C4' energy: -17.724
flat angles C4'-P-C4' energy: -17.389
flat angles P-C4'-P energy: -12.838
tors. eta vs tors. theta energy: -20.885
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 299
Temperature: 1.285714
Total energy: -246.831488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.831488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.312381 (E_RNA)
where:
Base-Base interactions energy: -165.253
where: short stacking energy: -59.287
Base-Backbone interact. energy: -0.691
local terms energy: -87.368908
where:
bonds (distance) C4'-P energy: -22.101
bonds (distance) P-C4' energy: -20.259
flat angles C4'-P-C4' energy: -20.357
flat angles P-C4'-P energy: -14.207
tors. eta vs tors. theta energy: -10.445
Dist. restrs. and SS energy: 6.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -280.722334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.722334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.061181 (E_RNA)
where:
Base-Base interactions energy: -215.182
where: short stacking energy: -69.149
Base-Backbone interact. energy: 1.162
local terms energy: -67.041105
where:
bonds (distance) C4'-P energy: -8.591
bonds (distance) P-C4' energy: -21.517
flat angles C4'-P-C4' energy: -14.887
flat angles P-C4'-P energy: -5.453
tors. eta vs tors. theta energy: -16.592
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: 2
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -334.107140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.107140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.207616 (E_RNA)
where:
Base-Base interactions energy: -238.075
where: short stacking energy: -94.247
Base-Backbone interact. energy: -0.657
local terms energy: -95.475949
where:
bonds (distance) C4'-P energy: -16.925
bonds (distance) P-C4' energy: -19.620
flat angles C4'-P-C4' energy: -21.090
flat angles P-C4'-P energy: -15.421
tors. eta vs tors. theta energy: -22.420
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: 3
=====================================
Write number: 300
Temperature: 0.964286
Total energy: -336.898487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.898487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.990618 (E_RNA)
where:
Base-Base interactions energy: -242.634
where: short stacking energy: -101.798
Base-Backbone interact. energy: -0.576
local terms energy: -93.780922
where:
bonds (distance) C4'-P energy: -13.048
bonds (distance) P-C4' energy: -16.964
flat angles C4'-P-C4' energy: -23.833
flat angles P-C4'-P energy: -14.076
tors. eta vs tors. theta energy: -25.860
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: 1
=====================================
Write number: 300
Temperature: 1.028571
Total energy: -329.795173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.795173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.890166 (E_RNA)
where:
Base-Base interactions energy: -244.238
where: short stacking energy: -86.645
Base-Backbone interact. energy: -0.435
local terms energy: -85.217237
where:
bonds (distance) C4'-P energy: -16.657
bonds (distance) P-C4' energy: -12.921
flat angles C4'-P-C4' energy: -18.655
flat angles P-C4'-P energy: -13.231
tors. eta vs tors. theta energy: -23.754
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: 300
Temperature: 1.092857
Total energy: -309.172144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.172144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.222347 (E_RNA)
where:
Base-Base interactions energy: -218.790
where: short stacking energy: -89.331
Base-Backbone interact. energy: -0.141
local terms energy: -90.291613
where:
bonds (distance) C4'-P energy: -20.686
bonds (distance) P-C4' energy: -14.586
flat angles C4'-P-C4' energy: -18.532
flat angles P-C4'-P energy: -12.511
tors. eta vs tors. theta energy: -23.977
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: 4
=====================================
Write number: 300
Temperature: 1.157143
Total energy: -305.494198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.494198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.633320 (E_RNA)
where:
Base-Base interactions energy: -216.546
where: short stacking energy: -79.321
Base-Backbone interact. energy: -0.161
local terms energy: -88.926544
where:
bonds (distance) C4'-P energy: -18.105
bonds (distance) P-C4' energy: -19.568
flat angles C4'-P-C4' energy: -14.690
flat angles P-C4'-P energy: -13.576
tors. eta vs tors. theta energy: -22.986
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: 5
=====================================
Write number: 300
Temperature: 1.221429
Total energy: -303.242073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.242073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.360526 (E_RNA)
where:
Base-Base interactions energy: -222.720
where: short stacking energy: -87.331
Base-Backbone interact. energy: -1.233
local terms energy: -79.407676
where:
bonds (distance) C4'-P energy: -9.756
bonds (distance) P-C4' energy: -15.303
flat angles C4'-P-C4' energy: -17.814
flat angles P-C4'-P energy: -10.068
tors. eta vs tors. theta energy: -26.466
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: 7
=====================================
Write number: 300
Temperature: 1.285714
Total energy: -267.395827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.395827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.505082 (E_RNA)
where:
Base-Base interactions energy: -185.629
where: short stacking energy: -63.636
Base-Backbone interact. energy: -0.444
local terms energy: -81.432321
where:
bonds (distance) C4'-P energy: -15.390
bonds (distance) P-C4' energy: -14.246
flat angles C4'-P-C4' energy: -17.102
flat angles P-C4'-P energy: -18.506
tors. eta vs tors. theta energy: -16.188
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: 6
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -227.743570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.743570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.940766 (E_RNA)
where:
Base-Base interactions energy: -168.286
where: short stacking energy: -66.987
Base-Backbone interact. energy: -0.207
local terms energy: -69.447694
where:
bonds (distance) C4'-P energy: -12.268
bonds (distance) P-C4' energy: -13.772
flat angles C4'-P-C4' energy: -17.678
flat angles P-C4'-P energy: -10.276
tors. eta vs tors. theta energy: -15.454
Dist. restrs. and SS energy: 10.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 301
Temperature: 0.900000
Total energy: -329.475030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.475030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.488538 (E_RNA)
where:
Base-Base interactions energy: -243.929
where: short stacking energy: -98.076
Base-Backbone interact. energy: -0.315
local terms energy: -85.243748
where:
bonds (distance) C4'-P energy: -14.834
bonds (distance) P-C4' energy: -18.142
flat angles C4'-P-C4' energy: -18.122
flat angles P-C4'-P energy: -10.081
tors. eta vs tors. theta energy: -24.064
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: 3
=====================================
Write number: 301
Temperature: 0.964286
Total energy: -328.196367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.196367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.199488 (E_RNA)
where:
Base-Base interactions energy: -232.807
where: short stacking energy: -97.174
Base-Backbone interact. energy: -0.245
local terms energy: -95.147704
where:
bonds (distance) C4'-P energy: -15.278
bonds (distance) P-C4' energy: -21.672
flat angles C4'-P-C4' energy: -18.187
flat angles P-C4'-P energy: -14.547
tors. eta vs tors. theta energy: -25.464
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: 301
Temperature: 1.028571
Total energy: -321.269784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.269784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.325928 (E_RNA)
where:
Base-Base interactions energy: -231.280
where: short stacking energy: -83.999
Base-Backbone interact. energy: 0.196
local terms energy: -90.242220
where:
bonds (distance) C4'-P energy: -20.866
bonds (distance) P-C4' energy: -17.765
flat angles C4'-P-C4' energy: -20.447
flat angles P-C4'-P energy: -10.474
tors. eta vs tors. theta energy: -20.690
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: 4
=====================================
Write number: 301
Temperature: 1.092857
Total energy: -305.713484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.713484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.267175 (E_RNA)
where:
Base-Base interactions energy: -227.925
where: short stacking energy: -89.883
Base-Backbone interact. energy: -0.233
local terms energy: -78.109634
where:
bonds (distance) C4'-P energy: -10.532
bonds (distance) P-C4' energy: -15.770
flat angles C4'-P-C4' energy: -16.905
flat angles P-C4'-P energy: -10.261
tors. eta vs tors. theta energy: -24.642
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 301
Temperature: 1.157143
Total energy: -298.481737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.481737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.559060 (E_RNA)
where:
Base-Base interactions energy: -218.408
where: short stacking energy: -86.987
Base-Backbone interact. energy: 3.868
local terms energy: -84.019528
where:
bonds (distance) C4'-P energy: -15.179
bonds (distance) P-C4' energy: -14.963
flat angles C4'-P-C4' energy: -20.973
flat angles P-C4'-P energy: -11.443
tors. eta vs tors. theta energy: -21.462
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: 5
=====================================
Write number: 301
Temperature: 1.221429
Total energy: -286.873816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.873816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.217624 (E_RNA)
where:
Base-Base interactions energy: -216.410
where: short stacking energy: -86.101
Base-Backbone interact. energy: 1.583
local terms energy: -72.390845
where:
bonds (distance) C4'-P energy: -7.715
bonds (distance) P-C4' energy: -13.701
flat angles C4'-P-C4' energy: -19.067
flat angles P-C4'-P energy: -6.752
tors. eta vs tors. theta energy: -25.156
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 301
Temperature: 1.285714
Total energy: -267.717847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.717847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.810097 (E_RNA)
where:
Base-Base interactions energy: -202.699
where: short stacking energy: -64.206
Base-Backbone interact. energy: -0.360
local terms energy: -64.751319
where:
bonds (distance) C4'-P energy: -6.940
bonds (distance) P-C4' energy: -13.356
flat angles C4'-P-C4' energy: -12.791
flat angles P-C4'-P energy: -14.375
tors. eta vs tors. theta energy: -17.289
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: 8, replica: 6
=====================================
Write number: 301
Temperature: 1.350000
Total energy: -232.636414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.636414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.269438 (E_RNA)
where:
Base-Base interactions energy: -170.743
where: short stacking energy: -55.850
Base-Backbone interact. energy: -0.320
local terms energy: -65.206517
where:
bonds (distance) C4'-P energy: -10.288
bonds (distance) P-C4' energy: -13.005
flat angles C4'-P-C4' energy: -13.042
flat angles P-C4'-P energy: -16.419
tors. eta vs tors. theta energy: -12.453
Dist. restrs. and SS energy: 3.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -332.817485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.817485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.953244 (E_RNA)
where:
Base-Base interactions energy: -245.581
where: short stacking energy: -96.473
Base-Backbone interact. energy: -0.321
local terms energy: -87.050853
where:
bonds (distance) C4'-P energy: -14.453
bonds (distance) P-C4' energy: -16.364
flat angles C4'-P-C4' energy: -20.754
flat angles P-C4'-P energy: -12.193
tors. eta vs tors. theta energy: -23.287
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 302
Temperature: 0.964286
Total energy: -324.996259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.996259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.001612 (E_RNA)
where:
Base-Base interactions energy: -243.684
where: short stacking energy: -95.705
Base-Backbone interact. energy: -0.752
local terms energy: -80.565993
where:
bonds (distance) C4'-P energy: -15.766
bonds (distance) P-C4' energy: -19.151
flat angles C4'-P-C4' energy: -14.930
flat angles P-C4'-P energy: -5.066
tors. eta vs tors. theta energy: -25.653
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: 302
Temperature: 1.028571
Total energy: -312.541562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.541562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.692701 (E_RNA)
where:
Base-Base interactions energy: -225.604
where: short stacking energy: -83.186
Base-Backbone interact. energy: -0.351
local terms energy: -86.737291
where:
bonds (distance) C4'-P energy: -17.219
bonds (distance) P-C4' energy: -18.097
flat angles C4'-P-C4' energy: -17.074
flat angles P-C4'-P energy: -15.430
tors. eta vs tors. theta energy: -18.918
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: 1
=====================================
Write number: 302
Temperature: 1.092857
Total energy: -318.822983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.822983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.990490 (E_RNA)
where:
Base-Base interactions energy: -227.463
where: short stacking energy: -79.656
Base-Backbone interact. energy: 0.035
local terms energy: -91.563355
where:
bonds (distance) C4'-P energy: -17.169
bonds (distance) P-C4' energy: -18.716
flat angles C4'-P-C4' energy: -20.572
flat angles P-C4'-P energy: -13.469
tors. eta vs tors. theta energy: -21.637
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: 5
=====================================
Write number: 302
Temperature: 1.157143
Total energy: -310.492499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.492499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.651168 (E_RNA)
where:
Base-Base interactions energy: -224.554
where: short stacking energy: -89.757
Base-Backbone interact. energy: -1.259
local terms energy: -84.838327
where:
bonds (distance) C4'-P energy: -12.108
bonds (distance) P-C4' energy: -20.773
flat angles C4'-P-C4' energy: -17.388
flat angles P-C4'-P energy: -9.094
tors. eta vs tors. theta energy: -25.475
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: 8
=====================================
Write number: 302
Temperature: 1.221429
Total energy: -287.611992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.611992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.899739 (E_RNA)
where:
Base-Base interactions energy: -206.244
where: short stacking energy: -77.177
Base-Backbone interact. energy: -0.252
local terms energy: -81.403666
where:
bonds (distance) C4'-P energy: -16.300
bonds (distance) P-C4' energy: -20.273
flat angles C4'-P-C4' energy: -16.556
flat angles P-C4'-P energy: -8.831
tors. eta vs tors. theta energy: -19.444
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: 7
=====================================
Write number: 302
Temperature: 1.285714
Total energy: -273.994258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.994258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.160043 (E_RNA)
where:
Base-Base interactions energy: -206.129
where: short stacking energy: -73.705
Base-Backbone interact. energy: -1.663
local terms energy: -66.368075
where:
bonds (distance) C4'-P energy: -8.530
bonds (distance) P-C4' energy: -13.571
flat angles C4'-P-C4' energy: -17.491
flat angles P-C4'-P energy: -13.160
tors. eta vs tors. theta energy: -13.616
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: 302
Temperature: 1.350000
Total energy: -234.461422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.461422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.200730 (E_RNA)
where:
Base-Base interactions energy: -171.196
where: short stacking energy: -68.456
Base-Backbone interact. energy: 0.114
local terms energy: -68.118696
where:
bonds (distance) C4'-P energy: -8.356
bonds (distance) P-C4' energy: -16.449
flat angles C4'-P-C4' energy: -18.188
flat angles P-C4'-P energy: -9.501
tors. eta vs tors. theta energy: -15.624
Dist. restrs. and SS energy: 4.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 303
Temperature: 0.900000
Total energy: -326.428940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.428940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.486113 (E_RNA)
where:
Base-Base interactions energy: -233.444
where: short stacking energy: -91.421
Base-Backbone interact. energy: 2.659
local terms energy: -95.701387
where:
bonds (distance) C4'-P energy: -18.101
bonds (distance) P-C4' energy: -20.191
flat angles C4'-P-C4' energy: -19.817
flat angles P-C4'-P energy: -15.863
tors. eta vs tors. theta energy: -21.730
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: 2
=====================================
Write number: 303
Temperature: 0.964286
Total energy: -329.290654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.290654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.380088 (E_RNA)
where:
Base-Base interactions energy: -243.403
where: short stacking energy: -91.487
Base-Backbone interact. energy: -0.356
local terms energy: -85.621518
where:
bonds (distance) C4'-P energy: -15.927
bonds (distance) P-C4' energy: -16.143
flat angles C4'-P-C4' energy: -21.402
flat angles P-C4'-P energy: -9.370
tors. eta vs tors. theta energy: -22.779
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 303
Temperature: 1.028571
Total energy: -305.984320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.984320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.022774 (E_RNA)
where:
Base-Base interactions energy: -216.768
where: short stacking energy: -74.300
Base-Backbone interact. energy: -0.215
local terms energy: -89.040318
where:
bonds (distance) C4'-P energy: -17.323
bonds (distance) P-C4' energy: -18.822
flat angles C4'-P-C4' energy: -19.900
flat angles P-C4'-P energy: -15.989
tors. eta vs tors. theta energy: -17.006
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 303
Temperature: 1.092857
Total energy: -318.339832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.339832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.497796 (E_RNA)
where:
Base-Base interactions energy: -225.531
where: short stacking energy: -91.097
Base-Backbone interact. energy: -0.241
local terms energy: -92.725309
where:
bonds (distance) C4'-P energy: -18.742
bonds (distance) P-C4' energy: -20.203
flat angles C4'-P-C4' energy: -14.731
flat angles P-C4'-P energy: -15.240
tors. eta vs tors. theta energy: -23.809
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 303
Temperature: 1.157143
Total energy: -326.195656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.195656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.350491 (E_RNA)
where:
Base-Base interactions energy: -230.484
where: short stacking energy: -91.470
Base-Backbone interact. energy: -1.234
local terms energy: -94.632669
where:
bonds (distance) C4'-P energy: -18.984
bonds (distance) P-C4' energy: -19.949
flat angles C4'-P-C4' energy: -18.545
flat angles P-C4'-P energy: -14.104
tors. eta vs tors. theta energy: -23.051
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: 8
=====================================
Write number: 303
Temperature: 1.221429
Total energy: -288.352595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.352595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.527487 (E_RNA)
where:
Base-Base interactions energy: -218.577
where: short stacking energy: -83.179
Base-Backbone interact. energy: 0.197
local terms energy: -70.147377
where:
bonds (distance) C4'-P energy: -15.209
bonds (distance) P-C4' energy: -15.693
flat angles C4'-P-C4' energy: -10.752
flat angles P-C4'-P energy: -10.005
tors. eta vs tors. theta energy: -18.489
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: 7
=====================================
Write number: 303
Temperature: 1.285714
Total energy: -288.662887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.662887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.744835 (E_RNA)
where:
Base-Base interactions energy: -203.225
where: short stacking energy: -72.214
Base-Backbone interact. energy: -0.665
local terms energy: -84.854685
where:
bonds (distance) C4'-P energy: -18.813
bonds (distance) P-C4' energy: -16.307
flat angles C4'-P-C4' energy: -19.336
flat angles P-C4'-P energy: -12.985
tors. eta vs tors. theta energy: -17.414
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: 6
=====================================
Write number: 303
Temperature: 1.350000
Total energy: -246.847983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.847983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.229150 (E_RNA)
where:
Base-Base interactions energy: -172.947
where: short stacking energy: -62.053
Base-Backbone interact. energy: -0.342
local terms energy: -77.939600
where:
bonds (distance) C4'-P energy: -14.256
bonds (distance) P-C4' energy: -16.419
flat angles C4'-P-C4' energy: -15.950
flat angles P-C4'-P energy: -15.063
tors. eta vs tors. theta energy: -16.252
Dist. restrs. and SS energy: 4.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -343.273834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.273834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.368132 (E_RNA)
where:
Base-Base interactions energy: -240.551
where: short stacking energy: -103.476
Base-Backbone interact. energy: -1.183
local terms energy: -101.633508
where:
bonds (distance) C4'-P energy: -20.104
bonds (distance) P-C4' energy: -20.666
flat angles C4'-P-C4' energy: -18.615
flat angles P-C4'-P energy: -16.425
tors. eta vs tors. theta energy: -25.824
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 304
Temperature: 0.964286
Total energy: -327.581279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.581279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.766465 (E_RNA)
where:
Base-Base interactions energy: -230.547
where: short stacking energy: -85.280
Base-Backbone interact. energy: 0.654
local terms energy: -97.873215
where:
bonds (distance) C4'-P energy: -17.555
bonds (distance) P-C4' energy: -23.241
flat angles C4'-P-C4' energy: -20.891
flat angles P-C4'-P energy: -14.468
tors. eta vs tors. theta energy: -21.719
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 304
Temperature: 1.028571
Total energy: -319.040649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.040649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.227014 (E_RNA)
where:
Base-Base interactions energy: -232.990
where: short stacking energy: -92.410
Base-Backbone interact. energy: -0.351
local terms energy: -85.885362
where:
bonds (distance) C4'-P energy: -18.085
bonds (distance) P-C4' energy: -17.544
flat angles C4'-P-C4' energy: -12.460
flat angles P-C4'-P energy: -12.687
tors. eta vs tors. theta energy: -25.109
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 304
Temperature: 1.092857
Total energy: -293.879183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.879183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.284175 (E_RNA)
where:
Base-Base interactions energy: -211.157
where: short stacking energy: -79.979
Base-Backbone interact. energy: -0.178
local terms energy: -82.948636
where:
bonds (distance) C4'-P energy: -11.188
bonds (distance) P-C4' energy: -20.743
flat angles C4'-P-C4' energy: -19.545
flat angles P-C4'-P energy: -14.925
tors. eta vs tors. theta energy: -16.548
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: 5, replica: 8
=====================================
Write number: 304
Temperature: 1.157143
Total energy: -288.894543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.894543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.044985 (E_RNA)
where:
Base-Base interactions energy: -209.231
where: short stacking energy: -76.232
Base-Backbone interact. energy: 0.034
local terms energy: -79.847625
where:
bonds (distance) C4'-P energy: -19.595
bonds (distance) P-C4' energy: -18.462
flat angles C4'-P-C4' energy: -15.105
flat angles P-C4'-P energy: -10.572
tors. eta vs tors. theta energy: -16.113
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: 1
=====================================
Write number: 304
Temperature: 1.221429
Total energy: -308.013518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.013518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.365215 (E_RNA)
where:
Base-Base interactions energy: -217.078
where: short stacking energy: -82.320
Base-Backbone interact. energy: -0.479
local terms energy: -90.808034
where:
bonds (distance) C4'-P energy: -19.372
bonds (distance) P-C4' energy: -18.688
flat angles C4'-P-C4' energy: -19.132
flat angles P-C4'-P energy: -10.930
tors. eta vs tors. theta energy: -22.686
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: 7
=====================================
Write number: 304
Temperature: 1.285714
Total energy: -290.320146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.320146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.525237 (E_RNA)
where:
Base-Base interactions energy: -209.240
where: short stacking energy: -78.581
Base-Backbone interact. energy: 0.487
local terms energy: -81.772003
where:
bonds (distance) C4'-P energy: -14.684
bonds (distance) P-C4' energy: -17.695
flat angles C4'-P-C4' energy: -19.740
flat angles P-C4'-P energy: -11.764
tors. eta vs tors. theta energy: -17.889
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 304
Temperature: 1.350000
Total energy: -196.125274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.125274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.245959 (E_RNA)
where:
Base-Base interactions energy: -142.557
where: short stacking energy: -49.498
Base-Backbone interact. energy: -1.151
local terms energy: -62.538097
where:
bonds (distance) C4'-P energy: -12.217
bonds (distance) P-C4' energy: -13.248
flat angles C4'-P-C4' energy: -16.866
flat angles P-C4'-P energy: -7.082
tors. eta vs tors. theta energy: -13.124
Dist. restrs. and SS energy: 10.121 (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: 2
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -351.400625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.400625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.400625 (E_RNA)
where:
Base-Base interactions energy: -248.861
where: short stacking energy: -100.587
Base-Backbone interact. energy: -1.194
local terms energy: -101.345040
where:
bonds (distance) C4'-P energy: -19.384
bonds (distance) P-C4' energy: -22.127
flat angles C4'-P-C4' energy: -18.171
flat angles P-C4'-P energy: -16.582
tors. eta vs tors. theta energy: -25.080
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: 305
Temperature: 0.964286
Total energy: -325.812727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.812727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.856368 (E_RNA)
where:
Base-Base interactions energy: -223.511
where: short stacking energy: -90.247
Base-Backbone interact. energy: -0.304
local terms energy: -102.041064
where:
bonds (distance) C4'-P energy: -19.551
bonds (distance) P-C4' energy: -22.821
flat angles C4'-P-C4' energy: -19.553
flat angles P-C4'-P energy: -15.608
tors. eta vs tors. theta energy: -24.509
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: 3
=====================================
Write number: 305
Temperature: 1.028571
Total energy: -319.384936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.384936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.418997 (E_RNA)
where:
Base-Base interactions energy: -237.013
where: short stacking energy: -93.674
Base-Backbone interact. energy: -0.299
local terms energy: -82.106827
where:
bonds (distance) C4'-P energy: -13.201
bonds (distance) P-C4' energy: -14.778
flat angles C4'-P-C4' energy: -19.810
flat angles P-C4'-P energy: -12.043
tors. eta vs tors. theta energy: -22.276
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: 4, replica: 8
=====================================
Write number: 305
Temperature: 1.092857
Total energy: -310.601043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.601043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.794737 (E_RNA)
where:
Base-Base interactions energy: -217.298
where: short stacking energy: -90.324
Base-Backbone interact. energy: -0.593
local terms energy: -92.903422
where:
bonds (distance) C4'-P energy: -20.366
bonds (distance) P-C4' energy: -14.279
flat angles C4'-P-C4' energy: -20.505
flat angles P-C4'-P energy: -14.507
tors. eta vs tors. theta energy: -23.245
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: 5, replica: 4
=====================================
Write number: 305
Temperature: 1.157143
Total energy: -292.078526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.078526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.339365 (E_RNA)
where:
Base-Base interactions energy: -211.367
where: short stacking energy: -81.087
Base-Backbone interact. energy: -0.885
local terms energy: -80.086908
where:
bonds (distance) C4'-P energy: -13.930
bonds (distance) P-C4' energy: -18.822
flat angles C4'-P-C4' energy: -17.734
flat angles P-C4'-P energy: -12.621
tors. eta vs tors. theta energy: -16.980
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 305
Temperature: 1.221429
Total energy: -294.478371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.478371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.543588 (E_RNA)
where:
Base-Base interactions energy: -213.001
where: short stacking energy: -78.467
Base-Backbone interact. energy: -0.268
local terms energy: -81.275186
where:
bonds (distance) C4'-P energy: -17.582
bonds (distance) P-C4' energy: -15.839
flat angles C4'-P-C4' energy: -18.185
flat angles P-C4'-P energy: -10.072
tors. eta vs tors. theta energy: -19.598
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: 1
=====================================
Write number: 305
Temperature: 1.285714
Total energy: -281.020103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.020103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.066077 (E_RNA)
where:
Base-Base interactions energy: -205.668
where: short stacking energy: -80.076
Base-Backbone interact. energy: 1.371
local terms energy: -76.768839
where:
bonds (distance) C4'-P energy: -12.387
bonds (distance) P-C4' energy: -11.145
flat angles C4'-P-C4' energy: -21.468
flat angles P-C4'-P energy: -10.411
tors. eta vs tors. theta energy: -21.357
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: 6
=====================================
Write number: 305
Temperature: 1.350000
Total energy: -211.671638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.671638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.267436 (E_RNA)
where:
Base-Base interactions energy: -142.984
where: short stacking energy: -58.082
Base-Backbone interact. energy: -0.066
local terms energy: -73.217368
where:
bonds (distance) C4'-P energy: -15.546
bonds (distance) P-C4' energy: -20.449
flat angles C4'-P-C4' energy: -18.330
flat angles P-C4'-P energy: -9.130
tors. eta vs tors. theta energy: -9.763
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: 5
=====================================
Write number: 306
Temperature: 0.900000
Total energy: -336.786744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.786744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.849891 (E_RNA)
where:
Base-Base interactions energy: -238.835
where: short stacking energy: -90.394
Base-Backbone interact. energy: -0.483
local terms energy: -97.531197
where:
bonds (distance) C4'-P energy: -19.249
bonds (distance) P-C4' energy: -20.376
flat angles C4'-P-C4' energy: -17.206
flat angles P-C4'-P energy: -13.148
tors. eta vs tors. theta energy: -27.553
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: 2
=====================================
Write number: 306
Temperature: 0.964286
Total energy: -336.464350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.464350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.577902 (E_RNA)
where:
Base-Base interactions energy: -240.666
where: short stacking energy: -96.386
Base-Backbone interact. energy: -0.679
local terms energy: -95.232948
where:
bonds (distance) C4'-P energy: -17.443
bonds (distance) P-C4' energy: -19.403
flat angles C4'-P-C4' energy: -16.454
flat angles P-C4'-P energy: -15.730
tors. eta vs tors. theta energy: -26.203
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: 8
=====================================
Write number: 306
Temperature: 1.028571
Total energy: -313.372994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.372994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.372994 (E_RNA)
where:
Base-Base interactions energy: -225.797
where: short stacking energy: -88.201
Base-Backbone interact. energy: -0.765
local terms energy: -86.810622
where:
bonds (distance) C4'-P energy: -13.908
bonds (distance) P-C4' energy: -21.429
flat angles C4'-P-C4' energy: -20.953
flat angles P-C4'-P energy: -11.017
tors. eta vs tors. theta energy: -19.504
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 306
Temperature: 1.092857
Total energy: -313.640353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.640353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.797001 (E_RNA)
where:
Base-Base interactions energy: -228.648
where: short stacking energy: -88.944
Base-Backbone interact. energy: -0.611
local terms energy: -84.537772
where:
bonds (distance) C4'-P energy: -13.293
bonds (distance) P-C4' energy: -16.019
flat angles C4'-P-C4' energy: -18.378
flat angles P-C4'-P energy: -15.701
tors. eta vs tors. theta energy: -21.147
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: 306
Temperature: 1.157143
Total energy: -284.077140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.077140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.296717 (E_RNA)
where:
Base-Base interactions energy: -203.648
where: short stacking energy: -76.071
Base-Backbone interact. energy: -0.306
local terms energy: -80.342505
where:
bonds (distance) C4'-P energy: -6.595
bonds (distance) P-C4' energy: -21.008
flat angles C4'-P-C4' energy: -21.925
flat angles P-C4'-P energy: -9.351
tors. eta vs tors. theta energy: -21.463
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: 4
=====================================
Write number: 306
Temperature: 1.221429
Total energy: -295.646021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.646021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.049292 (E_RNA)
where:
Base-Base interactions energy: -209.848
where: short stacking energy: -83.022
Base-Backbone interact. energy: -0.366
local terms energy: -85.835666
where:
bonds (distance) C4'-P energy: -13.664
bonds (distance) P-C4' energy: -19.278
flat angles C4'-P-C4' energy: -20.367
flat angles P-C4'-P energy: -11.000
tors. eta vs tors. theta energy: -21.526
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: 7, replica: 1
=====================================
Write number: 306
Temperature: 1.285714
Total energy: -289.359034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.359034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.675412 (E_RNA)
where:
Base-Base interactions energy: -204.665
where: short stacking energy: -86.606
Base-Backbone interact. energy: -0.814
local terms energy: -84.196472
where:
bonds (distance) C4'-P energy: -16.663
bonds (distance) P-C4' energy: -16.162
flat angles C4'-P-C4' energy: -11.141
flat angles P-C4'-P energy: -16.620
tors. eta vs tors. theta energy: -23.611
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: 6
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -217.637869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.637869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.722229 (E_RNA)
where:
Base-Base interactions energy: -152.728
where: short stacking energy: -65.690
Base-Backbone interact. energy: 0.025
local terms energy: -67.018527
where:
bonds (distance) C4'-P energy: -18.255
bonds (distance) P-C4' energy: -18.330
flat angles C4'-P-C4' energy: -12.330
flat angles P-C4'-P energy: -7.392
tors. eta vs tors. theta energy: -10.712
Dist. restrs. and SS energy: 2.084 (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: 5
=====================================
Write number: 307
Temperature: 0.900000
Total energy: -339.906197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.906197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.920842 (E_RNA)
where:
Base-Base interactions energy: -241.408
where: short stacking energy: -102.333
Base-Backbone interact. energy: -0.750
local terms energy: -97.763747
where:
bonds (distance) C4'-P energy: -19.439
bonds (distance) P-C4' energy: -17.269
flat angles C4'-P-C4' energy: -16.864
flat angles P-C4'-P energy: -14.526
tors. eta vs tors. theta energy: -29.665
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: 8
=====================================
Write number: 307
Temperature: 0.964286
Total energy: -331.436672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.436672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.502316 (E_RNA)
where:
Base-Base interactions energy: -229.671
where: short stacking energy: -97.978
Base-Backbone interact. energy: -0.058
local terms energy: -101.772991
where:
bonds (distance) C4'-P energy: -21.155
bonds (distance) P-C4' energy: -19.014
flat angles C4'-P-C4' energy: -22.487
flat angles P-C4'-P energy: -15.135
tors. eta vs tors. theta energy: -23.981
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: 2
=====================================
Write number: 307
Temperature: 1.028571
Total energy: -330.762126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.762126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.775988 (E_RNA)
where:
Base-Base interactions energy: -238.976
where: short stacking energy: -99.741
Base-Backbone interact. energy: -0.377
local terms energy: -91.423040
where:
bonds (distance) C4'-P energy: -17.145
bonds (distance) P-C4' energy: -17.202
flat angles C4'-P-C4' energy: -16.392
flat angles P-C4'-P energy: -15.418
tors. eta vs tors. theta energy: -25.267
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 307
Temperature: 1.092857
Total energy: -318.898380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.898380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.081327 (E_RNA)
where:
Base-Base interactions energy: -225.833
where: short stacking energy: -92.105
Base-Backbone interact. energy: -0.435
local terms energy: -92.813497
where:
bonds (distance) C4'-P energy: -16.979
bonds (distance) P-C4' energy: -19.668
flat angles C4'-P-C4' energy: -18.820
flat angles P-C4'-P energy: -14.150
tors. eta vs tors. theta energy: -23.197
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: 307
Temperature: 1.157143
Total energy: -308.420036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.420036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.797425 (E_RNA)
where:
Base-Base interactions energy: -221.636
where: short stacking energy: -92.360
Base-Backbone interact. energy: 0.093
local terms energy: -87.253804
where:
bonds (distance) C4'-P energy: -17.134
bonds (distance) P-C4' energy: -15.814
flat angles C4'-P-C4' energy: -17.942
flat angles P-C4'-P energy: -15.397
tors. eta vs tors. theta energy: -20.966
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: 6, replica: 1
=====================================
Write number: 307
Temperature: 1.221429
Total energy: -284.678904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.678904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.950403 (E_RNA)
where:
Base-Base interactions energy: -213.084
where: short stacking energy: -87.995
Base-Backbone interact. energy: -0.856
local terms energy: -71.010493
where:
bonds (distance) C4'-P energy: -12.111
bonds (distance) P-C4' energy: -16.367
flat angles C4'-P-C4' energy: -16.893
flat angles P-C4'-P energy: -4.637
tors. eta vs tors. theta energy: -21.003
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: 4
=====================================
Write number: 307
Temperature: 1.285714
Total energy: -286.406179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.406179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.523566 (E_RNA)
where:
Base-Base interactions energy: -207.470
where: short stacking energy: -73.240
Base-Backbone interact. energy: -0.805
local terms energy: -78.248356
where:
bonds (distance) C4'-P energy: -21.777
bonds (distance) P-C4' energy: -3.808
flat angles C4'-P-C4' energy: -21.003
flat angles P-C4'-P energy: -11.226
tors. eta vs tors. theta energy: -20.434
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -202.714537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.714537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.735405 (E_RNA)
where:
Base-Base interactions energy: -150.307
where: short stacking energy: -60.175
Base-Backbone interact. energy: -0.836
local terms energy: -54.592660
where:
bonds (distance) C4'-P energy: -13.717
bonds (distance) P-C4' energy: -15.624
flat angles C4'-P-C4' energy: -7.852
flat angles P-C4'-P energy: -7.740
tors. eta vs tors. theta energy: -9.660
Dist. restrs. and SS energy: 3.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -330.774608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.774608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.126849 (E_RNA)
where:
Base-Base interactions energy: -230.807
where: short stacking energy: -100.352
Base-Backbone interact. energy: -0.884
local terms energy: -99.436083
where:
bonds (distance) C4'-P energy: -15.642
bonds (distance) P-C4' energy: -22.410
flat angles C4'-P-C4' energy: -20.789
flat angles P-C4'-P energy: -15.343
tors. eta vs tors. theta energy: -25.253
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: 2, replica: 8
=====================================
Write number: 308
Temperature: 0.964286
Total energy: -327.429485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.429485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.437041 (E_RNA)
where:
Base-Base interactions energy: -232.457
where: short stacking energy: -96.715
Base-Backbone interact. energy: -0.154
local terms energy: -94.826101
where:
bonds (distance) C4'-P energy: -16.375
bonds (distance) P-C4' energy: -18.092
flat angles C4'-P-C4' energy: -22.786
flat angles P-C4'-P energy: -14.279
tors. eta vs tors. theta energy: -23.294
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: 2
=====================================
Write number: 308
Temperature: 1.028571
Total energy: -327.680297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.680297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.012241 (E_RNA)
where:
Base-Base interactions energy: -232.680
where: short stacking energy: -92.919
Base-Backbone interact. energy: -0.114
local terms energy: -95.218502
where:
bonds (distance) C4'-P energy: -14.401
bonds (distance) P-C4' energy: -20.346
flat angles C4'-P-C4' energy: -20.175
flat angles P-C4'-P energy: -17.127
tors. eta vs tors. theta energy: -23.169
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: 4, replica: 7
=====================================
Write number: 308
Temperature: 1.092857
Total energy: -310.748709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.748709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.140896 (E_RNA)
where:
Base-Base interactions energy: -219.138
where: short stacking energy: -88.092
Base-Backbone interact. energy: -0.482
local terms energy: -91.521128
where:
bonds (distance) C4'-P energy: -19.434
bonds (distance) P-C4' energy: -13.502
flat angles C4'-P-C4' energy: -17.623
flat angles P-C4'-P energy: -16.982
tors. eta vs tors. theta energy: -23.980
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 308
Temperature: 1.157143
Total energy: -275.127299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.127299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.593482 (E_RNA)
where:
Base-Base interactions energy: -194.551
where: short stacking energy: -74.570
Base-Backbone interact. energy: -0.953
local terms energy: -80.089315
where:
bonds (distance) C4'-P energy: -11.581
bonds (distance) P-C4' energy: -19.700
flat angles C4'-P-C4' energy: -15.889
flat angles P-C4'-P energy: -13.703
tors. eta vs tors. theta energy: -19.218
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: 6, replica: 3
=====================================
Write number: 308
Temperature: 1.221429
Total energy: -281.837204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.837204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.084194 (E_RNA)
where:
Base-Base interactions energy: -209.437
where: short stacking energy: -77.749
Base-Backbone interact. energy: -0.130
local terms energy: -72.517049
where:
bonds (distance) C4'-P energy: -7.788
bonds (distance) P-C4' energy: -12.337
flat angles C4'-P-C4' energy: -22.436
flat angles P-C4'-P energy: -12.966
tors. eta vs tors. theta energy: -16.991
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 308
Temperature: 1.285714
Total energy: -214.290819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.290819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.753443 (E_RNA)
where:
Base-Base interactions energy: -154.222
where: short stacking energy: -50.044
Base-Backbone interact. energy: 0.058
local terms energy: -62.589533
where:
bonds (distance) C4'-P energy: -14.364
bonds (distance) P-C4' energy: -19.064
flat angles C4'-P-C4' energy: -13.880
flat angles P-C4'-P energy: -6.870
tors. eta vs tors. theta energy: -8.411
Dist. restrs. and SS energy: 2.463 (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: 4
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -275.518231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.518231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.621216 (E_RNA)
where:
Base-Base interactions energy: -198.035
where: short stacking energy: -74.695
Base-Backbone interact. energy: -1.766
local terms energy: -75.820028
where:
bonds (distance) C4'-P energy: -14.645
bonds (distance) P-C4' energy: -17.711
flat angles C4'-P-C4' energy: -11.695
flat angles P-C4'-P energy: -13.365
tors. eta vs tors. theta energy: -18.403
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: 1, replica: 5
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -335.282283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.282283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.354528 (E_RNA)
where:
Base-Base interactions energy: -240.628
where: short stacking energy: -99.120
Base-Backbone interact. energy: -0.465
local terms energy: -94.261548
where:
bonds (distance) C4'-P energy: -17.733
bonds (distance) P-C4' energy: -20.674
flat angles C4'-P-C4' energy: -20.389
flat angles P-C4'-P energy: -11.866
tors. eta vs tors. theta energy: -23.601
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: 2
=====================================
Write number: 309
Temperature: 0.964286
Total energy: -329.862336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.862336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.981643 (E_RNA)
where:
Base-Base interactions energy: -234.993
where: short stacking energy: -95.596
Base-Backbone interact. energy: -1.095
local terms energy: -93.894156
where:
bonds (distance) C4'-P energy: -15.903
bonds (distance) P-C4' energy: -18.290
flat angles C4'-P-C4' energy: -21.761
flat angles P-C4'-P energy: -13.541
tors. eta vs tors. theta energy: -24.399
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 309
Temperature: 1.028571
Total energy: -320.259117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.259117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.703952 (E_RNA)
where:
Base-Base interactions energy: -232.709
where: short stacking energy: -87.603
Base-Backbone interact. energy: 0.396
local terms energy: -88.390401
where:
bonds (distance) C4'-P energy: -18.627
bonds (distance) P-C4' energy: -16.484
flat angles C4'-P-C4' energy: -19.046
flat angles P-C4'-P energy: -11.148
tors. eta vs tors. theta energy: -23.085
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: 4, replica: 1
=====================================
Write number: 309
Temperature: 1.092857
Total energy: -298.085246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.085246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.207685 (E_RNA)
where:
Base-Base interactions energy: -209.279
where: short stacking energy: -83.059
Base-Backbone interact. energy: 0.854
local terms energy: -89.783109
where:
bonds (distance) C4'-P energy: -19.155
bonds (distance) P-C4' energy: -19.866
flat angles C4'-P-C4' energy: -18.411
flat angles P-C4'-P energy: -10.994
tors. eta vs tors. theta energy: -21.357
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 309
Temperature: 1.157143
Total energy: -307.892993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.892993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.349962 (E_RNA)
where:
Base-Base interactions energy: -226.028
where: short stacking energy: -91.638
Base-Backbone interact. energy: -0.448
local terms energy: -81.874082
where:
bonds (distance) C4'-P energy: -14.623
bonds (distance) P-C4' energy: -18.183
flat angles C4'-P-C4' energy: -18.873
flat angles P-C4'-P energy: -9.206
tors. eta vs tors. theta energy: -20.990
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: 6, replica: 3
=====================================
Write number: 309
Temperature: 1.221429
Total energy: -296.409597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.409597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.458704 (E_RNA)
where:
Base-Base interactions energy: -216.040
where: short stacking energy: -78.321
Base-Backbone interact. energy: -0.204
local terms energy: -80.214892
where:
bonds (distance) C4'-P energy: -17.186
bonds (distance) P-C4' energy: -13.696
flat angles C4'-P-C4' energy: -21.433
flat angles P-C4'-P energy: -12.490
tors. eta vs tors. theta energy: -15.410
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: 6
=====================================
Write number: 309
Temperature: 1.285714
Total energy: -225.646032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.646032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.289499 (E_RNA)
where:
Base-Base interactions energy: -166.074
where: short stacking energy: -65.828
Base-Backbone interact. energy: -0.168
local terms energy: -62.046671
where:
bonds (distance) C4'-P energy: -15.339
bonds (distance) P-C4' energy: -14.129
flat angles C4'-P-C4' energy: -15.541
flat angles P-C4'-P energy: -2.207
tors. eta vs tors. theta energy: -14.830
Dist. restrs. and SS energy: 2.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -278.506331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.506331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.509264 (E_RNA)
where:
Base-Base interactions energy: -197.764
where: short stacking energy: -79.395
Base-Backbone interact. energy: -1.471
local terms energy: -79.274473
where:
bonds (distance) C4'-P energy: -15.097
bonds (distance) P-C4' energy: -15.967
flat angles C4'-P-C4' energy: -19.483
flat angles P-C4'-P energy: -6.950
tors. eta vs tors. theta energy: -21.779
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: 1, replica: 5
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -328.257236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.257236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.365875 (E_RNA)
where:
Base-Base interactions energy: -241.182
where: short stacking energy: -98.186
Base-Backbone interact. energy: 5.463
local terms energy: -92.647094
where:
bonds (distance) C4'-P energy: -21.507
bonds (distance) P-C4' energy: -15.372
flat angles C4'-P-C4' energy: -19.615
flat angles P-C4'-P energy: -12.412
tors. eta vs tors. theta energy: -23.740
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: 2, replica: 2
=====================================
Write number: 310
Temperature: 0.964286
Total energy: -317.826362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.826362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.840192 (E_RNA)
where:
Base-Base interactions energy: -229.626
where: short stacking energy: -86.907
Base-Backbone interact. energy: -0.625
local terms energy: -87.589317
where:
bonds (distance) C4'-P energy: -16.523
bonds (distance) P-C4' energy: -19.474
flat angles C4'-P-C4' energy: -18.805
flat angles P-C4'-P energy: -10.384
tors. eta vs tors. theta energy: -22.402
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: 1
=====================================
Write number: 310
Temperature: 1.028571
Total energy: -307.852820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.852820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.892424 (E_RNA)
where:
Base-Base interactions energy: -224.344
where: short stacking energy: -84.699
Base-Backbone interact. energy: 0.537
local terms energy: -84.085390
where:
bonds (distance) C4'-P energy: -16.844
bonds (distance) P-C4' energy: -15.785
flat angles C4'-P-C4' energy: -18.359
flat angles P-C4'-P energy: -13.954
tors. eta vs tors. theta energy: -19.144
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: 8
=====================================
Write number: 310
Temperature: 1.092857
Total energy: -309.782920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.782920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.924178 (E_RNA)
where:
Base-Base interactions energy: -232.220
where: short stacking energy: -84.700
Base-Backbone interact. energy: -1.465
local terms energy: -76.239366
where:
bonds (distance) C4'-P energy: -11.538
bonds (distance) P-C4' energy: -19.899
flat angles C4'-P-C4' energy: -13.924
flat angles P-C4'-P energy: -9.369
tors. eta vs tors. theta energy: -21.510
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 310
Temperature: 1.157143
Total energy: -304.527564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.527564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.582786 (E_RNA)
where:
Base-Base interactions energy: -218.820
where: short stacking energy: -83.110
Base-Backbone interact. energy: -0.511
local terms energy: -85.252221
where:
bonds (distance) C4'-P energy: -18.933
bonds (distance) P-C4' energy: -18.315
flat angles C4'-P-C4' energy: -15.982
flat angles P-C4'-P energy: -8.548
tors. eta vs tors. theta energy: -23.474
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: 7
=====================================
Write number: 310
Temperature: 1.221429
Total energy: -301.298808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.298808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.346970 (E_RNA)
where:
Base-Base interactions energy: -225.924
where: short stacking energy: -91.495
Base-Backbone interact. energy: -0.278
local terms energy: -75.144466
where:
bonds (distance) C4'-P energy: -11.475
bonds (distance) P-C4' energy: -15.560
flat angles C4'-P-C4' energy: -19.619
flat angles P-C4'-P energy: -7.881
tors. eta vs tors. theta energy: -20.608
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: 4
=====================================
Write number: 310
Temperature: 1.285714
Total energy: -269.116915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.116915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.242312 (E_RNA)
where:
Base-Base interactions energy: -196.644
where: short stacking energy: -78.440
Base-Backbone interact. energy: -1.894
local terms energy: -70.705129
where:
bonds (distance) C4'-P energy: -18.251
bonds (distance) P-C4' energy: -10.400
flat angles C4'-P-C4' energy: -16.551
flat angles P-C4'-P energy: -11.066
tors. eta vs tors. theta energy: -14.437
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: 8, replica: 6
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -206.558145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.558145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.643985 (E_RNA)
where:
Base-Base interactions energy: -144.950
where: short stacking energy: -53.298
Base-Backbone interact. energy: -0.276
local terms energy: -66.417772
where:
bonds (distance) C4'-P energy: -15.248
bonds (distance) P-C4' energy: -13.129
flat angles C4'-P-C4' energy: -16.877
flat angles P-C4'-P energy: -12.785
tors. eta vs tors. theta energy: -8.378
Dist. restrs. and SS energy: 5.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -334.268040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.268040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.315706 (E_RNA)
where:
Base-Base interactions energy: -246.718
where: short stacking energy: -101.038
Base-Backbone interact. energy: -0.698
local terms energy: -86.899619
where:
bonds (distance) C4'-P energy: -17.859
bonds (distance) P-C4' energy: -19.135
flat angles C4'-P-C4' energy: -12.041
flat angles P-C4'-P energy: -16.898
tors. eta vs tors. theta energy: -20.966
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: 2
=====================================
Write number: 311
Temperature: 0.964286
Total energy: -322.236365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.236365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.378179 (E_RNA)
where:
Base-Base interactions energy: -226.430
where: short stacking energy: -82.456
Base-Backbone interact. energy: -0.818
local terms energy: -95.130185
where:
bonds (distance) C4'-P energy: -18.267
bonds (distance) P-C4' energy: -20.347
flat angles C4'-P-C4' energy: -19.468
flat angles P-C4'-P energy: -14.127
tors. eta vs tors. theta energy: -22.921
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 311
Temperature: 1.028571
Total energy: -306.855590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.855590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.864334 (E_RNA)
where:
Base-Base interactions energy: -218.997
where: short stacking energy: -79.813
Base-Backbone interact. energy: -0.263
local terms energy: -87.604348
where:
bonds (distance) C4'-P energy: -18.510
bonds (distance) P-C4' energy: -20.034
flat angles C4'-P-C4' energy: -17.580
flat angles P-C4'-P energy: -10.706
tors. eta vs tors. theta energy: -20.775
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 311
Temperature: 1.092857
Total energy: -307.038709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.038709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.106779 (E_RNA)
where:
Base-Base interactions energy: -218.232
where: short stacking energy: -84.131
Base-Backbone interact. energy: -0.255
local terms energy: -88.618981
where:
bonds (distance) C4'-P energy: -18.585
bonds (distance) P-C4' energy: -19.768
flat angles C4'-P-C4' energy: -18.811
flat angles P-C4'-P energy: -12.803
tors. eta vs tors. theta energy: -18.653
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: 8
=====================================
Write number: 311
Temperature: 1.157143
Total energy: -283.857664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.857664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.013641 (E_RNA)
where:
Base-Base interactions energy: -209.311
where: short stacking energy: -73.852
Base-Backbone interact. energy: -0.400
local terms energy: -74.303268
where:
bonds (distance) C4'-P energy: -11.075
bonds (distance) P-C4' energy: -14.744
flat angles C4'-P-C4' energy: -19.181
flat angles P-C4'-P energy: -9.510
tors. eta vs tors. theta energy: -19.793
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: 4
=====================================
Write number: 311
Temperature: 1.221429
Total energy: -299.208107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.208107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.284309 (E_RNA)
where:
Base-Base interactions energy: -219.301
where: short stacking energy: -87.105
Base-Backbone interact. energy: -0.850
local terms energy: -79.133315
where:
bonds (distance) C4'-P energy: -17.505
bonds (distance) P-C4' energy: -8.995
flat angles C4'-P-C4' energy: -18.033
flat angles P-C4'-P energy: -14.002
tors. eta vs tors. theta energy: -20.598
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 311
Temperature: 1.285714
Total energy: -281.084392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.084392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.539039 (E_RNA)
where:
Base-Base interactions energy: -209.301
where: short stacking energy: -81.575
Base-Backbone interact. energy: -0.779
local terms energy: -71.458300
where:
bonds (distance) C4'-P energy: -14.387
bonds (distance) P-C4' energy: -14.435
flat angles C4'-P-C4' energy: -18.362
flat angles P-C4'-P energy: -7.066
tors. eta vs tors. theta energy: -17.207
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: 8, replica: 6
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -211.659767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.659767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.194557 (E_RNA)
where:
Base-Base interactions energy: -155.690
where: short stacking energy: -64.484
Base-Backbone interact. energy: -0.735
local terms energy: -56.769352
where:
bonds (distance) C4'-P energy: -14.073
bonds (distance) P-C4' energy: -14.149
flat angles C4'-P-C4' energy: -13.947
flat angles P-C4'-P energy: -0.515
tors. eta vs tors. theta energy: -14.086
Dist. restrs. and SS energy: 1.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -339.541531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.541531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.667600 (E_RNA)
where:
Base-Base interactions energy: -241.642
where: short stacking energy: -99.363
Base-Backbone interact. energy: 1.179
local terms energy: -99.204651
where:
bonds (distance) C4'-P energy: -18.301
bonds (distance) P-C4' energy: -20.566
flat angles C4'-P-C4' energy: -22.023
flat angles P-C4'-P energy: -17.084
tors. eta vs tors. theta energy: -21.231
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: 5
=====================================
Write number: 312
Temperature: 0.964286
Total energy: -333.393907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.393907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.562177 (E_RNA)
where:
Base-Base interactions energy: -240.910
where: short stacking energy: -104.801
Base-Backbone interact. energy: -0.703
local terms energy: -91.948773
where:
bonds (distance) C4'-P energy: -18.628
bonds (distance) P-C4' energy: -16.699
flat angles C4'-P-C4' energy: -18.647
flat angles P-C4'-P energy: -12.938
tors. eta vs tors. theta energy: -25.036
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: 3
=====================================
Write number: 312
Temperature: 1.028571
Total energy: -310.240862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.240862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.271839 (E_RNA)
where:
Base-Base interactions energy: -225.712
where: short stacking energy: -87.106
Base-Backbone interact. energy: -0.498
local terms energy: -84.061970
where:
bonds (distance) C4'-P energy: -12.409
bonds (distance) P-C4' energy: -14.923
flat angles C4'-P-C4' energy: -19.607
flat angles P-C4'-P energy: -12.382
tors. eta vs tors. theta energy: -24.741
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: 1
=====================================
Write number: 312
Temperature: 1.092857
Total energy: -310.911938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.911938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.424614 (E_RNA)
where:
Base-Base interactions energy: -223.309
where: short stacking energy: -90.168
Base-Backbone interact. energy: -0.699
local terms energy: -87.416707
where:
bonds (distance) C4'-P energy: -15.429
bonds (distance) P-C4' energy: -18.787
flat angles C4'-P-C4' energy: -21.175
flat angles P-C4'-P energy: -10.708
tors. eta vs tors. theta energy: -21.318
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 312
Temperature: 1.157143
Total energy: -307.263799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.263799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.527673 (E_RNA)
where:
Base-Base interactions energy: -222.131
where: short stacking energy: -90.825
Base-Backbone interact. energy: -0.653
local terms energy: -84.743423
where:
bonds (distance) C4'-P energy: -12.745
bonds (distance) P-C4' energy: -18.647
flat angles C4'-P-C4' energy: -18.469
flat angles P-C4'-P energy: -11.794
tors. eta vs tors. theta energy: -23.088
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 312
Temperature: 1.221429
Total energy: -284.407909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.407909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.531113 (E_RNA)
where:
Base-Base interactions energy: -208.802
where: short stacking energy: -77.756
Base-Backbone interact. energy: -0.836
local terms energy: -74.893270
where:
bonds (distance) C4'-P energy: -11.320
bonds (distance) P-C4' energy: -16.890
flat angles C4'-P-C4' energy: -18.110
flat angles P-C4'-P energy: -7.463
tors. eta vs tors. theta energy: -21.110
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: 7, replica: 7
=====================================
Write number: 312
Temperature: 1.285714
Total energy: -272.086033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.086033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.170365 (E_RNA)
where:
Base-Base interactions energy: -200.679
where: short stacking energy: -68.569
Base-Backbone interact. energy: -0.818
local terms energy: -70.672670
where:
bonds (distance) C4'-P energy: -13.178
bonds (distance) P-C4' energy: -14.853
flat angles C4'-P-C4' energy: -15.139
flat angles P-C4'-P energy: -12.214
tors. eta vs tors. theta energy: -15.289
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: 6
=====================================
Write number: 312
Temperature: 1.350000
Total energy: -203.070576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.070576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.261713 (E_RNA)
where:
Base-Base interactions energy: -144.343
where: short stacking energy: -54.967
Base-Backbone interact. energy: -0.840
local terms energy: -66.079021
where:
bonds (distance) C4'-P energy: -10.561
bonds (distance) P-C4' energy: -18.658
flat angles C4'-P-C4' energy: -14.058
flat angles P-C4'-P energy: -6.771
tors. eta vs tors. theta energy: -16.031
Dist. restrs. and SS energy: 8.191 (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: 313
Temperature: 0.900000
Total energy: -348.150006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.150006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.246995 (E_RNA)
where:
Base-Base interactions energy: -247.811
where: short stacking energy: -99.570
Base-Backbone interact. energy: -0.004
local terms energy: -100.432038
where:
bonds (distance) C4'-P energy: -16.586
bonds (distance) P-C4' energy: -21.464
flat angles C4'-P-C4' energy: -18.166
flat angles P-C4'-P energy: -18.176
tors. eta vs tors. theta energy: -26.040
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: 5
=====================================
Write number: 313
Temperature: 0.964286
Total energy: -330.951980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.951980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.191311 (E_RNA)
where:
Base-Base interactions energy: -231.407
where: short stacking energy: -98.189
Base-Backbone interact. energy: -0.565
local terms energy: -99.220057
where:
bonds (distance) C4'-P energy: -18.913
bonds (distance) P-C4' energy: -19.923
flat angles C4'-P-C4' energy: -19.548
flat angles P-C4'-P energy: -13.323
tors. eta vs tors. theta energy: -27.514
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: 3
=====================================
Write number: 313
Temperature: 1.028571
Total energy: -319.097383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.097383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.118097 (E_RNA)
where:
Base-Base interactions energy: -231.913
where: short stacking energy: -94.669
Base-Backbone interact. energy: 0.865
local terms energy: -88.069949
where:
bonds (distance) C4'-P energy: -12.189
bonds (distance) P-C4' energy: -21.159
flat angles C4'-P-C4' energy: -19.949
flat angles P-C4'-P energy: -13.732
tors. eta vs tors. theta energy: -21.041
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: 4
=====================================
Write number: 313
Temperature: 1.092857
Total energy: -294.970867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.970867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.022992 (E_RNA)
where:
Base-Base interactions energy: -209.975
where: short stacking energy: -85.188
Base-Backbone interact. energy: -0.661
local terms energy: -84.386933
where:
bonds (distance) C4'-P energy: -12.910
bonds (distance) P-C4' energy: -19.327
flat angles C4'-P-C4' energy: -20.723
flat angles P-C4'-P energy: -8.988
tors. eta vs tors. theta energy: -22.439
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 313
Temperature: 1.157143
Total energy: -294.334959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.334959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.374289 (E_RNA)
where:
Base-Base interactions energy: -218.923
where: short stacking energy: -78.601
Base-Backbone interact. energy: -0.349
local terms energy: -75.102342
where:
bonds (distance) C4'-P energy: -7.722
bonds (distance) P-C4' energy: -17.902
flat angles C4'-P-C4' energy: -21.728
flat angles P-C4'-P energy: -8.906
tors. eta vs tors. theta energy: -18.845
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: 7
=====================================
Write number: 313
Temperature: 1.221429
Total energy: -282.929676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.929676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.412385 (E_RNA)
where:
Base-Base interactions energy: -195.850
where: short stacking energy: -78.475
Base-Backbone interact. energy: 0.289
local terms energy: -87.851882
where:
bonds (distance) C4'-P energy: -19.765
bonds (distance) P-C4' energy: -19.691
flat angles C4'-P-C4' energy: -16.819
flat angles P-C4'-P energy: -11.899
tors. eta vs tors. theta energy: -19.677
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 313
Temperature: 1.285714
Total energy: -278.973551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.973551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.100125 (E_RNA)
where:
Base-Base interactions energy: -193.324
where: short stacking energy: -71.209
Base-Backbone interact. energy: -0.979
local terms energy: -84.797996
where:
bonds (distance) C4'-P energy: -17.186
bonds (distance) P-C4' energy: -18.488
flat angles C4'-P-C4' energy: -19.561
flat angles P-C4'-P energy: -8.116
tors. eta vs tors. theta energy: -21.447
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: 313
Temperature: 1.350000
Total energy: -201.677521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.677521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.068861 (E_RNA)
where:
Base-Base interactions energy: -136.325
where: short stacking energy: -62.286
Base-Backbone interact. energy: -0.401
local terms energy: -67.342845
where:
bonds (distance) C4'-P energy: -11.676
bonds (distance) P-C4' energy: -14.647
flat angles C4'-P-C4' energy: -17.872
flat angles P-C4'-P energy: -10.924
tors. eta vs tors. theta energy: -12.224
Dist. restrs. and SS energy: 2.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -344.776407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.776407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.848848 (E_RNA)
where:
Base-Base interactions energy: -242.675
where: short stacking energy: -94.670
Base-Backbone interact. energy: 0.177
local terms energy: -102.350818
where:
bonds (distance) C4'-P energy: -21.492
bonds (distance) P-C4' energy: -21.496
flat angles C4'-P-C4' energy: -19.477
flat angles P-C4'-P energy: -15.473
tors. eta vs tors. theta energy: -24.412
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: 314
Temperature: 0.964286
Total energy: -332.213048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.213048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.336375 (E_RNA)
where:
Base-Base interactions energy: -244.288
where: short stacking energy: -98.814
Base-Backbone interact. energy: -0.718
local terms energy: -87.330275
where:
bonds (distance) C4'-P energy: -16.130
bonds (distance) P-C4' energy: -20.021
flat angles C4'-P-C4' energy: -20.123
flat angles P-C4'-P energy: -7.407
tors. eta vs tors. theta energy: -23.650
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: 3
=====================================
Write number: 314
Temperature: 1.028571
Total energy: -337.531128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.531128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.531128 (E_RNA)
where:
Base-Base interactions energy: -235.691
where: short stacking energy: -96.296
Base-Backbone interact. energy: -0.329
local terms energy: -101.510387
where:
bonds (distance) C4'-P energy: -19.616
bonds (distance) P-C4' energy: -20.797
flat angles C4'-P-C4' energy: -20.796
flat angles P-C4'-P energy: -14.566
tors. eta vs tors. theta energy: -25.735
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: 314
Temperature: 1.092857
Total energy: -298.529771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.529771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.604539 (E_RNA)
where:
Base-Base interactions energy: -217.256
where: short stacking energy: -89.532
Base-Backbone interact. energy: -0.313
local terms energy: -81.036415
where:
bonds (distance) C4'-P energy: -7.720
bonds (distance) P-C4' energy: -12.094
flat angles C4'-P-C4' energy: -20.726
flat angles P-C4'-P energy: -14.458
tors. eta vs tors. theta energy: -26.039
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: 1
=====================================
Write number: 314
Temperature: 1.157143
Total energy: -306.357505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.357505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.431533 (E_RNA)
where:
Base-Base interactions energy: -218.874
where: short stacking energy: -79.765
Base-Backbone interact. energy: -0.277
local terms energy: -87.280433
where:
bonds (distance) C4'-P energy: -19.229
bonds (distance) P-C4' energy: -18.055
flat angles C4'-P-C4' energy: -17.214
flat angles P-C4'-P energy: -11.143
tors. eta vs tors. theta energy: -21.639
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: 7
=====================================
Write number: 314
Temperature: 1.221429
Total energy: -282.776033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.776033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.213677 (E_RNA)
where:
Base-Base interactions energy: -211.936
where: short stacking energy: -77.133
Base-Backbone interact. energy: -0.145
local terms energy: -71.132472
where:
bonds (distance) C4'-P energy: -11.390
bonds (distance) P-C4' energy: -16.699
flat angles C4'-P-C4' energy: -10.657
flat angles P-C4'-P energy: -10.934
tors. eta vs tors. theta energy: -21.451
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: 7, replica: 8
=====================================
Write number: 314
Temperature: 1.285714
Total energy: -270.129999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.129999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.400689 (E_RNA)
where:
Base-Base interactions energy: -196.878
where: short stacking energy: -68.463
Base-Backbone interact. energy: -0.190
local terms energy: -73.332933
where:
bonds (distance) C4'-P energy: -11.269
bonds (distance) P-C4' energy: -14.270
flat angles C4'-P-C4' energy: -18.784
flat angles P-C4'-P energy: -10.951
tors. eta vs tors. theta energy: -18.058
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: 6
=====================================
Write number: 314
Temperature: 1.350000
Total energy: -188.068173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.068173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.403756 (E_RNA)
where:
Base-Base interactions energy: -142.889
where: short stacking energy: -48.647
Base-Backbone interact. energy: 5.149
local terms energy: -53.663628
where:
bonds (distance) C4'-P energy: -19.028
bonds (distance) P-C4' energy: -16.090
flat angles C4'-P-C4' energy: -3.713
flat angles P-C4'-P energy: -3.858
tors. eta vs tors. theta energy: -10.976
Dist. restrs. and SS energy: 3.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -338.628162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.628162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.725805 (E_RNA)
where:
Base-Base interactions energy: -240.135
where: short stacking energy: -99.170
Base-Backbone interact. energy: -0.738
local terms energy: -97.852467
where:
bonds (distance) C4'-P energy: -21.285
bonds (distance) P-C4' energy: -20.564
flat angles C4'-P-C4' energy: -15.247
flat angles P-C4'-P energy: -15.275
tors. eta vs tors. theta energy: -25.482
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: 5
=====================================
Write number: 315
Temperature: 0.964286
Total energy: -338.442453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.442453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.515482 (E_RNA)
where:
Base-Base interactions energy: -232.739
where: short stacking energy: -97.392
Base-Backbone interact. energy: -1.239
local terms energy: -104.537364
where:
bonds (distance) C4'-P energy: -20.679
bonds (distance) P-C4' energy: -20.972
flat angles C4'-P-C4' energy: -21.130
flat angles P-C4'-P energy: -16.631
tors. eta vs tors. theta energy: -25.125
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: 3
=====================================
Write number: 315
Temperature: 1.028571
Total energy: -326.727214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.727214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.728931 (E_RNA)
where:
Base-Base interactions energy: -233.253
where: short stacking energy: -92.687
Base-Backbone interact. energy: -0.300
local terms energy: -93.175071
where:
bonds (distance) C4'-P energy: -17.724
bonds (distance) P-C4' energy: -18.093
flat angles C4'-P-C4' energy: -23.059
flat angles P-C4'-P energy: -8.430
tors. eta vs tors. theta energy: -25.870
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 315
Temperature: 1.092857
Total energy: -315.014891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.014891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.014891 (E_RNA)
where:
Base-Base interactions energy: -218.166
where: short stacking energy: -82.774
Base-Backbone interact. energy: -1.385
local terms energy: -95.463942
where:
bonds (distance) C4'-P energy: -18.020
bonds (distance) P-C4' energy: -19.203
flat angles C4'-P-C4' energy: -21.669
flat angles P-C4'-P energy: -16.454
tors. eta vs tors. theta energy: -20.118
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: 315
Temperature: 1.157143
Total energy: -305.398432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.398432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.796921 (E_RNA)
where:
Base-Base interactions energy: -218.317
where: short stacking energy: -81.090
Base-Backbone interact. energy: -0.587
local terms energy: -86.892336
where:
bonds (distance) C4'-P energy: -18.117
bonds (distance) P-C4' energy: -20.098
flat angles C4'-P-C4' energy: -14.021
flat angles P-C4'-P energy: -13.859
tors. eta vs tors. theta energy: -20.798
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: 6, replica: 8
=====================================
Write number: 315
Temperature: 1.221429
Total energy: -262.315287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.315287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.393378 (E_RNA)
where:
Base-Base interactions energy: -184.284
where: short stacking energy: -69.464
Base-Backbone interact. energy: -0.564
local terms energy: -77.545663
where:
bonds (distance) C4'-P energy: -17.339
bonds (distance) P-C4' energy: -19.037
flat angles C4'-P-C4' energy: -12.382
flat angles P-C4'-P energy: -13.212
tors. eta vs tors. theta energy: -15.576
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 315
Temperature: 1.285714
Total energy: -290.071150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.071150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.206889 (E_RNA)
where:
Base-Base interactions energy: -207.549
where: short stacking energy: -77.472
Base-Backbone interact. energy: -0.667
local terms energy: -81.990818
where:
bonds (distance) C4'-P energy: -5.864
bonds (distance) P-C4' energy: -21.278
flat angles C4'-P-C4' energy: -18.302
flat angles P-C4'-P energy: -14.558
tors. eta vs tors. theta energy: -21.990
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: 8, replica: 6
=====================================
Write number: 315
Temperature: 1.350000
Total energy: -186.759092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.759092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.739085 (E_RNA)
where:
Base-Base interactions energy: -133.124
where: short stacking energy: -40.780
Base-Backbone interact. energy: 6.130
local terms energy: -64.745570
where:
bonds (distance) C4'-P energy: -8.836
bonds (distance) P-C4' energy: -22.082
flat angles C4'-P-C4' energy: -17.439
flat angles P-C4'-P energy: -9.059
tors. eta vs tors. theta energy: -7.329
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: 5
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -343.724016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.724016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.800858 (E_RNA)
where:
Base-Base interactions energy: -243.439
where: short stacking energy: -101.585
Base-Backbone interact. energy: 0.076
local terms energy: -100.437606
where:
bonds (distance) C4'-P energy: -21.066
bonds (distance) P-C4' energy: -20.644
flat angles C4'-P-C4' energy: -17.617
flat angles P-C4'-P energy: -15.477
tors. eta vs tors. theta energy: -25.633
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: 2
=====================================
Write number: 316
Temperature: 0.964286
Total energy: -311.677834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.677834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.771708 (E_RNA)
where:
Base-Base interactions energy: -226.558
where: short stacking energy: -82.443
Base-Backbone interact. energy: -0.593
local terms energy: -84.621149
where:
bonds (distance) C4'-P energy: -18.274
bonds (distance) P-C4' energy: -17.722
flat angles C4'-P-C4' energy: -13.811
flat angles P-C4'-P energy: -13.880
tors. eta vs tors. theta energy: -20.933
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: 1
=====================================
Write number: 316
Temperature: 1.028571
Total energy: -319.097502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.097502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.271975 (E_RNA)
where:
Base-Base interactions energy: -228.725
where: short stacking energy: -85.201
Base-Backbone interact. energy: -0.398
local terms energy: -90.149007
where:
bonds (distance) C4'-P energy: -15.794
bonds (distance) P-C4' energy: -18.653
flat angles C4'-P-C4' energy: -21.891
flat angles P-C4'-P energy: -14.592
tors. eta vs tors. theta energy: -19.219
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: 3
=====================================
Write number: 316
Temperature: 1.092857
Total energy: -322.235503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.235503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.431833 (E_RNA)
where:
Base-Base interactions energy: -230.702
where: short stacking energy: -90.998
Base-Backbone interact. energy: -0.431
local terms energy: -91.299226
where:
bonds (distance) C4'-P energy: -18.688
bonds (distance) P-C4' energy: -14.124
flat angles C4'-P-C4' energy: -18.609
flat angles P-C4'-P energy: -15.192
tors. eta vs tors. theta energy: -24.687
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: 4
=====================================
Write number: 316
Temperature: 1.157143
Total energy: -305.253135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.253135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.520403 (E_RNA)
where:
Base-Base interactions energy: -208.522
where: short stacking energy: -78.052
Base-Backbone interact. energy: -0.766
local terms energy: -96.231775
where:
bonds (distance) C4'-P energy: -17.646
bonds (distance) P-C4' energy: -19.895
flat angles C4'-P-C4' energy: -21.292
flat angles P-C4'-P energy: -15.760
tors. eta vs tors. theta energy: -21.639
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 316
Temperature: 1.221429
Total energy: -289.144787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.144787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.444342 (E_RNA)
where:
Base-Base interactions energy: -212.432
where: short stacking energy: -87.305
Base-Backbone interact. energy: -0.446
local terms energy: -76.567163
where:
bonds (distance) C4'-P energy: -17.245
bonds (distance) P-C4' energy: -17.330
flat angles C4'-P-C4' energy: -16.239
flat angles P-C4'-P energy: -4.393
tors. eta vs tors. theta energy: -21.360
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 316
Temperature: 1.285714
Total energy: -291.680276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.680276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.684769 (E_RNA)
where:
Base-Base interactions energy: -208.859
where: short stacking energy: -82.647
Base-Backbone interact. energy: 0.629
local terms energy: -83.455243
where:
bonds (distance) C4'-P energy: -16.834
bonds (distance) P-C4' energy: -14.118
flat angles C4'-P-C4' energy: -18.485
flat angles P-C4'-P energy: -14.417
tors. eta vs tors. theta energy: -19.602
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: 6
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -199.224212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.224212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.100086 (E_RNA)
where:
Base-Base interactions energy: -140.390
where: short stacking energy: -59.414
Base-Backbone interact. energy: -0.707
local terms energy: -62.003531
where:
bonds (distance) C4'-P energy: -14.793
bonds (distance) P-C4' energy: -13.518
flat angles C4'-P-C4' energy: -14.086
flat angles P-C4'-P energy: -5.963
tors. eta vs tors. theta energy: -13.644
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: 1, replica: 5
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -324.879027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.879027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.939492 (E_RNA)
where:
Base-Base interactions energy: -229.503
where: short stacking energy: -89.682
Base-Backbone interact. energy: -1.218
local terms energy: -94.218319
where:
bonds (distance) C4'-P energy: -21.107
bonds (distance) P-C4' energy: -20.022
flat angles C4'-P-C4' energy: -14.004
flat angles P-C4'-P energy: -13.200
tors. eta vs tors. theta energy: -25.885
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: 2
=====================================
Write number: 317
Temperature: 0.964286
Total energy: -296.368336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.368336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.833267 (E_RNA)
where:
Base-Base interactions energy: -211.133
where: short stacking energy: -80.095
Base-Backbone interact. energy: -0.543
local terms energy: -85.157957
where:
bonds (distance) C4'-P energy: -19.004
bonds (distance) P-C4' energy: -16.763
flat angles C4'-P-C4' energy: -20.292
flat angles P-C4'-P energy: -9.679
tors. eta vs tors. theta energy: -19.420
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: 1
=====================================
Write number: 317
Temperature: 1.028571
Total energy: -299.054489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.054489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.229996 (E_RNA)
where:
Base-Base interactions energy: -214.709
where: short stacking energy: -70.684
Base-Backbone interact. energy: -1.180
local terms energy: -83.340635
where:
bonds (distance) C4'-P energy: -15.633
bonds (distance) P-C4' energy: -18.298
flat angles C4'-P-C4' energy: -18.278
flat angles P-C4'-P energy: -16.004
tors. eta vs tors. theta energy: -15.127
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 317
Temperature: 1.092857
Total energy: -316.133345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.133345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.371527 (E_RNA)
where:
Base-Base interactions energy: -216.597
where: short stacking energy: -85.277
Base-Backbone interact. energy: -1.107
local terms energy: -98.667431
where:
bonds (distance) C4'-P energy: -20.999
bonds (distance) P-C4' energy: -18.178
flat angles C4'-P-C4' energy: -21.288
flat angles P-C4'-P energy: -14.487
tors. eta vs tors. theta energy: -23.716
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: 317
Temperature: 1.157143
Total energy: -308.279817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.279817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.463306 (E_RNA)
where:
Base-Base interactions energy: -221.180
where: short stacking energy: -83.386
Base-Backbone interact. energy: 0.187
local terms energy: -87.470962
where:
bonds (distance) C4'-P energy: -18.627
bonds (distance) P-C4' energy: -18.726
flat angles C4'-P-C4' energy: -16.364
flat angles P-C4'-P energy: -10.476
tors. eta vs tors. theta energy: -23.277
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: 6, replica: 7
=====================================
Write number: 317
Temperature: 1.221429
Total energy: -293.121006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.121006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.226441 (E_RNA)
where:
Base-Base interactions energy: -207.626
where: short stacking energy: -81.108
Base-Backbone interact. energy: -0.394
local terms energy: -85.206680
where:
bonds (distance) C4'-P energy: -15.741
bonds (distance) P-C4' energy: -18.160
flat angles C4'-P-C4' energy: -17.413
flat angles P-C4'-P energy: -15.403
tors. eta vs tors. theta energy: -18.490
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: 8
=====================================
Write number: 317
Temperature: 1.285714
Total energy: -271.964157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.964157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.978561 (E_RNA)
where:
Base-Base interactions energy: -200.495
where: short stacking energy: -73.162
Base-Backbone interact. energy: -0.401
local terms energy: -71.082335
where:
bonds (distance) C4'-P energy: -12.003
bonds (distance) P-C4' energy: -18.192
flat angles C4'-P-C4' energy: -16.230
flat angles P-C4'-P energy: -12.623
tors. eta vs tors. theta energy: -12.034
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: 8, replica: 6
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -199.742036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.742036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.561571 (E_RNA)
where:
Base-Base interactions energy: -143.816
where: short stacking energy: -54.914
Base-Backbone interact. energy: 1.991
local terms energy: -61.736632
where:
bonds (distance) C4'-P energy: -13.419
bonds (distance) P-C4' energy: -10.247
flat angles C4'-P-C4' energy: -16.429
flat angles P-C4'-P energy: -8.556
tors. eta vs tors. theta energy: -13.084
Dist. restrs. and SS energy: 3.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 318
Temperature: 0.900000
Total energy: -322.919746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.919746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.353368 (E_RNA)
where:
Base-Base interactions energy: -230.343
where: short stacking energy: -91.403
Base-Backbone interact. energy: -0.696
local terms energy: -92.314311
where:
bonds (distance) C4'-P energy: -21.621
bonds (distance) P-C4' energy: -20.874
flat angles C4'-P-C4' energy: -11.371
flat angles P-C4'-P energy: -14.316
tors. eta vs tors. theta energy: -24.133
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: 2, replica: 2
=====================================
Write number: 318
Temperature: 0.964286
Total energy: -335.086954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.086954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.247369 (E_RNA)
where:
Base-Base interactions energy: -234.913
where: short stacking energy: -96.806
Base-Backbone interact. energy: -0.697
local terms energy: -99.637172
where:
bonds (distance) C4'-P energy: -18.478
bonds (distance) P-C4' energy: -22.856
flat angles C4'-P-C4' energy: -21.341
flat angles P-C4'-P energy: -14.802
tors. eta vs tors. theta energy: -22.160
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: 3
=====================================
Write number: 318
Temperature: 1.028571
Total energy: -316.816392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.816392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.404927 (E_RNA)
where:
Base-Base interactions energy: -228.565
where: short stacking energy: -89.725
Base-Backbone interact. energy: -1.352
local terms energy: -87.487976
where:
bonds (distance) C4'-P energy: -14.722
bonds (distance) P-C4' energy: -22.786
flat angles C4'-P-C4' energy: -19.156
flat angles P-C4'-P energy: -9.550
tors. eta vs tors. theta energy: -21.274
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 318
Temperature: 1.092857
Total energy: -304.919059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.919059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.083911 (E_RNA)
where:
Base-Base interactions energy: -230.153
where: short stacking energy: -84.410
Base-Backbone interact. energy: -1.037
local terms energy: -73.894396
where:
bonds (distance) C4'-P energy: -19.503
bonds (distance) P-C4' energy: -9.719
flat angles C4'-P-C4' energy: -10.851
flat angles P-C4'-P energy: -14.813
tors. eta vs tors. theta energy: -19.008
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: 4
=====================================
Write number: 318
Temperature: 1.157143
Total energy: -305.064870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.064870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.102192 (E_RNA)
where:
Base-Base interactions energy: -221.633
where: short stacking energy: -87.803
Base-Backbone interact. energy: -0.740
local terms energy: -82.729204
where:
bonds (distance) C4'-P energy: -16.815
bonds (distance) P-C4' energy: -18.290
flat angles C4'-P-C4' energy: -17.782
flat angles P-C4'-P energy: -8.673
tors. eta vs tors. theta energy: -21.170
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: 6, replica: 7
=====================================
Write number: 318
Temperature: 1.221429
Total energy: -282.186068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.186068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.407307 (E_RNA)
where:
Base-Base interactions energy: -193.957
where: short stacking energy: -75.451
Base-Backbone interact. energy: -1.644
local terms energy: -86.806687
where:
bonds (distance) C4'-P energy: -19.620
bonds (distance) P-C4' energy: -16.473
flat angles C4'-P-C4' energy: -19.931
flat angles P-C4'-P energy: -11.101
tors. eta vs tors. theta energy: -19.682
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 318
Temperature: 1.285714
Total energy: -284.946514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.946514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.111300 (E_RNA)
where:
Base-Base interactions energy: -201.131
where: short stacking energy: -74.972
Base-Backbone interact. energy: -0.866
local terms energy: -83.114317
where:
bonds (distance) C4'-P energy: -16.843
bonds (distance) P-C4' energy: -16.882
flat angles C4'-P-C4' energy: -20.690
flat angles P-C4'-P energy: -12.301
tors. eta vs tors. theta energy: -16.398
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: 6
=====================================
Write number: 318
Temperature: 1.350000
Total energy: -187.879041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.879041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.541126 (E_RNA)
where:
Base-Base interactions energy: -123.729
where: short stacking energy: -50.074
Base-Backbone interact. energy: 2.236
local terms energy: -70.048657
where:
bonds (distance) C4'-P energy: -11.082
bonds (distance) P-C4' energy: -21.408
flat angles C4'-P-C4' energy: -15.309
flat angles P-C4'-P energy: -12.335
tors. eta vs tors. theta energy: -9.914
Dist. restrs. and SS energy: 3.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -338.377384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.377384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.517856 (E_RNA)
where:
Base-Base interactions energy: -244.318
where: short stacking energy: -97.051
Base-Backbone interact. energy: -0.334
local terms energy: -93.866100
where:
bonds (distance) C4'-P energy: -17.233
bonds (distance) P-C4' energy: -17.164
flat angles C4'-P-C4' energy: -22.030
flat angles P-C4'-P energy: -12.873
tors. eta vs tors. theta energy: -24.566
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: 3
=====================================
Write number: 319
Temperature: 0.964286
Total energy: -323.561258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.561258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.686997 (E_RNA)
where:
Base-Base interactions energy: -233.140
where: short stacking energy: -90.611
Base-Backbone interact. energy: -1.124
local terms energy: -89.422448
where:
bonds (distance) C4'-P energy: -15.498
bonds (distance) P-C4' energy: -20.151
flat angles C4'-P-C4' energy: -19.256
flat angles P-C4'-P energy: -11.046
tors. eta vs tors. theta energy: -23.471
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 319
Temperature: 1.028571
Total energy: -321.559457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.559457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.575895 (E_RNA)
where:
Base-Base interactions energy: -240.126
where: short stacking energy: -86.640
Base-Backbone interact. energy: -0.436
local terms energy: -81.013283
where:
bonds (distance) C4'-P energy: -12.105
bonds (distance) P-C4' energy: -20.661
flat angles C4'-P-C4' energy: -18.464
flat angles P-C4'-P energy: -6.873
tors. eta vs tors. theta energy: -22.910
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 319
Temperature: 1.092857
Total energy: -300.981098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.981098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.073267 (E_RNA)
where:
Base-Base interactions energy: -225.945
where: short stacking energy: -81.370
Base-Backbone interact. energy: 0.174
local terms energy: -75.302820
where:
bonds (distance) C4'-P energy: -15.924
bonds (distance) P-C4' energy: -15.365
flat angles C4'-P-C4' energy: -13.839
flat angles P-C4'-P energy: -9.953
tors. eta vs tors. theta energy: -20.223
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 319
Temperature: 1.157143
Total energy: -301.457186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.457186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.719512 (E_RNA)
where:
Base-Base interactions energy: -212.664
where: short stacking energy: -75.231
Base-Backbone interact. energy: -0.910
local terms energy: -88.146346
where:
bonds (distance) C4'-P energy: -18.097
bonds (distance) P-C4' energy: -19.713
flat angles C4'-P-C4' energy: -17.603
flat angles P-C4'-P energy: -13.774
tors. eta vs tors. theta energy: -18.958
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: 319
Temperature: 1.221429
Total energy: -291.307125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.307125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.384991 (E_RNA)
where:
Base-Base interactions energy: -199.053
where: short stacking energy: -78.922
Base-Backbone interact. energy: -1.644
local terms energy: -90.687460
where:
bonds (distance) C4'-P energy: -18.549
bonds (distance) P-C4' energy: -18.818
flat angles C4'-P-C4' energy: -19.519
flat angles P-C4'-P energy: -15.355
tors. eta vs tors. theta energy: -18.446
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 319
Temperature: 1.285714
Total energy: -275.511133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.511133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.735201 (E_RNA)
where:
Base-Base interactions energy: -192.379
where: short stacking energy: -68.177
Base-Backbone interact. energy: -1.356
local terms energy: -82.000844
where:
bonds (distance) C4'-P energy: -17.422
bonds (distance) P-C4' energy: -20.050
flat angles C4'-P-C4' energy: -18.741
flat angles P-C4'-P energy: -9.970
tors. eta vs tors. theta energy: -15.817
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: 6
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -201.279590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.279590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.181763 (E_RNA)
where:
Base-Base interactions energy: -141.874
where: short stacking energy: -44.650
Base-Backbone interact. energy: -1.270
local terms energy: -62.037111
where:
bonds (distance) C4'-P energy: -10.685
bonds (distance) P-C4' energy: -19.949
flat angles C4'-P-C4' energy: -17.807
flat angles P-C4'-P energy: -6.852
tors. eta vs tors. theta energy: -6.744
Dist. restrs. and SS energy: 3.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 320
Temperature: 0.900000
Total energy: -328.873557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.873557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.877937 (E_RNA)
where:
Base-Base interactions energy: -240.595
where: short stacking energy: -94.945
Base-Backbone interact. energy: -0.260
local terms energy: -88.023444
where:
bonds (distance) C4'-P energy: -14.599
bonds (distance) P-C4' energy: -21.009
flat angles C4'-P-C4' energy: -20.089
flat angles P-C4'-P energy: -11.211
tors. eta vs tors. theta energy: -21.115
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: 320
Temperature: 0.964286
Total energy: -328.914243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.914243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.056410 (E_RNA)
where:
Base-Base interactions energy: -238.377
where: short stacking energy: -94.316
Base-Backbone interact. energy: -0.835
local terms energy: -89.844905
where:
bonds (distance) C4'-P energy: -17.290
bonds (distance) P-C4' energy: -17.016
flat angles C4'-P-C4' energy: -21.778
flat angles P-C4'-P energy: -10.183
tors. eta vs tors. theta energy: -23.578
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 320
Temperature: 1.028571
Total energy: -312.793946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.793946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.013027 (E_RNA)
where:
Base-Base interactions energy: -227.560
where: short stacking energy: -84.913
Base-Backbone interact. energy: 0.013
local terms energy: -85.466037
where:
bonds (distance) C4'-P energy: -17.327
bonds (distance) P-C4' energy: -15.470
flat angles C4'-P-C4' energy: -20.219
flat angles P-C4'-P energy: -13.515
tors. eta vs tors. theta energy: -18.935
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: 320
Temperature: 1.092857
Total energy: -313.679082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.679082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.920220 (E_RNA)
where:
Base-Base interactions energy: -224.186
where: short stacking energy: -80.313
Base-Backbone interact. energy: 0.050
local terms energy: -89.783827
where:
bonds (distance) C4'-P energy: -17.017
bonds (distance) P-C4' energy: -20.393
flat angles C4'-P-C4' energy: -20.017
flat angles P-C4'-P energy: -13.256
tors. eta vs tors. theta energy: -19.100
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: 5, replica: 4
=====================================
Write number: 320
Temperature: 1.157143
Total energy: -297.521016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.521016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.586394 (E_RNA)
where:
Base-Base interactions energy: -207.147
where: short stacking energy: -78.071
Base-Backbone interact. energy: -0.404
local terms energy: -90.035690
where:
bonds (distance) C4'-P energy: -18.436
bonds (distance) P-C4' energy: -19.037
flat angles C4'-P-C4' energy: -18.245
flat angles P-C4'-P energy: -13.845
tors. eta vs tors. theta energy: -20.473
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: 7
=====================================
Write number: 320
Temperature: 1.221429
Total energy: -307.510809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.510809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.685940 (E_RNA)
where:
Base-Base interactions energy: -222.947
where: short stacking energy: -88.908
Base-Backbone interact. energy: -0.449
local terms energy: -84.290718
where:
bonds (distance) C4'-P energy: -11.718
bonds (distance) P-C4' energy: -17.542
flat angles C4'-P-C4' energy: -17.665
flat angles P-C4'-P energy: -14.753
tors. eta vs tors. theta energy: -22.613
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: 8
=====================================
Write number: 320
Temperature: 1.285714
Total energy: -268.918686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.918686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.068700 (E_RNA)
where:
Base-Base interactions energy: -193.526
where: short stacking energy: -73.476
Base-Backbone interact. energy: -0.973
local terms energy: -74.569921
where:
bonds (distance) C4'-P energy: -19.176
bonds (distance) P-C4' energy: -17.805
flat angles C4'-P-C4' energy: -14.982
flat angles P-C4'-P energy: -7.144
tors. eta vs tors. theta energy: -15.463
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: 8, replica: 6
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -190.333545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.333545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.928887 (E_RNA)
where:
Base-Base interactions energy: -136.450
where: short stacking energy: -53.641
Base-Backbone interact. energy: 1.853
local terms energy: -64.331378
where:
bonds (distance) C4'-P energy: -15.731
bonds (distance) P-C4' energy: -11.935
flat angles C4'-P-C4' energy: -15.498
flat angles P-C4'-P energy: -11.620
tors. eta vs tors. theta energy: -9.547
Dist. restrs. and SS energy: 8.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 321
Temperature: 0.900000
Total energy: -325.761493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.761493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.916143 (E_RNA)
where:
Base-Base interactions energy: -230.879
where: short stacking energy: -93.712
Base-Backbone interact. energy: -0.201
local terms energy: -94.836022
where:
bonds (distance) C4'-P energy: -20.307
bonds (distance) P-C4' energy: -19.608
flat angles C4'-P-C4' energy: -19.955
flat angles P-C4'-P energy: -12.096
tors. eta vs tors. theta energy: -22.870
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: 1
=====================================
Write number: 321
Temperature: 0.964286
Total energy: -327.507911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.507911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.557959 (E_RNA)
where:
Base-Base interactions energy: -232.182
where: short stacking energy: -90.486
Base-Backbone interact. energy: 0.919
local terms energy: -96.294945
where:
bonds (distance) C4'-P energy: -24.001
bonds (distance) P-C4' energy: -18.208
flat angles C4'-P-C4' energy: -19.643
flat angles P-C4'-P energy: -15.524
tors. eta vs tors. theta energy: -18.920
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 321
Temperature: 1.028571
Total energy: -336.190862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.190862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.199199 (E_RNA)
where:
Base-Base interactions energy: -240.810
where: short stacking energy: -95.578
Base-Backbone interact. energy: 0.353
local terms energy: -95.741804
where:
bonds (distance) C4'-P energy: -17.355
bonds (distance) P-C4' energy: -15.331
flat angles C4'-P-C4' energy: -22.488
flat angles P-C4'-P energy: -15.072
tors. eta vs tors. theta energy: -25.496
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 321
Temperature: 1.092857
Total energy: -321.293837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.293837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.426881 (E_RNA)
where:
Base-Base interactions energy: -232.499
where: short stacking energy: -91.207
Base-Backbone interact. energy: -0.414
local terms energy: -88.513769
where:
bonds (distance) C4'-P energy: -19.571
bonds (distance) P-C4' energy: -20.662
flat angles C4'-P-C4' energy: -18.790
flat angles P-C4'-P energy: -7.246
tors. eta vs tors. theta energy: -22.245
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: 4
=====================================
Write number: 321
Temperature: 1.157143
Total energy: -302.776560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.776560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.782116 (E_RNA)
where:
Base-Base interactions energy: -214.342
where: short stacking energy: -84.456
Base-Backbone interact. energy: 0.216
local terms energy: -88.655569
where:
bonds (distance) C4'-P energy: -18.222
bonds (distance) P-C4' energy: -18.543
flat angles C4'-P-C4' energy: -23.859
flat angles P-C4'-P energy: -9.381
tors. eta vs tors. theta energy: -18.651
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 321
Temperature: 1.221429
Total energy: -275.842944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.842944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.061332 (E_RNA)
where:
Base-Base interactions energy: -193.941
where: short stacking energy: -75.856
Base-Backbone interact. energy: -0.243
local terms energy: -81.878069
where:
bonds (distance) C4'-P energy: -17.284
bonds (distance) P-C4' energy: -19.935
flat angles C4'-P-C4' energy: -16.669
flat angles P-C4'-P energy: -10.168
tors. eta vs tors. theta energy: -17.821
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: 7
=====================================
Write number: 321
Temperature: 1.285714
Total energy: -288.308964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.308964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.616356 (E_RNA)
where:
Base-Base interactions energy: -207.254
where: short stacking energy: -77.641
Base-Backbone interact. energy: -0.551
local terms energy: -80.811280
where:
bonds (distance) C4'-P energy: -14.334
bonds (distance) P-C4' energy: -21.089
flat angles C4'-P-C4' energy: -13.694
flat angles P-C4'-P energy: -8.428
tors. eta vs tors. theta energy: -23.266
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: 8, replica: 6
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -205.935609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.935609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.103414 (E_RNA)
where:
Base-Base interactions energy: -144.095
where: short stacking energy: -47.105
Base-Backbone interact. energy: -0.727
local terms energy: -66.282053
where:
bonds (distance) C4'-P energy: -16.117
bonds (distance) P-C4' energy: -17.546
flat angles C4'-P-C4' energy: -7.907
flat angles P-C4'-P energy: -10.166
tors. eta vs tors. theta energy: -14.546
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: 1, replica: 1
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -331.771973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.771973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.909793 (E_RNA)
where:
Base-Base interactions energy: -242.460
where: short stacking energy: -94.336
Base-Backbone interact. energy: -0.374
local terms energy: -89.075639
where:
bonds (distance) C4'-P energy: -17.335
bonds (distance) P-C4' energy: -16.758
flat angles C4'-P-C4' energy: -18.992
flat angles P-C4'-P energy: -16.062
tors. eta vs tors. theta energy: -19.929
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: 3
=====================================
Write number: 322
Temperature: 0.964286
Total energy: -321.165782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.165782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.381025 (E_RNA)
where:
Base-Base interactions energy: -238.941
where: short stacking energy: -92.825
Base-Backbone interact. energy: -0.327
local terms energy: -82.113092
where:
bonds (distance) C4'-P energy: -12.678
bonds (distance) P-C4' energy: -17.232
flat angles C4'-P-C4' energy: -14.972
flat angles P-C4'-P energy: -15.007
tors. eta vs tors. theta energy: -22.224
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 322
Temperature: 1.028571
Total energy: -321.159390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.159390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.209748 (E_RNA)
where:
Base-Base interactions energy: -232.607
where: short stacking energy: -84.906
Base-Backbone interact. energy: -0.681
local terms energy: -87.921015
where:
bonds (distance) C4'-P energy: -14.686
bonds (distance) P-C4' energy: -22.613
flat angles C4'-P-C4' energy: -17.877
flat angles P-C4'-P energy: -13.362
tors. eta vs tors. theta energy: -19.383
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: 5
=====================================
Write number: 322
Temperature: 1.092857
Total energy: -323.831788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.831788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.920043 (E_RNA)
where:
Base-Base interactions energy: -238.996
where: short stacking energy: -94.870
Base-Backbone interact. energy: 0.261
local terms energy: -85.184969
where:
bonds (distance) C4'-P energy: -17.312
bonds (distance) P-C4' energy: -20.320
flat angles C4'-P-C4' energy: -12.387
flat angles P-C4'-P energy: -11.389
tors. eta vs tors. theta energy: -23.777
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 322
Temperature: 1.157143
Total energy: -283.793061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.793061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.876585 (E_RNA)
where:
Base-Base interactions energy: -209.914
where: short stacking energy: -79.395
Base-Backbone interact. energy: -0.342
local terms energy: -73.620384
where:
bonds (distance) C4'-P energy: -10.147
bonds (distance) P-C4' energy: -16.783
flat angles C4'-P-C4' energy: -19.567
flat angles P-C4'-P energy: -11.171
tors. eta vs tors. theta energy: -15.952
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: 322
Temperature: 1.221429
Total energy: -297.078522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.078522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.102839 (E_RNA)
where:
Base-Base interactions energy: -217.103
where: short stacking energy: -78.014
Base-Backbone interact. energy: -0.236
local terms energy: -79.763789
where:
bonds (distance) C4'-P energy: -14.458
bonds (distance) P-C4' energy: -18.805
flat angles C4'-P-C4' energy: -17.571
flat angles P-C4'-P energy: -11.248
tors. eta vs tors. theta energy: -17.681
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: 7, replica: 7
=====================================
Write number: 322
Temperature: 1.285714
Total energy: -299.502368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.502368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.687094 (E_RNA)
where:
Base-Base interactions energy: -229.280
where: short stacking energy: -86.630
Base-Backbone interact. energy: 1.068
local terms energy: -71.474746
where:
bonds (distance) C4'-P energy: -20.970
bonds (distance) P-C4' energy: -8.042
flat angles C4'-P-C4' energy: -15.403
flat angles P-C4'-P energy: -9.271
tors. eta vs tors. theta energy: -17.788
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: 8, replica: 6
=====================================
Write number: 322
Temperature: 1.350000
Total energy: -205.939759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.939759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.682970 (E_RNA)
where:
Base-Base interactions energy: -140.211
where: short stacking energy: -43.579
Base-Backbone interact. energy: -0.334
local terms energy: -67.137850
where:
bonds (distance) C4'-P energy: -19.570
bonds (distance) P-C4' energy: -17.337
flat angles C4'-P-C4' energy: -12.885
flat angles P-C4'-P energy: -10.696
tors. eta vs tors. theta energy: -6.650
Dist. restrs. and SS energy: 1.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 323
Temperature: 0.900000
Total energy: -329.439600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.439600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.700569 (E_RNA)
where:
Base-Base interactions energy: -234.025
where: short stacking energy: -89.793
Base-Backbone interact. energy: -0.478
local terms energy: -95.197387
where:
bonds (distance) C4'-P energy: -17.244
bonds (distance) P-C4' energy: -16.630
flat angles C4'-P-C4' energy: -23.795
flat angles P-C4'-P energy: -15.288
tors. eta vs tors. theta energy: -22.241
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: 2, replica: 2
=====================================
Write number: 323
Temperature: 0.964286
Total energy: -326.601564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.601564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.809826 (E_RNA)
where:
Base-Base interactions energy: -236.475
where: short stacking energy: -90.313
Base-Backbone interact. energy: -0.273
local terms energy: -90.061938
where:
bonds (distance) C4'-P energy: -18.097
bonds (distance) P-C4' energy: -19.496
flat angles C4'-P-C4' energy: -20.633
flat angles P-C4'-P energy: -12.194
tors. eta vs tors. theta energy: -19.641
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: 3
=====================================
Write number: 323
Temperature: 1.028571
Total energy: -318.771471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.771471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.921372 (E_RNA)
where:
Base-Base interactions energy: -238.948
where: short stacking energy: -90.598
Base-Backbone interact. energy: -0.975
local terms energy: -78.998511
where:
bonds (distance) C4'-P energy: -11.783
bonds (distance) P-C4' energy: -15.010
flat angles C4'-P-C4' energy: -19.235
flat angles P-C4'-P energy: -9.372
tors. eta vs tors. theta energy: -23.599
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: 5
=====================================
Write number: 323
Temperature: 1.092857
Total energy: -324.325823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.325823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.408761 (E_RNA)
where:
Base-Base interactions energy: -234.391
where: short stacking energy: -91.219
Base-Backbone interact. energy: -0.495
local terms energy: -89.522814
where:
bonds (distance) C4'-P energy: -15.166
bonds (distance) P-C4' energy: -19.449
flat angles C4'-P-C4' energy: -20.135
flat angles P-C4'-P energy: -13.804
tors. eta vs tors. theta energy: -20.969
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 323
Temperature: 1.157143
Total energy: -278.746945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.746945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.933473 (E_RNA)
where:
Base-Base interactions energy: -199.164
where: short stacking energy: -78.338
Base-Backbone interact. energy: 1.151
local terms energy: -80.920672
where:
bonds (distance) C4'-P energy: -18.167
bonds (distance) P-C4' energy: -17.688
flat angles C4'-P-C4' energy: -21.757
flat angles P-C4'-P energy: -9.642
tors. eta vs tors. theta energy: -13.666
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: 7
=====================================
Write number: 323
Temperature: 1.221429
Total energy: -308.532431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.532431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.606059 (E_RNA)
where:
Base-Base interactions energy: -221.520
where: short stacking energy: -80.703
Base-Backbone interact. energy: -1.313
local terms energy: -85.773551
where:
bonds (distance) C4'-P energy: -14.948
bonds (distance) P-C4' energy: -20.753
flat angles C4'-P-C4' energy: -15.774
flat angles P-C4'-P energy: -13.124
tors. eta vs tors. theta energy: -21.175
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: 4
=====================================
Write number: 323
Temperature: 1.285714
Total energy: -277.148368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.148368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.470785 (E_RNA)
where:
Base-Base interactions energy: -209.571
where: short stacking energy: -80.174
Base-Backbone interact. energy: -0.734
local terms energy: -67.165257
where:
bonds (distance) C4'-P energy: -9.493
bonds (distance) P-C4' energy: -15.113
flat angles C4'-P-C4' energy: -12.045
flat angles P-C4'-P energy: -10.761
tors. eta vs tors. theta energy: -19.754
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: 6
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -199.126892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.126892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.576651 (E_RNA)
where:
Base-Base interactions energy: -132.599
where: short stacking energy: -43.779
Base-Backbone interact. energy: -0.209
local terms energy: -67.767820
where:
bonds (distance) C4'-P energy: -11.179
bonds (distance) P-C4' energy: -19.746
flat angles C4'-P-C4' energy: -17.012
flat angles P-C4'-P energy: -9.373
tors. eta vs tors. theta energy: -10.459
Dist. restrs. and SS energy: 1.450 (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: 324
Temperature: 0.900000
Total energy: -323.248846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.248846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.510668 (E_RNA)
where:
Base-Base interactions energy: -234.569
where: short stacking energy: -87.184
Base-Backbone interact. energy: -1.645
local terms energy: -87.295970
where:
bonds (distance) C4'-P energy: -21.032
bonds (distance) P-C4' energy: -20.918
flat angles C4'-P-C4' energy: -15.367
flat angles P-C4'-P energy: -10.953
tors. eta vs tors. theta energy: -19.025
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 324
Temperature: 0.964286
Total energy: -318.339254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.339254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.699553 (E_RNA)
where:
Base-Base interactions energy: -223.361
where: short stacking energy: -83.272
Base-Backbone interact. energy: -0.473
local terms energy: -94.865444
where:
bonds (distance) C4'-P energy: -16.586
bonds (distance) P-C4' energy: -21.259
flat angles C4'-P-C4' energy: -20.044
flat angles P-C4'-P energy: -14.518
tors. eta vs tors. theta energy: -22.457
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 324
Temperature: 1.028571
Total energy: -321.271025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.271025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.448000 (E_RNA)
where:
Base-Base interactions energy: -234.504
where: short stacking energy: -95.688
Base-Backbone interact. energy: -1.300
local terms energy: -85.644439
where:
bonds (distance) C4'-P energy: -13.038
bonds (distance) P-C4' energy: -16.741
flat angles C4'-P-C4' energy: -19.974
flat angles P-C4'-P energy: -13.123
tors. eta vs tors. theta energy: -22.768
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: 5
=====================================
Write number: 324
Temperature: 1.092857
Total energy: -322.223365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.223365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.265369 (E_RNA)
where:
Base-Base interactions energy: -238.300
where: short stacking energy: -92.604
Base-Backbone interact. energy: -0.713
local terms energy: -83.252328
where:
bonds (distance) C4'-P energy: -11.188
bonds (distance) P-C4' energy: -21.062
flat angles C4'-P-C4' energy: -20.644
flat angles P-C4'-P energy: -8.436
tors. eta vs tors. theta energy: -21.923
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: 7
=====================================
Write number: 324
Temperature: 1.157143
Total energy: -312.207040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.207040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.312536 (E_RNA)
where:
Base-Base interactions energy: -228.925
where: short stacking energy: -79.960
Base-Backbone interact. energy: -0.142
local terms energy: -83.246471
where:
bonds (distance) C4'-P energy: -17.103
bonds (distance) P-C4' energy: -16.699
flat angles C4'-P-C4' energy: -16.907
flat angles P-C4'-P energy: -14.738
tors. eta vs tors. theta energy: -17.799
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: 8
=====================================
Write number: 324
Temperature: 1.221429
Total energy: -275.483990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.483990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.518515 (E_RNA)
where:
Base-Base interactions energy: -196.428
where: short stacking energy: -71.460
Base-Backbone interact. energy: -0.539
local terms energy: -78.551602
where:
bonds (distance) C4'-P energy: -10.550
bonds (distance) P-C4' energy: -20.682
flat angles C4'-P-C4' energy: -19.584
flat angles P-C4'-P energy: -14.473
tors. eta vs tors. theta energy: -13.263
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 324
Temperature: 1.285714
Total energy: -280.133900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.133900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.242514 (E_RNA)
where:
Base-Base interactions energy: -195.340
where: short stacking energy: -75.227
Base-Backbone interact. energy: -0.328
local terms energy: -84.574327
where:
bonds (distance) C4'-P energy: -16.230
bonds (distance) P-C4' energy: -17.258
flat angles C4'-P-C4' energy: -17.167
flat angles P-C4'-P energy: -12.661
tors. eta vs tors. theta energy: -21.259
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: 6
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -184.710259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.710259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.634474 (E_RNA)
where:
Base-Base interactions energy: -125.990
where: short stacking energy: -46.919
Base-Backbone interact. energy: -0.100
local terms energy: -62.544956
where:
bonds (distance) C4'-P energy: -18.255
bonds (distance) P-C4' energy: -17.847
flat angles C4'-P-C4' energy: -13.872
flat angles P-C4'-P energy: -3.026
tors. eta vs tors. theta energy: -9.545
Dist. restrs. and SS energy: 3.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -317.833890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.833890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.054076 (E_RNA)
where:
Base-Base interactions energy: -226.591
where: short stacking energy: -85.858
Base-Backbone interact. energy: -0.296
local terms energy: -91.167039
where:
bonds (distance) C4'-P energy: -14.856
bonds (distance) P-C4' energy: -19.294
flat angles C4'-P-C4' energy: -22.227
flat angles P-C4'-P energy: -12.134
tors. eta vs tors. theta energy: -22.656
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 325
Temperature: 0.964286
Total energy: -318.766978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.766978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.188206 (E_RNA)
where:
Base-Base interactions energy: -223.300
where: short stacking energy: -84.970
Base-Backbone interact. energy: 1.084
local terms energy: -96.972449
where:
bonds (distance) C4'-P energy: -14.959
bonds (distance) P-C4' energy: -18.336
flat angles C4'-P-C4' energy: -22.501
flat angles P-C4'-P energy: -12.714
tors. eta vs tors. theta energy: -28.462
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: 3, replica: 1
=====================================
Write number: 325
Temperature: 1.028571
Total energy: -327.849666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.849666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.852173 (E_RNA)
where:
Base-Base interactions energy: -233.361
where: short stacking energy: -94.332
Base-Backbone interact. energy: 2.156
local terms energy: -96.647068
where:
bonds (distance) C4'-P energy: -20.599
bonds (distance) P-C4' energy: -16.866
flat angles C4'-P-C4' energy: -19.967
flat angles P-C4'-P energy: -17.442
tors. eta vs tors. theta energy: -21.773
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: 5
=====================================
Write number: 325
Temperature: 1.092857
Total energy: -323.062541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.062541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.239923 (E_RNA)
where:
Base-Base interactions energy: -241.290
where: short stacking energy: -94.497
Base-Backbone interact. energy: -0.716
local terms energy: -81.234430
where:
bonds (distance) C4'-P energy: -14.976
bonds (distance) P-C4' energy: -17.316
flat angles C4'-P-C4' energy: -16.793
flat angles P-C4'-P energy: -12.484
tors. eta vs tors. theta energy: -19.666
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: 325
Temperature: 1.157143
Total energy: -313.804814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.804814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.013549 (E_RNA)
where:
Base-Base interactions energy: -227.480
where: short stacking energy: -76.903
Base-Backbone interact. energy: -0.088
local terms energy: -86.445431
where:
bonds (distance) C4'-P energy: -19.085
bonds (distance) P-C4' energy: -21.284
flat angles C4'-P-C4' energy: -14.891
flat angles P-C4'-P energy: -13.489
tors. eta vs tors. theta energy: -17.695
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: 8
=====================================
Write number: 325
Temperature: 1.221429
Total energy: -281.820010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.820010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.820010 (E_RNA)
where:
Base-Base interactions energy: -199.211
where: short stacking energy: -81.107
Base-Backbone interact. energy: -0.213
local terms energy: -82.395551
where:
bonds (distance) C4'-P energy: -13.509
bonds (distance) P-C4' energy: -17.833
flat angles C4'-P-C4' energy: -13.355
flat angles P-C4'-P energy: -17.171
tors. eta vs tors. theta energy: -20.528
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 325
Temperature: 1.285714
Total energy: -286.079429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.079429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.323826 (E_RNA)
where:
Base-Base interactions energy: -213.797
where: short stacking energy: -73.303
Base-Backbone interact. energy: -0.443
local terms energy: -72.083639
where:
bonds (distance) C4'-P energy: -11.316
bonds (distance) P-C4' energy: -20.271
flat angles C4'-P-C4' energy: -12.101
flat angles P-C4'-P energy: -10.558
tors. eta vs tors. theta energy: -17.838
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: 6
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -177.738508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.738508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.234727 (E_RNA)
where:
Base-Base interactions energy: -118.958
where: short stacking energy: -44.120
Base-Backbone interact. energy: 1.470
local terms energy: -65.746322
where:
bonds (distance) C4'-P energy: -18.979
bonds (distance) P-C4' energy: -17.677
flat angles C4'-P-C4' energy: -13.123
flat angles P-C4'-P energy: -11.030
tors. eta vs tors. theta energy: -4.936
Dist. restrs. and SS energy: 5.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -332.902406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.902406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.920510 (E_RNA)
where:
Base-Base interactions energy: -236.775
where: short stacking energy: -92.975
Base-Backbone interact. energy: -0.790
local terms energy: -95.354589
where:
bonds (distance) C4'-P energy: -20.432
bonds (distance) P-C4' energy: -20.235
flat angles C4'-P-C4' energy: -20.842
flat angles P-C4'-P energy: -11.150
tors. eta vs tors. theta energy: -22.696
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: 3
=====================================
Write number: 326
Temperature: 0.964286
Total energy: -337.029889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.029889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.034690 (E_RNA)
where:
Base-Base interactions energy: -236.235
where: short stacking energy: -98.703
Base-Backbone interact. energy: -0.338
local terms energy: -100.461355
where:
bonds (distance) C4'-P energy: -16.881
bonds (distance) P-C4' energy: -20.611
flat angles C4'-P-C4' energy: -20.311
flat angles P-C4'-P energy: -16.390
tors. eta vs tors. theta energy: -26.269
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: 1
=====================================
Write number: 326
Temperature: 1.028571
Total energy: -323.723472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.723472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.853361 (E_RNA)
where:
Base-Base interactions energy: -229.656
where: short stacking energy: -94.434
Base-Backbone interact. energy: -0.281
local terms energy: -93.915745
where:
bonds (distance) C4'-P energy: -18.245
bonds (distance) P-C4' energy: -18.864
flat angles C4'-P-C4' energy: -16.417
flat angles P-C4'-P energy: -14.783
tors. eta vs tors. theta energy: -25.607
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: 326
Temperature: 1.092857
Total energy: -316.754720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.754720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.972227 (E_RNA)
where:
Base-Base interactions energy: -229.743
where: short stacking energy: -90.502
Base-Backbone interact. energy: -0.255
local terms energy: -86.974880
where:
bonds (distance) C4'-P energy: -18.715
bonds (distance) P-C4' energy: -16.966
flat angles C4'-P-C4' energy: -16.110
flat angles P-C4'-P energy: -11.054
tors. eta vs tors. theta energy: -24.130
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: 5, replica: 7
=====================================
Write number: 326
Temperature: 1.157143
Total energy: -313.573572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.573572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.950213 (E_RNA)
where:
Base-Base interactions energy: -232.197
where: short stacking energy: -88.643
Base-Backbone interact. energy: -0.381
local terms energy: -81.371920
where:
bonds (distance) C4'-P energy: -18.643
bonds (distance) P-C4' energy: -14.682
flat angles C4'-P-C4' energy: -17.079
flat angles P-C4'-P energy: -11.069
tors. eta vs tors. theta energy: -19.900
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: 6, replica: 8
=====================================
Write number: 326
Temperature: 1.221429
Total energy: -283.483727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.483727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.657592 (E_RNA)
where:
Base-Base interactions energy: -202.262
where: short stacking energy: -79.304
Base-Backbone interact. energy: -0.368
local terms energy: -81.027355
where:
bonds (distance) C4'-P energy: -16.060
bonds (distance) P-C4' energy: -17.090
flat angles C4'-P-C4' energy: -17.697
flat angles P-C4'-P energy: -10.426
tors. eta vs tors. theta energy: -19.754
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: 7, replica: 4
=====================================
Write number: 326
Temperature: 1.285714
Total energy: -309.516910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.516910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.850175 (E_RNA)
where:
Base-Base interactions energy: -222.327
where: short stacking energy: -83.480
Base-Backbone interact. energy: -0.597
local terms energy: -86.925853
where:
bonds (distance) C4'-P energy: -17.190
bonds (distance) P-C4' energy: -17.059
flat angles C4'-P-C4' energy: -14.454
flat angles P-C4'-P energy: -18.877
tors. eta vs tors. theta energy: -19.346
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -194.324187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.324187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.416870 (E_RNA)
where:
Base-Base interactions energy: -129.023
where: short stacking energy: -45.938
Base-Backbone interact. energy: -1.015
local terms energy: -68.378283
where:
bonds (distance) C4'-P energy: -12.462
bonds (distance) P-C4' energy: -18.938
flat angles C4'-P-C4' energy: -20.312
flat angles P-C4'-P energy: -11.585
tors. eta vs tors. theta energy: -5.081
Dist. restrs. and SS energy: 4.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 327
Temperature: 0.900000
Total energy: -321.453552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.453552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.571323 (E_RNA)
where:
Base-Base interactions energy: -231.367
where: short stacking energy: -88.181
Base-Backbone interact. energy: -0.336
local terms energy: -89.868741
where:
bonds (distance) C4'-P energy: -18.242
bonds (distance) P-C4' energy: -15.001
flat angles C4'-P-C4' energy: -21.291
flat angles P-C4'-P energy: -12.229
tors. eta vs tors. theta energy: -23.105
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: 3
=====================================
Write number: 327
Temperature: 0.964286
Total energy: -323.048781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.048781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.183573 (E_RNA)
where:
Base-Base interactions energy: -224.546
where: short stacking energy: -88.164
Base-Backbone interact. energy: -0.390
local terms energy: -98.247997
where:
bonds (distance) C4'-P energy: -23.139
bonds (distance) P-C4' energy: -18.047
flat angles C4'-P-C4' energy: -21.695
flat angles P-C4'-P energy: -14.707
tors. eta vs tors. theta energy: -20.661
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: 3, replica: 1
=====================================
Write number: 327
Temperature: 1.028571
Total energy: -322.394468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.394468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.639182 (E_RNA)
where:
Base-Base interactions energy: -226.060
where: short stacking energy: -91.219
Base-Backbone interact. energy: -0.120
local terms energy: -96.459754
where:
bonds (distance) C4'-P energy: -19.545
bonds (distance) P-C4' energy: -20.345
flat angles C4'-P-C4' energy: -20.393
flat angles P-C4'-P energy: -11.500
tors. eta vs tors. theta energy: -24.678
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 327
Temperature: 1.092857
Total energy: -314.070073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.070073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.532670 (E_RNA)
where:
Base-Base interactions energy: -220.304
where: short stacking energy: -90.693
Base-Backbone interact. energy: 0.002
local terms energy: -94.230184
where:
bonds (distance) C4'-P energy: -22.531
bonds (distance) P-C4' energy: -22.882
flat angles C4'-P-C4' energy: -17.542
flat angles P-C4'-P energy: -12.341
tors. eta vs tors. theta energy: -18.933
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: 5, replica: 5
=====================================
Write number: 327
Temperature: 1.157143
Total energy: -315.570133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.570133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.600882 (E_RNA)
where:
Base-Base interactions energy: -227.410
where: short stacking energy: -91.193
Base-Backbone interact. energy: -0.261
local terms energy: -87.929377
where:
bonds (distance) C4'-P energy: -16.028
bonds (distance) P-C4' energy: -21.869
flat angles C4'-P-C4' energy: -14.900
flat angles P-C4'-P energy: -12.267
tors. eta vs tors. theta energy: -22.865
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: 4
=====================================
Write number: 327
Temperature: 1.221429
Total energy: -313.258936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.258936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.424025 (E_RNA)
where:
Base-Base interactions energy: -223.427
where: short stacking energy: -91.025
Base-Backbone interact. energy: -1.114
local terms energy: -88.882689
where:
bonds (distance) C4'-P energy: -17.675
bonds (distance) P-C4' energy: -18.515
flat angles C4'-P-C4' energy: -21.643
flat angles P-C4'-P energy: -6.573
tors. eta vs tors. theta energy: -24.477
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: 7, replica: 8
=====================================
Write number: 327
Temperature: 1.285714
Total energy: -285.946445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.946445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.185815 (E_RNA)
where:
Base-Base interactions energy: -209.508
where: short stacking energy: -82.007
Base-Backbone interact. energy: 0.151
local terms energy: -76.828927
where:
bonds (distance) C4'-P energy: -12.673
bonds (distance) P-C4' energy: -15.690
flat angles C4'-P-C4' energy: -16.675
flat angles P-C4'-P energy: -12.489
tors. eta vs tors. theta energy: -19.303
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: 6
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -195.566894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.566894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.602214 (E_RNA)
where:
Base-Base interactions energy: -133.542
where: short stacking energy: -52.920
Base-Backbone interact. energy: -0.550
local terms energy: -66.509904
where:
bonds (distance) C4'-P energy: -14.321
bonds (distance) P-C4' energy: -17.289
flat angles C4'-P-C4' energy: -12.185
flat angles P-C4'-P energy: -9.636
tors. eta vs tors. theta energy: -13.080
Dist. restrs. and SS energy: 5.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 328
Temperature: 0.900000
Total energy: -333.857232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.857232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.867226 (E_RNA)
where:
Base-Base interactions energy: -242.704
where: short stacking energy: -90.817
Base-Backbone interact. energy: -0.161
local terms energy: -91.001816
where:
bonds (distance) C4'-P energy: -14.557
bonds (distance) P-C4' energy: -17.946
flat angles C4'-P-C4' energy: -22.989
flat angles P-C4'-P energy: -13.715
tors. eta vs tors. theta energy: -21.795
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 328
Temperature: 0.964286
Total energy: -316.175214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.175214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.233998 (E_RNA)
where:
Base-Base interactions energy: -219.152
where: short stacking energy: -82.173
Base-Backbone interact. energy: -0.872
local terms energy: -96.209707
where:
bonds (distance) C4'-P energy: -22.178
bonds (distance) P-C4' energy: -19.018
flat angles C4'-P-C4' energy: -19.916
flat angles P-C4'-P energy: -15.510
tors. eta vs tors. theta energy: -19.587
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: 328
Temperature: 1.028571
Total energy: -322.965928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.965928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.073723 (E_RNA)
where:
Base-Base interactions energy: -233.897
where: short stacking energy: -96.616
Base-Backbone interact. energy: 0.443
local terms energy: -89.619814
where:
bonds (distance) C4'-P energy: -14.448
bonds (distance) P-C4' energy: -14.246
flat angles C4'-P-C4' energy: -20.304
flat angles P-C4'-P energy: -17.325
tors. eta vs tors. theta energy: -23.297
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: 328
Temperature: 1.092857
Total energy: -312.277560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.277560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.340652 (E_RNA)
where:
Base-Base interactions energy: -226.554
where: short stacking energy: -83.131
Base-Backbone interact. energy: 0.056
local terms energy: -85.842325
where:
bonds (distance) C4'-P energy: -9.254
bonds (distance) P-C4' energy: -16.520
flat angles C4'-P-C4' energy: -23.039
flat angles P-C4'-P energy: -14.162
tors. eta vs tors. theta energy: -22.868
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: 4
=====================================
Write number: 328
Temperature: 1.157143
Total energy: -303.627811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.627811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.727589 (E_RNA)
where:
Base-Base interactions energy: -211.310
where: short stacking energy: -86.874
Base-Backbone interact. energy: -1.508
local terms energy: -90.909094
where:
bonds (distance) C4'-P energy: -15.100
bonds (distance) P-C4' energy: -18.663
flat angles C4'-P-C4' energy: -18.547
flat angles P-C4'-P energy: -16.330
tors. eta vs tors. theta energy: -22.270
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: 5
=====================================
Write number: 328
Temperature: 1.221429
Total energy: -289.150449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.150449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.392550 (E_RNA)
where:
Base-Base interactions energy: -204.908
where: short stacking energy: -81.464
Base-Backbone interact. energy: -0.780
local terms energy: -83.705291
where:
bonds (distance) C4'-P energy: -16.565
bonds (distance) P-C4' energy: -16.731
flat angles C4'-P-C4' energy: -18.986
flat angles P-C4'-P energy: -12.390
tors. eta vs tors. theta energy: -19.034
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: 8
=====================================
Write number: 328
Temperature: 1.285714
Total energy: -296.359967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.359967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.430544 (E_RNA)
where:
Base-Base interactions energy: -209.029
where: short stacking energy: -76.365
Base-Backbone interact. energy: -0.329
local terms energy: -87.072926
where:
bonds (distance) C4'-P energy: -15.625
bonds (distance) P-C4' energy: -17.963
flat angles C4'-P-C4' energy: -19.179
flat angles P-C4'-P energy: -13.979
tors. eta vs tors. theta energy: -20.326
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: 8, replica: 6
=====================================
Write number: 328
Temperature: 1.350000
Total energy: -198.195036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.195036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.946540 (E_RNA)
where:
Base-Base interactions energy: -143.669
where: short stacking energy: -60.961
Base-Backbone interact. energy: -0.609
local terms energy: -55.667861
where:
bonds (distance) C4'-P energy: -11.760
bonds (distance) P-C4' energy: -11.134
flat angles C4'-P-C4' energy: -13.600
flat angles P-C4'-P energy: -7.532
tors. eta vs tors. theta energy: -11.642
Dist. restrs. and SS energy: 1.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 329
Temperature: 0.900000
Total energy: -335.078211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.078211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.101416 (E_RNA)
where:
Base-Base interactions energy: -231.290
where: short stacking energy: -93.405
Base-Backbone interact. energy: -0.720
local terms energy: -103.091715
where:
bonds (distance) C4'-P energy: -19.822
bonds (distance) P-C4' energy: -20.557
flat angles C4'-P-C4' energy: -20.034
flat angles P-C4'-P energy: -16.649
tors. eta vs tors. theta energy: -26.030
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 329
Temperature: 0.964286
Total energy: -339.280968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.280968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.280968 (E_RNA)
where:
Base-Base interactions energy: -241.348
where: short stacking energy: -96.001
Base-Backbone interact. energy: -0.318
local terms energy: -97.615066
where:
bonds (distance) C4'-P energy: -22.546
bonds (distance) P-C4' energy: -17.554
flat angles C4'-P-C4' energy: -22.298
flat angles P-C4'-P energy: -11.720
tors. eta vs tors. theta energy: -23.497
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: 3, replica: 2
=====================================
Write number: 329
Temperature: 1.028571
Total energy: -308.067265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.067265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.147107 (E_RNA)
where:
Base-Base interactions energy: -221.972
where: short stacking energy: -79.283
Base-Backbone interact. energy: -1.098
local terms energy: -85.077433
where:
bonds (distance) C4'-P energy: -23.752
bonds (distance) P-C4' energy: -20.051
flat angles C4'-P-C4' energy: -17.429
flat angles P-C4'-P energy: -7.470
tors. eta vs tors. theta energy: -16.375
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: 329
Temperature: 1.092857
Total energy: -311.773760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.773760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.862456 (E_RNA)
where:
Base-Base interactions energy: -215.816
where: short stacking energy: -78.554
Base-Backbone interact. energy: -0.174
local terms energy: -95.872781
where:
bonds (distance) C4'-P energy: -12.555
bonds (distance) P-C4' energy: -20.446
flat angles C4'-P-C4' energy: -22.361
flat angles P-C4'-P energy: -16.039
tors. eta vs tors. theta energy: -24.471
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: 4
=====================================
Write number: 329
Temperature: 1.157143
Total energy: -292.066926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.066926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.281855 (E_RNA)
where:
Base-Base interactions energy: -204.474
where: short stacking energy: -79.030
Base-Backbone interact. energy: -0.396
local terms energy: -87.411719
where:
bonds (distance) C4'-P energy: -16.652
bonds (distance) P-C4' energy: -16.985
flat angles C4'-P-C4' energy: -19.293
flat angles P-C4'-P energy: -16.691
tors. eta vs tors. theta energy: -17.791
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: 8
=====================================
Write number: 329
Temperature: 1.221429
Total energy: -295.487739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.487739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.611187 (E_RNA)
where:
Base-Base interactions energy: -211.516
where: short stacking energy: -89.081
Base-Backbone interact. energy: -0.246
local terms energy: -83.849603
where:
bonds (distance) C4'-P energy: -15.222
bonds (distance) P-C4' energy: -18.157
flat angles C4'-P-C4' energy: -19.487
flat angles P-C4'-P energy: -7.785
tors. eta vs tors. theta energy: -23.198
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: 7, replica: 5
=====================================
Write number: 329
Temperature: 1.285714
Total energy: -279.989110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.989110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.247691 (E_RNA)
where:
Base-Base interactions energy: -211.952
where: short stacking energy: -78.080
Base-Backbone interact. energy: -0.655
local terms energy: -67.641018
where:
bonds (distance) C4'-P energy: -6.453
bonds (distance) P-C4' energy: -14.888
flat angles C4'-P-C4' energy: -22.397
flat angles P-C4'-P energy: -7.731
tors. eta vs tors. theta energy: -16.173
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -202.217315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.217315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.008647 (E_RNA)
where:
Base-Base interactions energy: -132.104
where: short stacking energy: -54.642
Base-Backbone interact. energy: -1.250
local terms energy: -76.654717
where:
bonds (distance) C4'-P energy: -20.556
bonds (distance) P-C4' energy: -16.258
flat angles C4'-P-C4' energy: -14.784
flat angles P-C4'-P energy: -10.318
tors. eta vs tors. theta energy: -14.738
Dist. restrs. and SS energy: 7.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -335.747845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.747845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.834045 (E_RNA)
where:
Base-Base interactions energy: -242.392
where: short stacking energy: -94.014
Base-Backbone interact. energy: 0.805
local terms energy: -94.246936
where:
bonds (distance) C4'-P energy: -18.237
bonds (distance) P-C4' energy: -21.809
flat angles C4'-P-C4' energy: -19.407
flat angles P-C4'-P energy: -12.974
tors. eta vs tors. theta energy: -21.820
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: 3
=====================================
Write number: 330
Temperature: 0.964286
Total energy: -322.257787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.257787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.333164 (E_RNA)
where:
Base-Base interactions energy: -230.754
where: short stacking energy: -93.550
Base-Backbone interact. energy: -0.994
local terms energy: -90.584803
where:
bonds (distance) C4'-P energy: -17.692
bonds (distance) P-C4' energy: -16.909
flat angles C4'-P-C4' energy: -14.508
flat angles P-C4'-P energy: -14.828
tors. eta vs tors. theta energy: -26.649
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: 330
Temperature: 1.028571
Total energy: -324.893693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.893693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.931720 (E_RNA)
where:
Base-Base interactions energy: -229.474
where: short stacking energy: -89.559
Base-Backbone interact. energy: -0.231
local terms energy: -95.227215
where:
bonds (distance) C4'-P energy: -19.820
bonds (distance) P-C4' energy: -17.622
flat angles C4'-P-C4' energy: -20.687
flat angles P-C4'-P energy: -15.319
tors. eta vs tors. theta energy: -21.778
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 330
Temperature: 1.092857
Total energy: -306.885818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.885818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.261468 (E_RNA)
where:
Base-Base interactions energy: -221.452
where: short stacking energy: -84.306
Base-Backbone interact. energy: -0.835
local terms energy: -84.974839
where:
bonds (distance) C4'-P energy: -9.112
bonds (distance) P-C4' energy: -15.401
flat angles C4'-P-C4' energy: -21.889
flat angles P-C4'-P energy: -15.665
tors. eta vs tors. theta energy: -22.908
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: 8
=====================================
Write number: 330
Temperature: 1.157143
Total energy: -295.948156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.948156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.305289 (E_RNA)
where:
Base-Base interactions energy: -206.932
where: short stacking energy: -82.391
Base-Backbone interact. energy: -0.428
local terms energy: -88.944686
where:
bonds (distance) C4'-P energy: -16.702
bonds (distance) P-C4' energy: -19.995
flat angles C4'-P-C4' energy: -20.303
flat angles P-C4'-P energy: -11.808
tors. eta vs tors. theta energy: -20.137
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: 4
=====================================
Write number: 330
Temperature: 1.221429
Total energy: -286.759440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.759440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.776686 (E_RNA)
where:
Base-Base interactions energy: -207.677
where: short stacking energy: -73.760
Base-Backbone interact. energy: -0.734
local terms energy: -78.365629
where:
bonds (distance) C4'-P energy: -19.160
bonds (distance) P-C4' energy: -10.784
flat angles C4'-P-C4' energy: -18.894
flat angles P-C4'-P energy: -11.266
tors. eta vs tors. theta energy: -18.261
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: 5
=====================================
Write number: 330
Temperature: 1.285714
Total energy: -280.945641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.945641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.103955 (E_RNA)
where:
Base-Base interactions energy: -202.228
where: short stacking energy: -73.943
Base-Backbone interact. energy: -0.106
local terms energy: -78.769708
where:
bonds (distance) C4'-P energy: -14.856
bonds (distance) P-C4' energy: -21.308
flat angles C4'-P-C4' energy: -16.220
flat angles P-C4'-P energy: -9.607
tors. eta vs tors. theta energy: -16.778
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -215.026528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.026528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.052963 (E_RNA)
where:
Base-Base interactions energy: -151.350
where: short stacking energy: -60.626
Base-Backbone interact. energy: -0.636
local terms energy: -69.066927
where:
bonds (distance) C4'-P energy: -19.657
bonds (distance) P-C4' energy: -13.161
flat angles C4'-P-C4' energy: -13.907
flat angles P-C4'-P energy: -11.069
tors. eta vs tors. theta energy: -11.273
Dist. restrs. and SS energy: 6.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 331
Temperature: 0.900000
Total energy: -348.722456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.722456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.907785 (E_RNA)
where:
Base-Base interactions energy: -246.844
where: short stacking energy: -100.655
Base-Backbone interact. energy: -0.278
local terms energy: -101.785836
where:
bonds (distance) C4'-P energy: -19.769
bonds (distance) P-C4' energy: -23.047
flat angles C4'-P-C4' energy: -19.539
flat angles P-C4'-P energy: -18.099
tors. eta vs tors. theta energy: -21.332
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 331
Temperature: 0.964286
Total energy: -322.447997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.447997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.650995 (E_RNA)
where:
Base-Base interactions energy: -226.189
where: short stacking energy: -86.670
Base-Backbone interact. energy: -0.368
local terms energy: -96.093625
where:
bonds (distance) C4'-P energy: -15.588
bonds (distance) P-C4' energy: -18.235
flat angles C4'-P-C4' energy: -19.654
flat angles P-C4'-P energy: -16.564
tors. eta vs tors. theta energy: -26.053
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: 3
=====================================
Write number: 331
Temperature: 1.028571
Total energy: -323.919642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.919642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.086317 (E_RNA)
where:
Base-Base interactions energy: -228.915
where: short stacking energy: -90.428
Base-Backbone interact. energy: -0.739
local terms energy: -94.432762
where:
bonds (distance) C4'-P energy: -20.672
bonds (distance) P-C4' energy: -19.558
flat angles C4'-P-C4' energy: -17.268
flat angles P-C4'-P energy: -12.977
tors. eta vs tors. theta energy: -23.957
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 331
Temperature: 1.092857
Total energy: -304.824049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.824049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.849804 (E_RNA)
where:
Base-Base interactions energy: -213.165
where: short stacking energy: -75.782
Base-Backbone interact. energy: -1.124
local terms energy: -90.561347
where:
bonds (distance) C4'-P energy: -15.609
bonds (distance) P-C4' energy: -18.634
flat angles C4'-P-C4' energy: -22.393
flat angles P-C4'-P energy: -12.293
tors. eta vs tors. theta energy: -21.632
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: 8
=====================================
Write number: 331
Temperature: 1.157143
Total energy: -281.750446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.750446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.013756 (E_RNA)
where:
Base-Base interactions energy: -204.381
where: short stacking energy: -76.876
Base-Backbone interact. energy: -0.075
local terms energy: -77.558028
where:
bonds (distance) C4'-P energy: -20.680
bonds (distance) P-C4' energy: -16.445
flat angles C4'-P-C4' energy: -16.101
flat angles P-C4'-P energy: -11.885
tors. eta vs tors. theta energy: -12.447
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 331
Temperature: 1.221429
Total energy: -285.119821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.119821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.541553 (E_RNA)
where:
Base-Base interactions energy: -199.885
where: short stacking energy: -78.590
Base-Backbone interact. energy: -1.028
local terms energy: -84.629346
where:
bonds (distance) C4'-P energy: -20.904
bonds (distance) P-C4' energy: -15.086
flat angles C4'-P-C4' energy: -17.666
flat angles P-C4'-P energy: -13.880
tors. eta vs tors. theta energy: -17.095
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: 5
=====================================
Write number: 331
Temperature: 1.285714
Total energy: -288.824505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.824505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.839973 (E_RNA)
where:
Base-Base interactions energy: -202.336
where: short stacking energy: -72.808
Base-Backbone interact. energy: -0.542
local terms energy: -85.962241
where:
bonds (distance) C4'-P energy: -18.267
bonds (distance) P-C4' energy: -11.886
flat angles C4'-P-C4' energy: -22.333
flat angles P-C4'-P energy: -13.539
tors. eta vs tors. theta energy: -19.937
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: 8, replica: 6
=====================================
Write number: 331
Temperature: 1.350000
Total energy: -224.869590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.869590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.468581 (E_RNA)
where:
Base-Base interactions energy: -154.566
where: short stacking energy: -60.244
Base-Backbone interact. energy: -0.916
local terms energy: -71.986639
where:
bonds (distance) C4'-P energy: -16.508
bonds (distance) P-C4' energy: -16.022
flat angles C4'-P-C4' energy: -17.837
flat angles P-C4'-P energy: -5.921
tors. eta vs tors. theta energy: -15.698
Dist. restrs. and SS energy: 2.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -338.577212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.577212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.601537 (E_RNA)
where:
Base-Base interactions energy: -246.549
where: short stacking energy: -90.705
Base-Backbone interact. energy: -0.457
local terms energy: -91.595223
where:
bonds (distance) C4'-P energy: -19.578
bonds (distance) P-C4' energy: -16.527
flat angles C4'-P-C4' energy: -20.050
flat angles P-C4'-P energy: -12.174
tors. eta vs tors. theta energy: -23.266
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: 1
=====================================
Write number: 332
Temperature: 0.964286
Total energy: -311.887111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.887111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.326178 (E_RNA)
where:
Base-Base interactions energy: -218.459
where: short stacking energy: -84.429
Base-Backbone interact. energy: -0.152
local terms energy: -93.715800
where:
bonds (distance) C4'-P energy: -22.375
bonds (distance) P-C4' energy: -19.698
flat angles C4'-P-C4' energy: -18.967
flat angles P-C4'-P energy: -13.292
tors. eta vs tors. theta energy: -19.385
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 332
Temperature: 1.028571
Total energy: -305.602481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.602481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.836779 (E_RNA)
where:
Base-Base interactions energy: -215.316
where: short stacking energy: -82.415
Base-Backbone interact. energy: -0.591
local terms energy: -89.930235
where:
bonds (distance) C4'-P energy: -21.504
bonds (distance) P-C4' energy: -15.060
flat angles C4'-P-C4' energy: -13.807
flat angles P-C4'-P energy: -16.060
tors. eta vs tors. theta energy: -23.499
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 332
Temperature: 1.092857
Total energy: -313.959324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.959324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.968550 (E_RNA)
where:
Base-Base interactions energy: -226.320
where: short stacking energy: -85.742
Base-Backbone interact. energy: -0.554
local terms energy: -87.094614
where:
bonds (distance) C4'-P energy: -17.418
bonds (distance) P-C4' energy: -16.744
flat angles C4'-P-C4' energy: -20.203
flat angles P-C4'-P energy: -8.085
tors. eta vs tors. theta energy: -24.645
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: 332
Temperature: 1.157143
Total energy: -307.015147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.015147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.060297 (E_RNA)
where:
Base-Base interactions energy: -218.142
where: short stacking energy: -85.770
Base-Backbone interact. energy: 0.438
local terms energy: -89.356687
where:
bonds (distance) C4'-P energy: -13.298
bonds (distance) P-C4' energy: -19.293
flat angles C4'-P-C4' energy: -23.261
flat angles P-C4'-P energy: -13.542
tors. eta vs tors. theta energy: -19.962
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 332
Temperature: 1.221429
Total energy: -305.160622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.160622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.281480 (E_RNA)
where:
Base-Base interactions energy: -218.599
where: short stacking energy: -78.197
Base-Backbone interact. energy: 1.935
local terms energy: -88.617408
where:
bonds (distance) C4'-P energy: -15.664
bonds (distance) P-C4' energy: -14.620
flat angles C4'-P-C4' energy: -19.107
flat angles P-C4'-P energy: -16.900
tors. eta vs tors. theta energy: -22.326
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: 7, replica: 5
=====================================
Write number: 332
Temperature: 1.285714
Total energy: -272.951763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.951763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.601560 (E_RNA)
where:
Base-Base interactions energy: -192.486
where: short stacking energy: -79.973
Base-Backbone interact. energy: -0.332
local terms energy: -80.783753
where:
bonds (distance) C4'-P energy: -17.821
bonds (distance) P-C4' energy: -11.178
flat angles C4'-P-C4' energy: -18.482
flat angles P-C4'-P energy: -12.408
tors. eta vs tors. theta energy: -20.895
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: 8, replica: 6
=====================================
Write number: 332
Temperature: 1.350000
Total energy: -204.437341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.437341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.364662 (E_RNA)
where:
Base-Base interactions energy: -139.852
where: short stacking energy: -62.640
Base-Backbone interact. energy: -0.413
local terms energy: -71.099207
where:
bonds (distance) C4'-P energy: -15.018
bonds (distance) P-C4' energy: -18.329
flat angles C4'-P-C4' energy: -14.369
flat angles P-C4'-P energy: -9.146
tors. eta vs tors. theta energy: -14.236
Dist. restrs. and SS energy: 6.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 333
Temperature: 0.900000
Total energy: -345.922509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.922509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.970330 (E_RNA)
where:
Base-Base interactions energy: -243.778
where: short stacking energy: -99.862
Base-Backbone interact. energy: -0.894
local terms energy: -101.297708
where:
bonds (distance) C4'-P energy: -21.571
bonds (distance) P-C4' energy: -19.708
flat angles C4'-P-C4' energy: -21.214
flat angles P-C4'-P energy: -15.195
tors. eta vs tors. theta energy: -23.610
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: 1
=====================================
Write number: 333
Temperature: 0.964286
Total energy: -326.340973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.340973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.525529 (E_RNA)
where:
Base-Base interactions energy: -224.968
where: short stacking energy: -92.464
Base-Backbone interact. energy: 0.051
local terms energy: -101.608677
where:
bonds (distance) C4'-P energy: -19.199
bonds (distance) P-C4' energy: -18.842
flat angles C4'-P-C4' energy: -19.928
flat angles P-C4'-P energy: -17.878
tors. eta vs tors. theta energy: -25.762
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: 333
Temperature: 1.028571
Total energy: -319.527723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.527723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.662223 (E_RNA)
where:
Base-Base interactions energy: -227.890
where: short stacking energy: -91.514
Base-Backbone interact. energy: -1.172
local terms energy: -90.600223
where:
bonds (distance) C4'-P energy: -15.601
bonds (distance) P-C4' energy: -21.901
flat angles C4'-P-C4' energy: -15.380
flat angles P-C4'-P energy: -13.391
tors. eta vs tors. theta energy: -24.327
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: 3
=====================================
Write number: 333
Temperature: 1.092857
Total energy: -318.025522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.025522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.138524 (E_RNA)
where:
Base-Base interactions energy: -225.320
where: short stacking energy: -80.025
Base-Backbone interact. energy: -0.822
local terms energy: -91.996237
where:
bonds (distance) C4'-P energy: -17.626
bonds (distance) P-C4' energy: -18.971
flat angles C4'-P-C4' energy: -18.042
flat angles P-C4'-P energy: -14.297
tors. eta vs tors. theta energy: -23.060
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 333
Temperature: 1.157143
Total energy: -290.644293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.644293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.851723 (E_RNA)
where:
Base-Base interactions energy: -214.437
where: short stacking energy: -77.188
Base-Backbone interact. energy: -0.306
local terms energy: -76.108499
where:
bonds (distance) C4'-P energy: -17.066
bonds (distance) P-C4' energy: -14.440
flat angles C4'-P-C4' energy: -17.541
flat angles P-C4'-P energy: -13.434
tors. eta vs tors. theta energy: -13.627
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: 6, replica: 5
=====================================
Write number: 333
Temperature: 1.221429
Total energy: -288.803588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.803588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.328595 (E_RNA)
where:
Base-Base interactions energy: -214.453
where: short stacking energy: -74.831
Base-Backbone interact. energy: -0.436
local terms energy: -74.439647
where:
bonds (distance) C4'-P energy: -14.026
bonds (distance) P-C4' energy: -19.971
flat angles C4'-P-C4' energy: -13.434
flat angles P-C4'-P energy: -11.693
tors. eta vs tors. theta energy: -15.315
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 333
Temperature: 1.285714
Total energy: -272.120296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.120296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.209830 (E_RNA)
where:
Base-Base interactions energy: -200.934
where: short stacking energy: -76.321
Base-Backbone interact. energy: 2.599
local terms energy: -73.874836
where:
bonds (distance) C4'-P energy: -17.668
bonds (distance) P-C4' energy: -15.109
flat angles C4'-P-C4' energy: -17.572
flat angles P-C4'-P energy: -3.939
tors. eta vs tors. theta energy: -19.587
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: 8, replica: 6
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -193.290669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.290669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.399887 (E_RNA)
where:
Base-Base interactions energy: -130.322
where: short stacking energy: -49.914
Base-Backbone interact. energy: -0.367
local terms energy: -67.710848
where:
bonds (distance) C4'-P energy: -14.564
bonds (distance) P-C4' energy: -21.203
flat angles C4'-P-C4' energy: -12.031
flat angles P-C4'-P energy: -10.711
tors. eta vs tors. theta energy: -9.202
Dist. restrs. and SS energy: 5.109 (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: 7
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -346.924827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.924827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.119576 (E_RNA)
where:
Base-Base interactions energy: -245.949
where: short stacking energy: -102.215
Base-Backbone interact. energy: -0.505
local terms energy: -100.665238
where:
bonds (distance) C4'-P energy: -18.292
bonds (distance) P-C4' energy: -22.601
flat angles C4'-P-C4' energy: -21.342
flat angles P-C4'-P energy: -14.132
tors. eta vs tors. theta energy: -24.298
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: 1
=====================================
Write number: 334
Temperature: 0.964286
Total energy: -321.399583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.399583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.454771 (E_RNA)
where:
Base-Base interactions energy: -226.599
where: short stacking energy: -90.791
Base-Backbone interact. energy: -0.538
local terms energy: -94.317790
where:
bonds (distance) C4'-P energy: -17.315
bonds (distance) P-C4' energy: -19.157
flat angles C4'-P-C4' energy: -18.449
flat angles P-C4'-P energy: -13.891
tors. eta vs tors. theta energy: -25.507
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: 2
=====================================
Write number: 334
Temperature: 1.028571
Total energy: -316.396780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.396780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.649172 (E_RNA)
where:
Base-Base interactions energy: -219.528
where: short stacking energy: -95.572
Base-Backbone interact. energy: -0.621
local terms energy: -96.499595
where:
bonds (distance) C4'-P energy: -18.169
bonds (distance) P-C4' energy: -15.183
flat angles C4'-P-C4' energy: -20.155
flat angles P-C4'-P energy: -15.620
tors. eta vs tors. theta energy: -27.373
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: 3
=====================================
Write number: 334
Temperature: 1.092857
Total energy: -312.603030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.603030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.651581 (E_RNA)
where:
Base-Base interactions energy: -230.638
where: short stacking energy: -82.591
Base-Backbone interact. energy: 2.443
local terms energy: -84.456637
where:
bonds (distance) C4'-P energy: -15.512
bonds (distance) P-C4' energy: -18.325
flat angles C4'-P-C4' energy: -10.224
flat angles P-C4'-P energy: -14.039
tors. eta vs tors. theta energy: -26.357
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: 334
Temperature: 1.157143
Total energy: -302.205579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.205579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.216172 (E_RNA)
where:
Base-Base interactions energy: -223.105
where: short stacking energy: -74.027
Base-Backbone interact. energy: 0.597
local terms energy: -79.707691
where:
bonds (distance) C4'-P energy: -15.196
bonds (distance) P-C4' energy: -15.258
flat angles C4'-P-C4' energy: -14.814
flat angles P-C4'-P energy: -12.644
tors. eta vs tors. theta energy: -21.795
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: 4
=====================================
Write number: 334
Temperature: 1.221429
Total energy: -291.601668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.601668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.945991 (E_RNA)
where:
Base-Base interactions energy: -206.268
where: short stacking energy: -79.367
Base-Backbone interact. energy: -0.552
local terms energy: -85.125678
where:
bonds (distance) C4'-P energy: -18.308
bonds (distance) P-C4' energy: -17.072
flat angles C4'-P-C4' energy: -15.545
flat angles P-C4'-P energy: -16.353
tors. eta vs tors. theta energy: -17.848
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 334
Temperature: 1.285714
Total energy: -291.602877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.602877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.618906 (E_RNA)
where:
Base-Base interactions energy: -213.153
where: short stacking energy: -80.646
Base-Backbone interact. energy: -0.313
local terms energy: -78.152496
where:
bonds (distance) C4'-P energy: -10.733
bonds (distance) P-C4' energy: -21.490
flat angles C4'-P-C4' energy: -14.569
flat angles P-C4'-P energy: -12.394
tors. eta vs tors. theta energy: -18.967
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: 8, replica: 6
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -194.328432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.328432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.807770 (E_RNA)
where:
Base-Base interactions energy: -130.865
where: short stacking energy: -61.147
Base-Backbone interact. energy: -0.244
local terms energy: -74.698589
where:
bonds (distance) C4'-P energy: -12.650
bonds (distance) P-C4' energy: -14.098
flat angles C4'-P-C4' energy: -16.930
flat angles P-C4'-P energy: -12.796
tors. eta vs tors. theta energy: -18.225
Dist. restrs. and SS energy: 11.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 335
Temperature: 0.900000
Total energy: -346.281092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.281092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.752021 (E_RNA)
where:
Base-Base interactions energy: -241.423
where: short stacking energy: -93.900
Base-Backbone interact. energy: -0.125
local terms energy: -105.204318
where:
bonds (distance) C4'-P energy: -22.006
bonds (distance) P-C4' energy: -19.631
flat angles C4'-P-C4' energy: -22.331
flat angles P-C4'-P energy: -16.042
tors. eta vs tors. theta energy: -25.194
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 335
Temperature: 0.964286
Total energy: -323.092334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.092334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.163960 (E_RNA)
where:
Base-Base interactions energy: -230.866
where: short stacking energy: -98.529
Base-Backbone interact. energy: -0.398
local terms energy: -91.899819
where:
bonds (distance) C4'-P energy: -13.190
bonds (distance) P-C4' energy: -18.339
flat angles C4'-P-C4' energy: -20.375
flat angles P-C4'-P energy: -12.984
tors. eta vs tors. theta energy: -27.012
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: 335
Temperature: 1.028571
Total energy: -308.807305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.807305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.053046 (E_RNA)
where:
Base-Base interactions energy: -215.527
where: short stacking energy: -88.465
Base-Backbone interact. energy: -1.272
local terms energy: -92.253969
where:
bonds (distance) C4'-P energy: -15.674
bonds (distance) P-C4' energy: -21.023
flat angles C4'-P-C4' energy: -19.486
flat angles P-C4'-P energy: -12.288
tors. eta vs tors. theta energy: -23.783
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 335
Temperature: 1.092857
Total energy: -315.755134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.755134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.155483 (E_RNA)
where:
Base-Base interactions energy: -218.448
where: short stacking energy: -88.122
Base-Backbone interact. energy: -0.751
local terms energy: -96.956448
where:
bonds (distance) C4'-P energy: -21.201
bonds (distance) P-C4' energy: -21.566
flat angles C4'-P-C4' energy: -18.435
flat angles P-C4'-P energy: -12.502
tors. eta vs tors. theta energy: -23.253
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: 5, replica: 5
=====================================
Write number: 335
Temperature: 1.157143
Total energy: -299.331233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.331233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.782136 (E_RNA)
where:
Base-Base interactions energy: -207.884
where: short stacking energy: -81.164
Base-Backbone interact. energy: -0.595
local terms energy: -91.303616
where:
bonds (distance) C4'-P energy: -21.387
bonds (distance) P-C4' energy: -19.719
flat angles C4'-P-C4' energy: -17.863
flat angles P-C4'-P energy: -12.558
tors. eta vs tors. theta energy: -19.777
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: 6, replica: 8
=====================================
Write number: 335
Temperature: 1.221429
Total energy: -288.167169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.167169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.196905 (E_RNA)
where:
Base-Base interactions energy: -205.672
where: short stacking energy: -75.540
Base-Backbone interact. energy: -0.271
local terms energy: -82.253780
where:
bonds (distance) C4'-P energy: -16.487
bonds (distance) P-C4' energy: -21.307
flat angles C4'-P-C4' energy: -18.183
flat angles P-C4'-P energy: -10.391
tors. eta vs tors. theta energy: -15.886
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: 335
Temperature: 1.285714
Total energy: -283.108363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.108363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.326572 (E_RNA)
where:
Base-Base interactions energy: -203.041
where: short stacking energy: -72.979
Base-Backbone interact. energy: -0.250
local terms energy: -80.034887
where:
bonds (distance) C4'-P energy: -15.857
bonds (distance) P-C4' energy: -18.559
flat angles C4'-P-C4' energy: -16.469
flat angles P-C4'-P energy: -14.281
tors. eta vs tors. theta energy: -14.870
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: 8, replica: 6
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -190.546562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.546562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.909471 (E_RNA)
where:
Base-Base interactions energy: -126.560
where: short stacking energy: -48.750
Base-Backbone interact. energy: -0.194
local terms energy: -68.154620
where:
bonds (distance) C4'-P energy: -17.112
bonds (distance) P-C4' energy: -17.698
flat angles C4'-P-C4' energy: -21.186
flat angles P-C4'-P energy: -4.918
tors. eta vs tors. theta energy: -7.241
Dist. restrs. and SS energy: 4.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -339.538693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.538693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.785797 (E_RNA)
where:
Base-Base interactions energy: -241.760
where: short stacking energy: -94.447
Base-Backbone interact. energy: -0.428
local terms energy: -97.597841
where:
bonds (distance) C4'-P energy: -19.148
bonds (distance) P-C4' energy: -19.898
flat angles C4'-P-C4' energy: -19.972
flat angles P-C4'-P energy: -14.823
tors. eta vs tors. theta energy: -23.756
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 336
Temperature: 0.964286
Total energy: -327.947484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.947484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.976487 (E_RNA)
where:
Base-Base interactions energy: -228.915
where: short stacking energy: -92.261
Base-Backbone interact. energy: -0.692
local terms energy: -98.369174
where:
bonds (distance) C4'-P energy: -15.302
bonds (distance) P-C4' energy: -23.251
flat angles C4'-P-C4' energy: -20.591
flat angles P-C4'-P energy: -15.783
tors. eta vs tors. theta energy: -23.442
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: 3
=====================================
Write number: 336
Temperature: 1.028571
Total energy: -342.422978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.422978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.578207 (E_RNA)
where:
Base-Base interactions energy: -241.851
where: short stacking energy: -97.574
Base-Backbone interact. energy: -0.633
local terms energy: -100.093662
where:
bonds (distance) C4'-P energy: -21.235
bonds (distance) P-C4' energy: -19.614
flat angles C4'-P-C4' energy: -22.933
flat angles P-C4'-P energy: -12.713
tors. eta vs tors. theta energy: -23.598
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: 336
Temperature: 1.092857
Total energy: -310.219547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.219547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.233965 (E_RNA)
where:
Base-Base interactions energy: -217.023
where: short stacking energy: -87.323
Base-Backbone interact. energy: -0.660
local terms energy: -92.550879
where:
bonds (distance) C4'-P energy: -18.678
bonds (distance) P-C4' energy: -11.284
flat angles C4'-P-C4' energy: -23.468
flat angles P-C4'-P energy: -14.947
tors. eta vs tors. theta energy: -24.174
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: 8
=====================================
Write number: 336
Temperature: 1.157143
Total energy: -299.416974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.416974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.543256 (E_RNA)
where:
Base-Base interactions energy: -210.087
where: short stacking energy: -75.995
Base-Backbone interact. energy: -0.370
local terms energy: -89.087001
where:
bonds (distance) C4'-P energy: -17.067
bonds (distance) P-C4' energy: -17.812
flat angles C4'-P-C4' energy: -20.685
flat angles P-C4'-P energy: -16.885
tors. eta vs tors. theta energy: -16.638
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: 5
=====================================
Write number: 336
Temperature: 1.221429
Total energy: -301.590010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.590010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.640317 (E_RNA)
where:
Base-Base interactions energy: -220.746
where: short stacking energy: -95.688
Base-Backbone interact. energy: -1.159
local terms energy: -79.735262
where:
bonds (distance) C4'-P energy: -14.536
bonds (distance) P-C4' energy: -13.018
flat angles C4'-P-C4' energy: -17.438
flat angles P-C4'-P energy: -10.384
tors. eta vs tors. theta energy: -24.359
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: 7, replica: 4
=====================================
Write number: 336
Temperature: 1.285714
Total energy: -284.189640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.189640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.194945 (E_RNA)
where:
Base-Base interactions energy: -200.095
where: short stacking energy: -76.263
Base-Backbone interact. energy: -0.835
local terms energy: -83.265328
where:
bonds (distance) C4'-P energy: -14.805
bonds (distance) P-C4' energy: -20.250
flat angles C4'-P-C4' energy: -18.386
flat angles P-C4'-P energy: -11.635
tors. eta vs tors. theta energy: -18.189
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: 6
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -212.065159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.065159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.886016 (E_RNA)
where:
Base-Base interactions energy: -147.977
where: short stacking energy: -54.729
Base-Backbone interact. energy: -0.449
local terms energy: -71.460064
where:
bonds (distance) C4'-P energy: -18.246
bonds (distance) P-C4' energy: -11.817
flat angles C4'-P-C4' energy: -17.266
flat angles P-C4'-P energy: -9.896
tors. eta vs tors. theta energy: -14.235
Dist. restrs. and SS energy: 7.821 (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: 337
Temperature: 0.900000
Total energy: -348.106803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.106803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.303531 (E_RNA)
where:
Base-Base interactions energy: -253.944
where: short stacking energy: -98.970
Base-Backbone interact. energy: -0.546
local terms energy: -93.813546
where:
bonds (distance) C4'-P energy: -21.115
bonds (distance) P-C4' energy: -16.073
flat angles C4'-P-C4' energy: -20.855
flat angles P-C4'-P energy: -10.765
tors. eta vs tors. theta energy: -25.005
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 337
Temperature: 0.964286
Total energy: -337.470994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.470994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.639847 (E_RNA)
where:
Base-Base interactions energy: -237.849
where: short stacking energy: -91.870
Base-Backbone interact. energy: -0.633
local terms energy: -99.157600
where:
bonds (distance) C4'-P energy: -18.048
bonds (distance) P-C4' energy: -20.115
flat angles C4'-P-C4' energy: -24.287
flat angles P-C4'-P energy: -14.536
tors. eta vs tors. theta energy: -22.172
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 337
Temperature: 1.028571
Total energy: -321.159167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.159167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.239951 (E_RNA)
where:
Base-Base interactions energy: -226.677
where: short stacking energy: -86.298
Base-Backbone interact. energy: -1.235
local terms energy: -93.328047
where:
bonds (distance) C4'-P energy: -19.194
bonds (distance) P-C4' energy: -14.257
flat angles C4'-P-C4' energy: -19.477
flat angles P-C4'-P energy: -13.821
tors. eta vs tors. theta energy: -26.579
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 337
Temperature: 1.092857
Total energy: -308.188734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.188734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.282176 (E_RNA)
where:
Base-Base interactions energy: -215.472
where: short stacking energy: -89.012
Base-Backbone interact. energy: -0.054
local terms energy: -92.755832
where:
bonds (distance) C4'-P energy: -19.007
bonds (distance) P-C4' energy: -20.771
flat angles C4'-P-C4' energy: -19.021
flat angles P-C4'-P energy: -7.577
tors. eta vs tors. theta energy: -26.380
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: 8
=====================================
Write number: 337
Temperature: 1.157143
Total energy: -294.275746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.275746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.275746 (E_RNA)
where:
Base-Base interactions energy: -213.499
where: short stacking energy: -84.410
Base-Backbone interact. energy: -2.592
local terms energy: -78.184734
where:
bonds (distance) C4'-P energy: -15.327
bonds (distance) P-C4' energy: -16.771
flat angles C4'-P-C4' energy: -15.872
flat angles P-C4'-P energy: -9.914
tors. eta vs tors. theta energy: -20.301
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 337
Temperature: 1.221429
Total energy: -312.708186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.708186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.755683 (E_RNA)
where:
Base-Base interactions energy: -224.259
where: short stacking energy: -84.505
Base-Backbone interact. energy: -1.109
local terms energy: -87.388292
where:
bonds (distance) C4'-P energy: -14.938
bonds (distance) P-C4' energy: -15.108
flat angles C4'-P-C4' energy: -21.375
flat angles P-C4'-P energy: -13.443
tors. eta vs tors. theta energy: -22.525
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: 7, replica: 4
=====================================
Write number: 337
Temperature: 1.285714
Total energy: -284.825909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.825909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.130396 (E_RNA)
where:
Base-Base interactions energy: -206.043
where: short stacking energy: -71.824
Base-Backbone interact. energy: -0.798
local terms energy: -78.288792
where:
bonds (distance) C4'-P energy: -17.198
bonds (distance) P-C4' energy: -15.842
flat angles C4'-P-C4' energy: -19.207
flat angles P-C4'-P energy: -10.266
tors. eta vs tors. theta energy: -15.776
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: 6
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -208.349859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.349859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.812226 (E_RNA)
where:
Base-Base interactions energy: -133.041
where: short stacking energy: -49.907
Base-Backbone interact. energy: -0.123
local terms energy: -81.647572
where:
bonds (distance) C4'-P energy: -19.127
bonds (distance) P-C4' energy: -21.738
flat angles C4'-P-C4' energy: -14.478
flat angles P-C4'-P energy: -12.626
tors. eta vs tors. theta energy: -13.679
Dist. restrs. and SS energy: 6.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 338
Temperature: 0.900000
Total energy: -338.056503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.056503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.466838 (E_RNA)
where:
Base-Base interactions energy: -246.645
where: short stacking energy: -93.731
Base-Backbone interact. energy: -0.500
local terms energy: -91.321562
where:
bonds (distance) C4'-P energy: -21.521
bonds (distance) P-C4' energy: -19.308
flat angles C4'-P-C4' energy: -18.161
flat angles P-C4'-P energy: -10.592
tors. eta vs tors. theta energy: -21.740
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 338
Temperature: 0.964286
Total energy: -328.905424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.905424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.266211 (E_RNA)
where:
Base-Base interactions energy: -245.793
where: short stacking energy: -87.643
Base-Backbone interact. energy: -0.256
local terms energy: -83.217195
where:
bonds (distance) C4'-P energy: -16.282
bonds (distance) P-C4' energy: -15.525
flat angles C4'-P-C4' energy: -21.896
flat angles P-C4'-P energy: -10.334
tors. eta vs tors. theta energy: -19.180
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 338
Temperature: 1.028571
Total energy: -313.384641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.384641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.458058 (E_RNA)
where:
Base-Base interactions energy: -223.695
where: short stacking energy: -92.642
Base-Backbone interact. energy: 0.682
local terms energy: -90.444906
where:
bonds (distance) C4'-P energy: -18.344
bonds (distance) P-C4' energy: -15.574
flat angles C4'-P-C4' energy: -13.294
flat angles P-C4'-P energy: -16.133
tors. eta vs tors. theta energy: -27.100
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: 2
=====================================
Write number: 338
Temperature: 1.092857
Total energy: -331.267021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.267021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.272331 (E_RNA)
where:
Base-Base interactions energy: -237.018
where: short stacking energy: -85.947
Base-Backbone interact. energy: -1.428
local terms energy: -92.826310
where:
bonds (distance) C4'-P energy: -17.802
bonds (distance) P-C4' energy: -19.237
flat angles C4'-P-C4' energy: -20.115
flat angles P-C4'-P energy: -13.330
tors. eta vs tors. theta energy: -22.343
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: 5
=====================================
Write number: 338
Temperature: 1.157143
Total energy: -299.453066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.453066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.595302 (E_RNA)
where:
Base-Base interactions energy: -221.584
where: short stacking energy: -89.085
Base-Backbone interact. energy: -0.777
local terms energy: -77.233765
where:
bonds (distance) C4'-P energy: -8.692
bonds (distance) P-C4' energy: -18.705
flat angles C4'-P-C4' energy: -19.870
flat angles P-C4'-P energy: -11.168
tors. eta vs tors. theta energy: -18.800
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 338
Temperature: 1.221429
Total energy: -289.183494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.183494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.303839 (E_RNA)
where:
Base-Base interactions energy: -209.578
where: short stacking energy: -82.365
Base-Backbone interact. energy: -0.223
local terms energy: -79.503100
where:
bonds (distance) C4'-P energy: -18.448
bonds (distance) P-C4' energy: -10.553
flat angles C4'-P-C4' energy: -19.801
flat angles P-C4'-P energy: -10.254
tors. eta vs tors. theta energy: -20.447
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: 7, replica: 4
=====================================
Write number: 338
Temperature: 1.285714
Total energy: -279.996310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.996310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.059149 (E_RNA)
where:
Base-Base interactions energy: -203.116
where: short stacking energy: -72.522
Base-Backbone interact. energy: -0.018
local terms energy: -76.924774
where:
bonds (distance) C4'-P energy: -11.159
bonds (distance) P-C4' energy: -21.951
flat angles C4'-P-C4' energy: -16.408
flat angles P-C4'-P energy: -12.977
tors. eta vs tors. theta energy: -14.429
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: 6
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -205.539091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.539091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.671657 (E_RNA)
where:
Base-Base interactions energy: -138.882
where: short stacking energy: -58.860
Base-Backbone interact. energy: -0.419
local terms energy: -77.370427
where:
bonds (distance) C4'-P energy: -18.536
bonds (distance) P-C4' energy: -18.279
flat angles C4'-P-C4' energy: -16.710
flat angles P-C4'-P energy: -13.137
tors. eta vs tors. theta energy: -10.708
Dist. restrs. and SS energy: 11.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 339
Temperature: 0.900000
Total energy: -337.244555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.244555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.367721 (E_RNA)
where:
Base-Base interactions energy: -243.304
where: short stacking energy: -101.845
Base-Backbone interact. energy: -0.400
local terms energy: -93.664085
where:
bonds (distance) C4'-P energy: -15.649
bonds (distance) P-C4' energy: -20.114
flat angles C4'-P-C4' energy: -16.874
flat angles P-C4'-P energy: -16.138
tors. eta vs tors. theta energy: -24.888
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 339
Temperature: 0.964286
Total energy: -310.350271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.350271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.472496 (E_RNA)
where:
Base-Base interactions energy: -224.282
where: short stacking energy: -89.621
Base-Backbone interact. energy: -0.564
local terms energy: -85.626201
where:
bonds (distance) C4'-P energy: -20.341
bonds (distance) P-C4' energy: -14.530
flat angles C4'-P-C4' energy: -17.400
flat angles P-C4'-P energy: -8.184
tors. eta vs tors. theta energy: -25.171
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: 3
=====================================
Write number: 339
Temperature: 1.028571
Total energy: -317.960361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.960361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.974123 (E_RNA)
where:
Base-Base interactions energy: -230.738
where: short stacking energy: -82.476
Base-Backbone interact. energy: -0.338
local terms energy: -86.898028
where:
bonds (distance) C4'-P energy: -17.352
bonds (distance) P-C4' energy: -14.026
flat angles C4'-P-C4' energy: -22.309
flat angles P-C4'-P energy: -13.839
tors. eta vs tors. theta energy: -19.373
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: 2
=====================================
Write number: 339
Temperature: 1.092857
Total energy: -323.808724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.808724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.827088 (E_RNA)
where:
Base-Base interactions energy: -229.817
where: short stacking energy: -82.944
Base-Backbone interact. energy: -0.381
local terms energy: -93.629127
where:
bonds (distance) C4'-P energy: -15.696
bonds (distance) P-C4' energy: -20.781
flat angles C4'-P-C4' energy: -20.787
flat angles P-C4'-P energy: -12.577
tors. eta vs tors. theta energy: -23.789
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: 5
=====================================
Write number: 339
Temperature: 1.157143
Total energy: -306.888730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.888730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.068358 (E_RNA)
where:
Base-Base interactions energy: -211.891
where: short stacking energy: -82.560
Base-Backbone interact. energy: -0.713
local terms energy: -94.464273
where:
bonds (distance) C4'-P energy: -18.545
bonds (distance) P-C4' energy: -20.247
flat angles C4'-P-C4' energy: -18.044
flat angles P-C4'-P energy: -15.223
tors. eta vs tors. theta energy: -22.405
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 339
Temperature: 1.221429
Total energy: -302.781101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.781101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.920587 (E_RNA)
where:
Base-Base interactions energy: -216.254
where: short stacking energy: -83.493
Base-Backbone interact. energy: -0.311
local terms energy: -86.355071
where:
bonds (distance) C4'-P energy: -22.793
bonds (distance) P-C4' energy: -17.186
flat angles C4'-P-C4' energy: -18.695
flat angles P-C4'-P energy: -12.090
tors. eta vs tors. theta energy: -15.591
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: 8
=====================================
Write number: 339
Temperature: 1.285714
Total energy: -269.600741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.600741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.907278 (E_RNA)
where:
Base-Base interactions energy: -194.869
where: short stacking energy: -70.277
Base-Backbone interact. energy: 0.482
local terms energy: -75.520603
where:
bonds (distance) C4'-P energy: -8.754
bonds (distance) P-C4' energy: -17.509
flat angles C4'-P-C4' energy: -20.491
flat angles P-C4'-P energy: -14.279
tors. eta vs tors. theta energy: -14.488
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: 8, replica: 6
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -224.443964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.443964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.589897 (E_RNA)
where:
Base-Base interactions energy: -148.195
where: short stacking energy: -52.813
Base-Backbone interact. energy: 3.224
local terms energy: -80.619261
where:
bonds (distance) C4'-P energy: -21.028
bonds (distance) P-C4' energy: -19.299
flat angles C4'-P-C4' energy: -16.047
flat angles P-C4'-P energy: -13.670
tors. eta vs tors. theta energy: -10.575
Dist. restrs. and SS energy: 1.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -353.332427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.332427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.550200 (E_RNA)
where:
Base-Base interactions energy: -256.010
where: short stacking energy: -107.152
Base-Backbone interact. energy: 0.498
local terms energy: -98.037696
where:
bonds (distance) C4'-P energy: -18.255
bonds (distance) P-C4' energy: -19.416
flat angles C4'-P-C4' energy: -18.547
flat angles P-C4'-P energy: -16.563
tors. eta vs tors. theta energy: -25.257
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 340
Temperature: 0.964286
Total energy: -340.718355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.718355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.752561 (E_RNA)
where:
Base-Base interactions energy: -238.546
where: short stacking energy: -94.710
Base-Backbone interact. energy: -0.460
local terms energy: -101.747024
where:
bonds (distance) C4'-P energy: -17.403
bonds (distance) P-C4' energy: -22.666
flat angles C4'-P-C4' energy: -19.404
flat angles P-C4'-P energy: -15.531
tors. eta vs tors. theta energy: -26.743
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: 2
=====================================
Write number: 340
Temperature: 1.028571
Total energy: -316.083721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.083721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.211730 (E_RNA)
where:
Base-Base interactions energy: -226.763
where: short stacking energy: -83.222
Base-Backbone interact. energy: -0.782
local terms energy: -88.666802
where:
bonds (distance) C4'-P energy: -19.393
bonds (distance) P-C4' energy: -17.455
flat angles C4'-P-C4' energy: -16.587
flat angles P-C4'-P energy: -16.835
tors. eta vs tors. theta energy: -18.396
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: 3
=====================================
Write number: 340
Temperature: 1.092857
Total energy: -315.507642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.507642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.553909 (E_RNA)
where:
Base-Base interactions energy: -226.102
where: short stacking energy: -85.822
Base-Backbone interact. energy: -0.638
local terms energy: -88.813133
where:
bonds (distance) C4'-P energy: -14.425
bonds (distance) P-C4' energy: -21.937
flat angles C4'-P-C4' energy: -20.973
flat angles P-C4'-P energy: -8.227
tors. eta vs tors. theta energy: -23.251
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: 340
Temperature: 1.157143
Total energy: -306.273579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.273579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.701295 (E_RNA)
where:
Base-Base interactions energy: -219.003
where: short stacking energy: -84.518
Base-Backbone interact. energy: 0.744
local terms energy: -88.442517
where:
bonds (distance) C4'-P energy: -11.692
bonds (distance) P-C4' energy: -19.241
flat angles C4'-P-C4' energy: -20.779
flat angles P-C4'-P energy: -13.570
tors. eta vs tors. theta energy: -23.162
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 340
Temperature: 1.221429
Total energy: -297.978661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.978661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.103828 (E_RNA)
where:
Base-Base interactions energy: -220.985
where: short stacking energy: -89.710
Base-Backbone interact. energy: 1.521
local terms energy: -78.640547
where:
bonds (distance) C4'-P energy: -16.665
bonds (distance) P-C4' energy: -18.006
flat angles C4'-P-C4' energy: -13.337
flat angles P-C4'-P energy: -13.485
tors. eta vs tors. theta energy: -17.148
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: 7, replica: 6
=====================================
Write number: 340
Temperature: 1.285714
Total energy: -232.239497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.239497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.835288 (E_RNA)
where:
Base-Base interactions energy: -164.239
where: short stacking energy: -68.454
Base-Backbone interact. energy: -0.293
local terms energy: -69.302835
where:
bonds (distance) C4'-P energy: -12.031
bonds (distance) P-C4' energy: -16.740
flat angles C4'-P-C4' energy: -10.317
flat angles P-C4'-P energy: -11.301
tors. eta vs tors. theta energy: -18.914
Dist. restrs. and SS energy: 1.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -265.915597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.915597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.217803 (E_RNA)
where:
Base-Base interactions energy: -186.958
where: short stacking energy: -70.080
Base-Backbone interact. energy: -1.373
local terms energy: -77.886011
where:
bonds (distance) C4'-P energy: -18.531
bonds (distance) P-C4' energy: -19.372
flat angles C4'-P-C4' energy: -12.293
flat angles P-C4'-P energy: -10.777
tors. eta vs tors. theta energy: -16.913
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: 1, replica: 7
=====================================
Write number: 341
Temperature: 0.900000
Total energy: -334.106458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.106458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.366410 (E_RNA)
where:
Base-Base interactions energy: -243.767
where: short stacking energy: -98.056
Base-Backbone interact. energy: -0.803
local terms energy: -89.796977
where:
bonds (distance) C4'-P energy: -17.170
bonds (distance) P-C4' energy: -20.490
flat angles C4'-P-C4' energy: -17.557
flat angles P-C4'-P energy: -11.205
tors. eta vs tors. theta energy: -23.375
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: 1
=====================================
Write number: 341
Temperature: 0.964286
Total energy: -322.589952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.589952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.675461 (E_RNA)
where:
Base-Base interactions energy: -231.256
where: short stacking energy: -92.594
Base-Backbone interact. energy: -0.319
local terms energy: -91.100433
where:
bonds (distance) C4'-P energy: -12.577
bonds (distance) P-C4' energy: -22.411
flat angles C4'-P-C4' energy: -17.814
flat angles P-C4'-P energy: -13.332
tors. eta vs tors. theta energy: -24.966
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: 3, replica: 2
=====================================
Write number: 341
Temperature: 1.028571
Total energy: -316.428991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.428991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.488891 (E_RNA)
where:
Base-Base interactions energy: -224.723
where: short stacking energy: -88.350
Base-Backbone interact. energy: -1.893
local terms energy: -89.873040
where:
bonds (distance) C4'-P energy: -20.608
bonds (distance) P-C4' energy: -16.416
flat angles C4'-P-C4' energy: -21.695
flat angles P-C4'-P energy: -14.111
tors. eta vs tors. theta energy: -17.043
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: 5
=====================================
Write number: 341
Temperature: 1.092857
Total energy: -319.077294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.077294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.190020 (E_RNA)
where:
Base-Base interactions energy: -228.337
where: short stacking energy: -94.339
Base-Backbone interact. energy: -0.742
local terms energy: -90.111667
where:
bonds (distance) C4'-P energy: -14.231
bonds (distance) P-C4' energy: -22.192
flat angles C4'-P-C4' energy: -18.773
flat angles P-C4'-P energy: -12.367
tors. eta vs tors. theta energy: -22.548
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: 5, replica: 3
=====================================
Write number: 341
Temperature: 1.157143
Total energy: -317.396437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.396437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.642713 (E_RNA)
where:
Base-Base interactions energy: -227.955
where: short stacking energy: -92.795
Base-Backbone interact. energy: 0.021
local terms energy: -89.708955
where:
bonds (distance) C4'-P energy: -16.077
bonds (distance) P-C4' energy: -17.511
flat angles C4'-P-C4' energy: -21.006
flat angles P-C4'-P energy: -10.832
tors. eta vs tors. theta energy: -24.283
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: 6, replica: 4
=====================================
Write number: 341
Temperature: 1.221429
Total energy: -278.768814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.768814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.119112 (E_RNA)
where:
Base-Base interactions energy: -197.083
where: short stacking energy: -79.128
Base-Backbone interact. energy: -0.799
local terms energy: -81.236496
where:
bonds (distance) C4'-P energy: -14.861
bonds (distance) P-C4' energy: -17.398
flat angles C4'-P-C4' energy: -17.611
flat angles P-C4'-P energy: -11.344
tors. eta vs tors. theta energy: -20.022
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: 7, replica: 6
=====================================
Write number: 341
Temperature: 1.285714
Total energy: -231.084923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.084923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.450795 (E_RNA)
where:
Base-Base interactions energy: -167.923
where: short stacking energy: -62.956
Base-Backbone interact. energy: -0.149
local terms energy: -63.378429
where:
bonds (distance) C4'-P energy: -8.089
bonds (distance) P-C4' energy: -18.302
flat angles C4'-P-C4' energy: -18.084
flat angles P-C4'-P energy: -7.697
tors. eta vs tors. theta energy: -11.206
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: 8, replica: 8
=====================================
Write number: 341
Temperature: 1.350000
Total energy: -260.425673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.425673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.832688 (E_RNA)
where:
Base-Base interactions energy: -184.958
where: short stacking energy: -72.211
Base-Backbone interact. energy: -0.900
local terms energy: -74.975363
where:
bonds (distance) C4'-P energy: -13.308
bonds (distance) P-C4' energy: -18.506
flat angles C4'-P-C4' energy: -12.235
flat angles P-C4'-P energy: -14.229
tors. eta vs tors. theta energy: -16.698
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 342
Temperature: 0.900000
Total energy: -331.905520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.905520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.917442 (E_RNA)
where:
Base-Base interactions energy: -237.279
where: short stacking energy: -92.052
Base-Backbone interact. energy: -0.749
local terms energy: -93.889691
where:
bonds (distance) C4'-P energy: -16.805
bonds (distance) P-C4' energy: -18.840
flat angles C4'-P-C4' energy: -19.824
flat angles P-C4'-P energy: -13.914
tors. eta vs tors. theta energy: -24.508
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 342
Temperature: 0.964286
Total energy: -336.200429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.200429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.280214 (E_RNA)
where:
Base-Base interactions energy: -238.538
where: short stacking energy: -99.977
Base-Backbone interact. energy: -0.101
local terms energy: -97.641216
where:
bonds (distance) C4'-P energy: -16.217
bonds (distance) P-C4' energy: -22.373
flat angles C4'-P-C4' energy: -19.201
flat angles P-C4'-P energy: -15.280
tors. eta vs tors. theta energy: -24.570
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: 2
=====================================
Write number: 342
Temperature: 1.028571
Total energy: -317.157840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.157840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.284895 (E_RNA)
where:
Base-Base interactions energy: -225.973
where: short stacking energy: -88.571
Base-Backbone interact. energy: -0.930
local terms energy: -90.382236
where:
bonds (distance) C4'-P energy: -17.332
bonds (distance) P-C4' energy: -18.680
flat angles C4'-P-C4' energy: -17.399
flat angles P-C4'-P energy: -14.427
tors. eta vs tors. theta energy: -22.544
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: 5
=====================================
Write number: 342
Temperature: 1.092857
Total energy: -310.081362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.081362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.125469 (E_RNA)
where:
Base-Base interactions energy: -219.489
where: short stacking energy: -78.401
Base-Backbone interact. energy: -0.652
local terms energy: -89.983734
where:
bonds (distance) C4'-P energy: -16.089
bonds (distance) P-C4' energy: -23.176
flat angles C4'-P-C4' energy: -21.148
flat angles P-C4'-P energy: -10.165
tors. eta vs tors. theta energy: -19.405
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: 342
Temperature: 1.157143
Total energy: -282.807387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.807387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.974347 (E_RNA)
where:
Base-Base interactions energy: -200.892
where: short stacking energy: -72.564
Base-Backbone interact. energy: -0.534
local terms energy: -81.548606
where:
bonds (distance) C4'-P energy: -14.912
bonds (distance) P-C4' energy: -17.768
flat angles C4'-P-C4' energy: -18.442
flat angles P-C4'-P energy: -15.649
tors. eta vs tors. theta energy: -14.777
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 342
Temperature: 1.221429
Total energy: -299.944652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.944652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.006366 (E_RNA)
where:
Base-Base interactions energy: -233.732
where: short stacking energy: -92.613
Base-Backbone interact. energy: -0.058
local terms energy: -66.216463
where:
bonds (distance) C4'-P energy: -14.944
bonds (distance) P-C4' energy: -5.110
flat angles C4'-P-C4' energy: -15.867
flat angles P-C4'-P energy: -7.003
tors. eta vs tors. theta energy: -23.293
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: 8
=====================================
Write number: 342
Temperature: 1.285714
Total energy: -272.147043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.147043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.335315 (E_RNA)
where:
Base-Base interactions energy: -193.279
where: short stacking energy: -67.621
Base-Backbone interact. energy: -0.369
local terms energy: -78.687118
where:
bonds (distance) C4'-P energy: -18.967
bonds (distance) P-C4' energy: -14.499
flat angles C4'-P-C4' energy: -19.208
flat angles P-C4'-P energy: -13.398
tors. eta vs tors. theta energy: -12.616
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: 342
Temperature: 1.350000
Total energy: -218.312509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.312509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.137476 (E_RNA)
where:
Base-Base interactions energy: -151.672
where: short stacking energy: -60.123
Base-Backbone interact. energy: -0.292
local terms energy: -69.173999
where:
bonds (distance) C4'-P energy: -19.168
bonds (distance) P-C4' energy: -7.657
flat angles C4'-P-C4' energy: -13.925
flat angles P-C4'-P energy: -12.694
tors. eta vs tors. theta energy: -15.730
Dist. restrs. and SS energy: 2.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -328.892529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.892529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.098856 (E_RNA)
where:
Base-Base interactions energy: -232.315
where: short stacking energy: -88.612
Base-Backbone interact. energy: -0.056
local terms energy: -96.727322
where:
bonds (distance) C4'-P energy: -18.146
bonds (distance) P-C4' energy: -16.882
flat angles C4'-P-C4' energy: -21.393
flat angles P-C4'-P energy: -14.669
tors. eta vs tors. theta energy: -25.637
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: 2
=====================================
Write number: 343
Temperature: 0.964286
Total energy: -324.202131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.202131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.235992 (E_RNA)
where:
Base-Base interactions energy: -236.939
where: short stacking energy: -99.606
Base-Backbone interact. energy: -0.163
local terms energy: -87.134001
where:
bonds (distance) C4'-P energy: -15.388
bonds (distance) P-C4' energy: -17.477
flat angles C4'-P-C4' energy: -17.255
flat angles P-C4'-P energy: -14.681
tors. eta vs tors. theta energy: -22.333
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: 7
=====================================
Write number: 343
Temperature: 1.028571
Total energy: -331.228675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.228675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.415375 (E_RNA)
where:
Base-Base interactions energy: -229.138
where: short stacking energy: -88.398
Base-Backbone interact. energy: -0.737
local terms energy: -101.540124
where:
bonds (distance) C4'-P energy: -18.056
bonds (distance) P-C4' energy: -20.818
flat angles C4'-P-C4' energy: -19.238
flat angles P-C4'-P energy: -16.647
tors. eta vs tors. theta energy: -26.781
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: 5
=====================================
Write number: 343
Temperature: 1.092857
Total energy: -312.758992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.758992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.786129 (E_RNA)
where:
Base-Base interactions energy: -226.837
where: short stacking energy: -81.617
Base-Backbone interact. energy: -0.381
local terms energy: -85.567796
where:
bonds (distance) C4'-P energy: -18.338
bonds (distance) P-C4' energy: -13.848
flat angles C4'-P-C4' energy: -19.665
flat angles P-C4'-P energy: -11.475
tors. eta vs tors. theta energy: -22.241
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: 343
Temperature: 1.157143
Total energy: -295.372036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.372036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.602707 (E_RNA)
where:
Base-Base interactions energy: -208.575
where: short stacking energy: -76.287
Base-Backbone interact. energy: -0.109
local terms energy: -86.917963
where:
bonds (distance) C4'-P energy: -17.781
bonds (distance) P-C4' energy: -21.535
flat angles C4'-P-C4' energy: -17.525
flat angles P-C4'-P energy: -15.948
tors. eta vs tors. theta energy: -14.130
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: 8
=====================================
Write number: 343
Temperature: 1.221429
Total energy: -273.265786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.265786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.477752 (E_RNA)
where:
Base-Base interactions energy: -199.306
where: short stacking energy: -71.992
Base-Backbone interact. energy: -1.326
local terms energy: -72.845944
where:
bonds (distance) C4'-P energy: -16.204
bonds (distance) P-C4' energy: -15.406
flat angles C4'-P-C4' energy: -17.521
flat angles P-C4'-P energy: -8.354
tors. eta vs tors. theta energy: -15.361
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: 343
Temperature: 1.285714
Total energy: -296.144334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.144334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.250888 (E_RNA)
where:
Base-Base interactions energy: -223.041
where: short stacking energy: -75.323
Base-Backbone interact. energy: -0.413
local terms energy: -72.796809
where:
bonds (distance) C4'-P energy: -13.567
bonds (distance) P-C4' energy: -8.676
flat angles C4'-P-C4' energy: -18.399
flat angles P-C4'-P energy: -11.658
tors. eta vs tors. theta energy: -20.497
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: 8, replica: 6
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -225.302547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.302547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.500697 (E_RNA)
where:
Base-Base interactions energy: -165.188
where: short stacking energy: -61.752
Base-Backbone interact. energy: -0.232
local terms energy: -60.081359
where:
bonds (distance) C4'-P energy: -15.406
bonds (distance) P-C4' energy: -13.998
flat angles C4'-P-C4' energy: -11.508
flat angles P-C4'-P energy: -9.884
tors. eta vs tors. theta energy: -9.285
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: 2
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -347.163082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.163082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.178758 (E_RNA)
where:
Base-Base interactions energy: -248.504
where: short stacking energy: -104.249
Base-Backbone interact. energy: 0.447
local terms energy: -99.122403
where:
bonds (distance) C4'-P energy: -14.101
bonds (distance) P-C4' energy: -22.031
flat angles C4'-P-C4' energy: -23.168
flat angles P-C4'-P energy: -16.202
tors. eta vs tors. theta energy: -23.621
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: 1
=====================================
Write number: 344
Temperature: 0.964286
Total energy: -320.252798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.252798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.457553 (E_RNA)
where:
Base-Base interactions energy: -227.131
where: short stacking energy: -84.628
Base-Backbone interact. energy: -0.655
local terms energy: -92.671563
where:
bonds (distance) C4'-P energy: -14.739
bonds (distance) P-C4' energy: -21.078
flat angles C4'-P-C4' energy: -18.018
flat angles P-C4'-P energy: -15.087
tors. eta vs tors. theta energy: -23.749
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: 5
=====================================
Write number: 344
Temperature: 1.028571
Total energy: -309.812460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.812460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.859563 (E_RNA)
where:
Base-Base interactions energy: -227.650
where: short stacking energy: -82.873
Base-Backbone interact. energy: -0.282
local terms energy: -81.928131
where:
bonds (distance) C4'-P energy: -15.823
bonds (distance) P-C4' energy: -15.810
flat angles C4'-P-C4' energy: -14.970
flat angles P-C4'-P energy: -13.615
tors. eta vs tors. theta energy: -21.710
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 344
Temperature: 1.092857
Total energy: -332.537688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.537688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.555626 (E_RNA)
where:
Base-Base interactions energy: -242.659
where: short stacking energy: -97.320
Base-Backbone interact. energy: 0.267
local terms energy: -90.163360
where:
bonds (distance) C4'-P energy: -20.436
bonds (distance) P-C4' energy: -16.906
flat angles C4'-P-C4' energy: -19.277
flat angles P-C4'-P energy: -10.987
tors. eta vs tors. theta energy: -22.558
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: 8
=====================================
Write number: 344
Temperature: 1.157143
Total energy: -267.749617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.749617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.749617 (E_RNA)
where:
Base-Base interactions energy: -187.238
where: short stacking energy: -64.278
Base-Backbone interact. energy: 0.953
local terms energy: -81.465126
where:
bonds (distance) C4'-P energy: -22.792
bonds (distance) P-C4' energy: -15.851
flat angles C4'-P-C4' energy: -15.283
flat angles P-C4'-P energy: -12.933
tors. eta vs tors. theta energy: -14.605
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: 344
Temperature: 1.221429
Total energy: -281.199245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.199245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.330303 (E_RNA)
where:
Base-Base interactions energy: -199.580
where: short stacking energy: -74.909
Base-Backbone interact. energy: -0.549
local terms energy: -81.201043
where:
bonds (distance) C4'-P energy: -20.734
bonds (distance) P-C4' energy: -16.022
flat angles C4'-P-C4' energy: -18.403
flat angles P-C4'-P energy: -9.995
tors. eta vs tors. theta energy: -16.047
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: 3
=====================================
Write number: 344
Temperature: 1.285714
Total energy: -298.683937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.683937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.728210 (E_RNA)
where:
Base-Base interactions energy: -226.421
where: short stacking energy: -85.256
Base-Backbone interact. energy: -1.493
local terms energy: -70.814777
where:
bonds (distance) C4'-P energy: -20.734
bonds (distance) P-C4' energy: -4.528
flat angles C4'-P-C4' energy: -18.817
flat angles P-C4'-P energy: -6.265
tors. eta vs tors. theta energy: -20.470
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: 8, replica: 6
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -240.331679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.331679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.696081 (E_RNA)
where:
Base-Base interactions energy: -165.685
where: short stacking energy: -57.919
Base-Backbone interact. energy: -0.629
local terms energy: -74.381869
where:
bonds (distance) C4'-P energy: -19.707
bonds (distance) P-C4' energy: -15.478
flat angles C4'-P-C4' energy: -21.464
flat angles P-C4'-P energy: -9.749
tors. eta vs tors. theta energy: -7.984
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -339.273058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.273058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.432437 (E_RNA)
where:
Base-Base interactions energy: -242.764
where: short stacking energy: -100.410
Base-Backbone interact. energy: -0.003
local terms energy: -96.666037
where:
bonds (distance) C4'-P energy: -16.855
bonds (distance) P-C4' energy: -20.619
flat angles C4'-P-C4' energy: -20.353
flat angles P-C4'-P energy: -13.911
tors. eta vs tors. theta energy: -24.928
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 345
Temperature: 0.964286
Total energy: -315.702019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.702019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.894277 (E_RNA)
where:
Base-Base interactions energy: -220.025
where: short stacking energy: -82.004
Base-Backbone interact. energy: -1.285
local terms energy: -94.583613
where:
bonds (distance) C4'-P energy: -18.788
bonds (distance) P-C4' energy: -19.900
flat angles C4'-P-C4' energy: -23.256
flat angles P-C4'-P energy: -12.428
tors. eta vs tors. theta energy: -20.212
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: 1
=====================================
Write number: 345
Temperature: 1.028571
Total energy: -314.118124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.118124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.188037 (E_RNA)
where:
Base-Base interactions energy: -234.128
where: short stacking energy: -100.539
Base-Backbone interact. energy: -0.614
local terms energy: -79.446565
where:
bonds (distance) C4'-P energy: -13.772
bonds (distance) P-C4' energy: -14.195
flat angles C4'-P-C4' energy: -14.787
flat angles P-C4'-P energy: -12.226
tors. eta vs tors. theta energy: -24.467
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: 345
Temperature: 1.092857
Total energy: -313.404133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.404133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.658496 (E_RNA)
where:
Base-Base interactions energy: -236.540
where: short stacking energy: -94.684
Base-Backbone interact. energy: -0.849
local terms energy: -76.269891
where:
bonds (distance) C4'-P energy: -7.487
bonds (distance) P-C4' energy: -19.048
flat angles C4'-P-C4' energy: -22.640
flat angles P-C4'-P energy: -4.825
tors. eta vs tors. theta energy: -22.270
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 345
Temperature: 1.157143
Total energy: -276.758579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.758579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.916966 (E_RNA)
where:
Base-Base interactions energy: -196.922
where: short stacking energy: -72.483
Base-Backbone interact. energy: -0.666
local terms energy: -79.328953
where:
bonds (distance) C4'-P energy: -18.272
bonds (distance) P-C4' energy: -10.469
flat angles C4'-P-C4' energy: -18.265
flat angles P-C4'-P energy: -13.566
tors. eta vs tors. theta energy: -18.757
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: 4
=====================================
Write number: 345
Temperature: 1.221429
Total energy: -281.820368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.820368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.932447 (E_RNA)
where:
Base-Base interactions energy: -203.953
where: short stacking energy: -78.641
Base-Backbone interact. energy: -0.258
local terms energy: -77.721068
where:
bonds (distance) C4'-P energy: -16.300
bonds (distance) P-C4' energy: -19.059
flat angles C4'-P-C4' energy: -14.379
flat angles P-C4'-P energy: -10.568
tors. eta vs tors. theta energy: -17.416
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: 3
=====================================
Write number: 345
Temperature: 1.285714
Total energy: -277.561478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.561478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.700332 (E_RNA)
where:
Base-Base interactions energy: -202.718
where: short stacking energy: -72.026
Base-Backbone interact. energy: -1.015
local terms energy: -73.966913
where:
bonds (distance) C4'-P energy: -13.218
bonds (distance) P-C4' energy: -17.577
flat angles C4'-P-C4' energy: -13.194
flat angles P-C4'-P energy: -9.187
tors. eta vs tors. theta energy: -20.791
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -219.657877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.657877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.380760 (E_RNA)
where:
Base-Base interactions energy: -153.322
where: short stacking energy: -58.377
Base-Backbone interact. energy: -1.661
local terms energy: -65.397772
where:
bonds (distance) C4'-P energy: -18.353
bonds (distance) P-C4' energy: -15.050
flat angles C4'-P-C4' energy: -11.609
flat angles P-C4'-P energy: -12.813
tors. eta vs tors. theta energy: -7.573
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 346
Temperature: 0.900000
Total energy: -340.903107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.903107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.172426 (E_RNA)
where:
Base-Base interactions energy: -242.614
where: short stacking energy: -102.999
Base-Backbone interact. energy: -0.438
local terms energy: -98.119994
where:
bonds (distance) C4'-P energy: -18.697
bonds (distance) P-C4' energy: -18.906
flat angles C4'-P-C4' energy: -21.014
flat angles P-C4'-P energy: -16.457
tors. eta vs tors. theta energy: -23.045
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: 2, replica: 5
=====================================
Write number: 346
Temperature: 0.964286
Total energy: -307.485806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.485806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.586215 (E_RNA)
where:
Base-Base interactions energy: -214.989
where: short stacking energy: -84.734
Base-Backbone interact. energy: 1.333
local terms energy: -93.930065
where:
bonds (distance) C4'-P energy: -20.173
bonds (distance) P-C4' energy: -13.428
flat angles C4'-P-C4' energy: -22.477
flat angles P-C4'-P energy: -13.799
tors. eta vs tors. theta energy: -24.052
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: 7
=====================================
Write number: 346
Temperature: 1.028571
Total energy: -308.335551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.335551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.432353 (E_RNA)
where:
Base-Base interactions energy: -229.549
where: short stacking energy: -82.116
Base-Backbone interact. energy: 1.598
local terms energy: -80.481307
where:
bonds (distance) C4'-P energy: -10.235
bonds (distance) P-C4' energy: -19.216
flat angles C4'-P-C4' energy: -17.860
flat angles P-C4'-P energy: -14.826
tors. eta vs tors. theta energy: -18.344
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: 1
=====================================
Write number: 346
Temperature: 1.092857
Total energy: -289.718279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.718279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.926903 (E_RNA)
where:
Base-Base interactions energy: -202.237
where: short stacking energy: -78.193
Base-Backbone interact. energy: 0.038
local terms energy: -87.728287
where:
bonds (distance) C4'-P energy: -15.712
bonds (distance) P-C4' energy: -16.486
flat angles C4'-P-C4' energy: -20.292
flat angles P-C4'-P energy: -12.002
tors. eta vs tors. theta energy: -23.236
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: 346
Temperature: 1.157143
Total energy: -290.995084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.995084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.270873 (E_RNA)
where:
Base-Base interactions energy: -207.501
where: short stacking energy: -79.909
Base-Backbone interact. energy: -0.126
local terms energy: -83.644547
where:
bonds (distance) C4'-P energy: -16.355
bonds (distance) P-C4' energy: -18.314
flat angles C4'-P-C4' energy: -22.454
flat angles P-C4'-P energy: -9.012
tors. eta vs tors. theta energy: -17.510
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 346
Temperature: 1.221429
Total energy: -285.703396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.703396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.848655 (E_RNA)
where:
Base-Base interactions energy: -214.780
where: short stacking energy: -74.057
Base-Backbone interact. energy: -0.885
local terms energy: -70.184098
where:
bonds (distance) C4'-P energy: -12.517
bonds (distance) P-C4' energy: -13.589
flat angles C4'-P-C4' energy: -16.117
flat angles P-C4'-P energy: -13.107
tors. eta vs tors. theta energy: -14.853
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: 3
=====================================
Write number: 346
Temperature: 1.285714
Total energy: -271.831448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.831448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.390622 (E_RNA)
where:
Base-Base interactions energy: -192.063
where: short stacking energy: -79.362
Base-Backbone interact. energy: -0.211
local terms energy: -80.117267
where:
bonds (distance) C4'-P energy: -19.828
bonds (distance) P-C4' energy: -17.358
flat angles C4'-P-C4' energy: -12.867
flat angles P-C4'-P energy: -10.154
tors. eta vs tors. theta energy: -19.910
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: 8, replica: 6
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -189.031578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.031578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.075312 (E_RNA)
where:
Base-Base interactions energy: -137.072
where: short stacking energy: -53.100
Base-Backbone interact. energy: 1.422
local terms energy: -55.425344
where:
bonds (distance) C4'-P energy: -9.583
bonds (distance) P-C4' energy: -16.554
flat angles C4'-P-C4' energy: -13.316
flat angles P-C4'-P energy: -8.815
tors. eta vs tors. theta energy: -7.157
Dist. restrs. and SS energy: 2.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 347
Temperature: 0.900000
Total energy: -335.484626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.484626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.628294 (E_RNA)
where:
Base-Base interactions energy: -244.279
where: short stacking energy: -96.281
Base-Backbone interact. energy: -0.214
local terms energy: -91.136103
where:
bonds (distance) C4'-P energy: -18.378
bonds (distance) P-C4' energy: -18.474
flat angles C4'-P-C4' energy: -20.642
flat angles P-C4'-P energy: -11.659
tors. eta vs tors. theta energy: -21.983
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: 7
=====================================
Write number: 347
Temperature: 0.964286
Total energy: -333.365673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.365673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.593561 (E_RNA)
where:
Base-Base interactions energy: -245.576
where: short stacking energy: -91.846
Base-Backbone interact. energy: -0.222
local terms energy: -87.796227
where:
bonds (distance) C4'-P energy: -17.723
bonds (distance) P-C4' energy: -21.125
flat angles C4'-P-C4' energy: -11.935
flat angles P-C4'-P energy: -15.286
tors. eta vs tors. theta energy: -21.727
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: 5
=====================================
Write number: 347
Temperature: 1.028571
Total energy: -320.492879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.492879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.566617 (E_RNA)
where:
Base-Base interactions energy: -227.200
where: short stacking energy: -90.697
Base-Backbone interact. energy: -0.415
local terms energy: -92.951420
where:
bonds (distance) C4'-P energy: -16.857
bonds (distance) P-C4' energy: -16.113
flat angles C4'-P-C4' energy: -16.650
flat angles P-C4'-P energy: -18.533
tors. eta vs tors. theta energy: -24.799
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 347
Temperature: 1.092857
Total energy: -303.927775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.927775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.019418 (E_RNA)
where:
Base-Base interactions energy: -209.377
where: short stacking energy: -80.216
Base-Backbone interact. energy: -0.507
local terms energy: -94.135626
where:
bonds (distance) C4'-P energy: -20.333
bonds (distance) P-C4' energy: -17.239
flat angles C4'-P-C4' energy: -21.185
flat angles P-C4'-P energy: -15.373
tors. eta vs tors. theta energy: -20.006
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 347
Temperature: 1.157143
Total energy: -302.236159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.236159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.297818 (E_RNA)
where:
Base-Base interactions energy: -215.444
where: short stacking energy: -79.970
Base-Backbone interact. energy: -0.540
local terms energy: -86.313048
where:
bonds (distance) C4'-P energy: -15.710
bonds (distance) P-C4' energy: -14.536
flat angles C4'-P-C4' energy: -20.013
flat angles P-C4'-P energy: -13.150
tors. eta vs tors. theta energy: -22.904
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: 347
Temperature: 1.221429
Total energy: -291.508403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.508403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.630558 (E_RNA)
where:
Base-Base interactions energy: -203.716
where: short stacking energy: -77.950
Base-Backbone interact. energy: 0.322
local terms energy: -88.236017
where:
bonds (distance) C4'-P energy: -19.985
bonds (distance) P-C4' energy: -18.024
flat angles C4'-P-C4' energy: -17.351
flat angles P-C4'-P energy: -12.414
tors. eta vs tors. theta energy: -20.460
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: 8
=====================================
Write number: 347
Temperature: 1.285714
Total energy: -275.728652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.728652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.072019 (E_RNA)
where:
Base-Base interactions energy: -202.694
where: short stacking energy: -78.513
Base-Backbone interact. energy: -0.457
local terms energy: -72.921686
where:
bonds (distance) C4'-P energy: -12.961
bonds (distance) P-C4' energy: -17.037
flat angles C4'-P-C4' energy: -16.480
flat angles P-C4'-P energy: -8.700
tors. eta vs tors. theta energy: -17.745
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: 8, replica: 6
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -186.753002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.753002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.361578 (E_RNA)
where:
Base-Base interactions energy: -129.616
where: short stacking energy: -47.106
Base-Backbone interact. energy: -0.214
local terms energy: -61.531212
where:
bonds (distance) C4'-P energy: -19.826
bonds (distance) P-C4' energy: -13.201
flat angles C4'-P-C4' energy: -11.898
flat angles P-C4'-P energy: -12.465
tors. eta vs tors. theta energy: -4.141
Dist. restrs. and SS energy: 4.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -334.618578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.618578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.706705 (E_RNA)
where:
Base-Base interactions energy: -237.961
where: short stacking energy: -98.028
Base-Backbone interact. energy: -0.213
local terms energy: -96.532193
where:
bonds (distance) C4'-P energy: -19.603
bonds (distance) P-C4' energy: -17.108
flat angles C4'-P-C4' energy: -20.620
flat angles P-C4'-P energy: -17.199
tors. eta vs tors. theta energy: -22.002
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: 2
=====================================
Write number: 348
Temperature: 0.964286
Total energy: -332.512572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.512572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.546061 (E_RNA)
where:
Base-Base interactions energy: -237.478
where: short stacking energy: -97.025
Base-Backbone interact. energy: -0.365
local terms energy: -94.702735
where:
bonds (distance) C4'-P energy: -19.823
bonds (distance) P-C4' energy: -19.088
flat angles C4'-P-C4' energy: -19.387
flat angles P-C4'-P energy: -13.131
tors. eta vs tors. theta energy: -23.274
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 348
Temperature: 1.028571
Total energy: -314.138008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.138008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.138008 (E_RNA)
where:
Base-Base interactions energy: -225.511
where: short stacking energy: -89.065
Base-Backbone interact. energy: -0.091
local terms energy: -88.535338
where:
bonds (distance) C4'-P energy: -16.676
bonds (distance) P-C4' energy: -17.756
flat angles C4'-P-C4' energy: -19.128
flat angles P-C4'-P energy: -11.879
tors. eta vs tors. theta energy: -23.096
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: 348
Temperature: 1.092857
Total energy: -316.439949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.439949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.449251 (E_RNA)
where:
Base-Base interactions energy: -227.061
where: short stacking energy: -90.945
Base-Backbone interact. energy: -0.352
local terms energy: -89.036118
where:
bonds (distance) C4'-P energy: -14.974
bonds (distance) P-C4' energy: -19.304
flat angles C4'-P-C4' energy: -17.884
flat angles P-C4'-P energy: -15.611
tors. eta vs tors. theta energy: -21.263
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: 3
=====================================
Write number: 348
Temperature: 1.157143
Total energy: -306.677313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.677313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.699617 (E_RNA)
where:
Base-Base interactions energy: -222.995
where: short stacking energy: -86.803
Base-Backbone interact. energy: -1.400
local terms energy: -82.305067
where:
bonds (distance) C4'-P energy: -14.955
bonds (distance) P-C4' energy: -19.047
flat angles C4'-P-C4' energy: -17.905
flat angles P-C4'-P energy: -9.163
tors. eta vs tors. theta energy: -21.235
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: 1
=====================================
Write number: 348
Temperature: 1.221429
Total energy: -276.977716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.977716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.301205 (E_RNA)
where:
Base-Base interactions energy: -194.496
where: short stacking energy: -69.054
Base-Backbone interact. energy: -0.294
local terms energy: -82.511496
where:
bonds (distance) C4'-P energy: -20.685
bonds (distance) P-C4' energy: -18.936
flat angles C4'-P-C4' energy: -18.231
flat angles P-C4'-P energy: -14.223
tors. eta vs tors. theta energy: -10.436
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: 8
=====================================
Write number: 348
Temperature: 1.285714
Total energy: -263.100301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.100301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.268623 (E_RNA)
where:
Base-Base interactions energy: -198.540
where: short stacking energy: -67.457
Base-Backbone interact. energy: -0.528
local terms energy: -64.200432
where:
bonds (distance) C4'-P energy: -14.689
bonds (distance) P-C4' energy: -21.220
flat angles C4'-P-C4' energy: -1.801
flat angles P-C4'-P energy: -8.636
tors. eta vs tors. theta energy: -17.855
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: 6
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -190.728945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.728945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.045799 (E_RNA)
where:
Base-Base interactions energy: -122.886
where: short stacking energy: -44.694
Base-Backbone interact. energy: -0.220
local terms energy: -70.939769
where:
bonds (distance) C4'-P energy: -16.070
bonds (distance) P-C4' energy: -22.418
flat angles C4'-P-C4' energy: -12.410
flat angles P-C4'-P energy: -14.330
tors. eta vs tors. theta energy: -5.712
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: 1, replica: 7
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -342.885715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.885715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.978275 (E_RNA)
where:
Base-Base interactions energy: -237.734
where: short stacking energy: -100.769
Base-Backbone interact. energy: -1.046
local terms energy: -104.198108
where:
bonds (distance) C4'-P energy: -20.104
bonds (distance) P-C4' energy: -20.336
flat angles C4'-P-C4' energy: -22.150
flat angles P-C4'-P energy: -18.270
tors. eta vs tors. theta energy: -23.338
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: 2
=====================================
Write number: 349
Temperature: 0.964286
Total energy: -330.899070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.899070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.963627 (E_RNA)
where:
Base-Base interactions energy: -245.531
where: short stacking energy: -96.822
Base-Backbone interact. energy: -0.903
local terms energy: -84.530091
where:
bonds (distance) C4'-P energy: -14.524
bonds (distance) P-C4' energy: -16.755
flat angles C4'-P-C4' energy: -18.698
flat angles P-C4'-P energy: -13.274
tors. eta vs tors. theta energy: -21.279
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 349
Temperature: 1.028571
Total energy: -318.981775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.981775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.076450 (E_RNA)
where:
Base-Base interactions energy: -231.663
where: short stacking energy: -91.087
Base-Backbone interact. energy: -0.561
local terms energy: -86.852884
where:
bonds (distance) C4'-P energy: -17.440
bonds (distance) P-C4' energy: -17.399
flat angles C4'-P-C4' energy: -17.766
flat angles P-C4'-P energy: -11.236
tors. eta vs tors. theta energy: -23.012
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: 3
=====================================
Write number: 349
Temperature: 1.092857
Total energy: -298.526671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.526671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.959934 (E_RNA)
where:
Base-Base interactions energy: -209.268
where: short stacking energy: -84.625
Base-Backbone interact. energy: -0.877
local terms energy: -88.815047
where:
bonds (distance) C4'-P energy: -17.698
bonds (distance) P-C4' energy: -19.232
flat angles C4'-P-C4' energy: -15.901
flat angles P-C4'-P energy: -14.729
tors. eta vs tors. theta energy: -21.255
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: 5, replica: 4
=====================================
Write number: 349
Temperature: 1.157143
Total energy: -306.993943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.993943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.114520 (E_RNA)
where:
Base-Base interactions energy: -222.715
where: short stacking energy: -91.470
Base-Backbone interact. energy: -1.070
local terms energy: -83.329579
where:
bonds (distance) C4'-P energy: -6.362
bonds (distance) P-C4' energy: -18.053
flat angles C4'-P-C4' energy: -20.876
flat angles P-C4'-P energy: -16.826
tors. eta vs tors. theta energy: -21.212
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: 8
=====================================
Write number: 349
Temperature: 1.221429
Total energy: -302.781571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.781571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.156893 (E_RNA)
where:
Base-Base interactions energy: -221.568
where: short stacking energy: -88.241
Base-Backbone interact. energy: 1.402
local terms energy: -82.990249
where:
bonds (distance) C4'-P energy: -12.918
bonds (distance) P-C4' energy: -18.679
flat angles C4'-P-C4' energy: -18.111
flat angles P-C4'-P energy: -13.004
tors. eta vs tors. theta energy: -20.279
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 349
Temperature: 1.285714
Total energy: -282.300468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.300468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.643757 (E_RNA)
where:
Base-Base interactions energy: -201.373
where: short stacking energy: -74.510
Base-Backbone interact. energy: 0.326
local terms energy: -81.596145
where:
bonds (distance) C4'-P energy: -11.201
bonds (distance) P-C4' energy: -16.024
flat angles C4'-P-C4' energy: -19.737
flat angles P-C4'-P energy: -14.066
tors. eta vs tors. theta energy: -20.569
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: 8, replica: 6
=====================================
Write number: 349
Temperature: 1.350000
Total energy: -183.902526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.902526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.072893 (E_RNA)
where:
Base-Base interactions energy: -125.734
where: short stacking energy: -48.843
Base-Backbone interact. energy: 0.546
local terms energy: -60.884752
where:
bonds (distance) C4'-P energy: -10.289
bonds (distance) P-C4' energy: -17.885
flat angles C4'-P-C4' energy: -15.586
flat angles P-C4'-P energy: -9.388
tors. eta vs tors. theta energy: -7.737
Dist. restrs. and SS energy: 2.170 (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: 7
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -338.526397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.526397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.553666 (E_RNA)
where:
Base-Base interactions energy: -244.954
where: short stacking energy: -95.211
Base-Backbone interact. energy: -0.185
local terms energy: -93.414877
where:
bonds (distance) C4'-P energy: -17.167
bonds (distance) P-C4' energy: -18.783
flat angles C4'-P-C4' energy: -20.147
flat angles P-C4'-P energy: -15.365
tors. eta vs tors. theta energy: -21.953
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 350
Temperature: 0.964286
Total energy: -314.256340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.256340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.398699 (E_RNA)
where:
Base-Base interactions energy: -225.354
where: short stacking energy: -85.547
Base-Backbone interact. energy: -1.055
local terms energy: -87.989522
where:
bonds (distance) C4'-P energy: -18.113
bonds (distance) P-C4' energy: -16.371
flat angles C4'-P-C4' energy: -19.292
flat angles P-C4'-P energy: -12.638
tors. eta vs tors. theta energy: -21.576
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 350
Temperature: 1.028571
Total energy: -322.433141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.433141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.604267 (E_RNA)
where:
Base-Base interactions energy: -235.422
where: short stacking energy: -94.354
Base-Backbone interact. energy: -0.457
local terms energy: -86.725772
where:
bonds (distance) C4'-P energy: -15.283
bonds (distance) P-C4' energy: -13.963
flat angles C4'-P-C4' energy: -20.794
flat angles P-C4'-P energy: -14.058
tors. eta vs tors. theta energy: -22.627
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: 5
=====================================
Write number: 350
Temperature: 1.092857
Total energy: -318.050234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.050234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.404584 (E_RNA)
where:
Base-Base interactions energy: -226.827
where: short stacking energy: -86.190
Base-Backbone interact. energy: -0.609
local terms energy: -90.968975
where:
bonds (distance) C4'-P energy: -20.825
bonds (distance) P-C4' energy: -19.903
flat angles C4'-P-C4' energy: -14.973
flat angles P-C4'-P energy: -11.507
tors. eta vs tors. theta energy: -23.761
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: 5, replica: 8
=====================================
Write number: 350
Temperature: 1.157143
Total energy: -299.697237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.697237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.697237 (E_RNA)
where:
Base-Base interactions energy: -216.616
where: short stacking energy: -86.626
Base-Backbone interact. energy: -0.766
local terms energy: -82.315834
where:
bonds (distance) C4'-P energy: -12.694
bonds (distance) P-C4' energy: -17.723
flat angles C4'-P-C4' energy: -19.009
flat angles P-C4'-P energy: -12.278
tors. eta vs tors. theta energy: -20.612
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: 350
Temperature: 1.221429
Total energy: -310.520132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.520132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.664419 (E_RNA)
where:
Base-Base interactions energy: -218.313
where: short stacking energy: -84.381
Base-Backbone interact. energy: -0.391
local terms energy: -91.960165
where:
bonds (distance) C4'-P energy: -16.698
bonds (distance) P-C4' energy: -17.119
flat angles C4'-P-C4' energy: -19.061
flat angles P-C4'-P energy: -14.937
tors. eta vs tors. theta energy: -24.145
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 350
Temperature: 1.285714
Total energy: -283.362032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.362032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.676841 (E_RNA)
where:
Base-Base interactions energy: -198.154
where: short stacking energy: -73.693
Base-Backbone interact. energy: -0.545
local terms energy: -84.977775
where:
bonds (distance) C4'-P energy: -12.118
bonds (distance) P-C4' energy: -16.925
flat angles C4'-P-C4' energy: -20.961
flat angles P-C4'-P energy: -12.540
tors. eta vs tors. theta energy: -22.433
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: 6
=====================================
Write number: 350
Temperature: 1.350000
Total energy: -208.376655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.376655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.414755 (E_RNA)
where:
Base-Base interactions energy: -143.600
where: short stacking energy: -53.095
Base-Backbone interact. energy: -0.059
local terms energy: -72.756215
where:
bonds (distance) C4'-P energy: -16.440
bonds (distance) P-C4' energy: -18.198
flat angles C4'-P-C4' energy: -15.809
flat angles P-C4'-P energy: -13.786
tors. eta vs tors. theta energy: -8.523
Dist. restrs. and SS energy: 8.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 351
Temperature: 0.900000
Total energy: -338.684744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.684744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.684744 (E_RNA)
where:
Base-Base interactions energy: -244.870
where: short stacking energy: -95.925
Base-Backbone interact. energy: -1.268
local terms energy: -92.546333
where:
bonds (distance) C4'-P energy: -15.294
bonds (distance) P-C4' energy: -18.067
flat angles C4'-P-C4' energy: -20.191
flat angles P-C4'-P energy: -16.872
tors. eta vs tors. theta energy: -22.122
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 351
Temperature: 0.964286
Total energy: -332.569408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.569408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.610122 (E_RNA)
where:
Base-Base interactions energy: -239.177
where: short stacking energy: -97.847
Base-Backbone interact. energy: -0.650
local terms energy: -92.783175
where:
bonds (distance) C4'-P energy: -18.818
bonds (distance) P-C4' energy: -17.413
flat angles C4'-P-C4' energy: -19.349
flat angles P-C4'-P energy: -13.814
tors. eta vs tors. theta energy: -23.390
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: 3
=====================================
Write number: 351
Temperature: 1.028571
Total energy: -333.823723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.823723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.845535 (E_RNA)
where:
Base-Base interactions energy: -244.514
where: short stacking energy: -97.849
Base-Backbone interact. energy: -0.781
local terms energy: -88.549681
where:
bonds (distance) C4'-P energy: -15.877
bonds (distance) P-C4' energy: -16.850
flat angles C4'-P-C4' energy: -18.818
flat angles P-C4'-P energy: -13.634
tors. eta vs tors. theta energy: -23.371
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 351
Temperature: 1.092857
Total energy: -326.395167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.395167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.397484 (E_RNA)
where:
Base-Base interactions energy: -231.629
where: short stacking energy: -90.670
Base-Backbone interact. energy: -0.564
local terms energy: -94.204599
where:
bonds (distance) C4'-P energy: -15.469
bonds (distance) P-C4' energy: -23.005
flat angles C4'-P-C4' energy: -19.133
flat angles P-C4'-P energy: -11.537
tors. eta vs tors. theta energy: -25.061
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: 5, replica: 8
=====================================
Write number: 351
Temperature: 1.157143
Total energy: -302.855661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.855661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.887743 (E_RNA)
where:
Base-Base interactions energy: -222.778
where: short stacking energy: -83.983
Base-Backbone interact. energy: -0.249
local terms energy: -79.860994
where:
bonds (distance) C4'-P energy: -15.674
bonds (distance) P-C4' energy: -17.220
flat angles C4'-P-C4' energy: -19.398
flat angles P-C4'-P energy: -5.741
tors. eta vs tors. theta energy: -21.827
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: 1
=====================================
Write number: 351
Temperature: 1.221429
Total energy: -289.010390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.010390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.012059 (E_RNA)
where:
Base-Base interactions energy: -198.626
where: short stacking energy: -71.075
Base-Backbone interact. energy: -0.874
local terms energy: -89.512530
where:
bonds (distance) C4'-P energy: -17.518
bonds (distance) P-C4' energy: -18.569
flat angles C4'-P-C4' energy: -17.727
flat angles P-C4'-P energy: -11.348
tors. eta vs tors. theta energy: -24.350
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 351
Temperature: 1.285714
Total energy: -293.022427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.022427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.109036 (E_RNA)
where:
Base-Base interactions energy: -210.747
where: short stacking energy: -84.777
Base-Backbone interact. energy: -0.269
local terms energy: -82.092336
where:
bonds (distance) C4'-P energy: -12.637
bonds (distance) P-C4' energy: -16.868
flat angles C4'-P-C4' energy: -17.236
flat angles P-C4'-P energy: -12.996
tors. eta vs tors. theta energy: -22.355
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -212.796505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.796505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.992852 (E_RNA)
where:
Base-Base interactions energy: -149.106
where: short stacking energy: -58.259
Base-Backbone interact. energy: -0.749
local terms energy: -69.137988
where:
bonds (distance) C4'-P energy: -10.658
bonds (distance) P-C4' energy: -22.035
flat angles C4'-P-C4' energy: -20.847
flat angles P-C4'-P energy: -8.791
tors. eta vs tors. theta energy: -6.806
Dist. restrs. and SS energy: 6.196 (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: 2
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -333.364286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.364286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.471886 (E_RNA)
where:
Base-Base interactions energy: -238.704
where: short stacking energy: -96.275
Base-Backbone interact. energy: -0.481
local terms energy: -94.286908
where:
bonds (distance) C4'-P energy: -18.680
bonds (distance) P-C4' energy: -19.273
flat angles C4'-P-C4' energy: -19.907
flat angles P-C4'-P energy: -12.768
tors. eta vs tors. theta energy: -23.659
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: 7
=====================================
Write number: 352
Temperature: 0.964286
Total energy: -329.161852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.161852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.377386 (E_RNA)
where:
Base-Base interactions energy: -236.713
where: short stacking energy: -90.000
Base-Backbone interact. energy: -0.924
local terms energy: -91.740760
where:
bonds (distance) C4'-P energy: -20.339
bonds (distance) P-C4' energy: -20.879
flat angles C4'-P-C4' energy: -18.093
flat angles P-C4'-P energy: -12.221
tors. eta vs tors. theta energy: -20.209
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 352
Temperature: 1.028571
Total energy: -313.682480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.682480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.802641 (E_RNA)
where:
Base-Base interactions energy: -228.451
where: short stacking energy: -94.200
Base-Backbone interact. energy: -0.185
local terms energy: -85.166566
where:
bonds (distance) C4'-P energy: -15.087
bonds (distance) P-C4' energy: -13.026
flat angles C4'-P-C4' energy: -19.763
flat angles P-C4'-P energy: -14.556
tors. eta vs tors. theta energy: -22.734
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: 3
=====================================
Write number: 352
Temperature: 1.092857
Total energy: -318.349162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.349162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.429943 (E_RNA)
where:
Base-Base interactions energy: -231.753
where: short stacking energy: -94.166
Base-Backbone interact. energy: -0.110
local terms energy: -86.566915
where:
bonds (distance) C4'-P energy: -16.548
bonds (distance) P-C4' energy: -17.099
flat angles C4'-P-C4' energy: -17.368
flat angles P-C4'-P energy: -13.757
tors. eta vs tors. theta energy: -21.794
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: 1
=====================================
Write number: 352
Temperature: 1.157143
Total energy: -304.400683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.400683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.450323 (E_RNA)
where:
Base-Base interactions energy: -212.606
where: short stacking energy: -80.334
Base-Backbone interact. energy: -0.684
local terms energy: -91.159999
where:
bonds (distance) C4'-P energy: -19.463
bonds (distance) P-C4' energy: -16.932
flat angles C4'-P-C4' energy: -18.361
flat angles P-C4'-P energy: -12.429
tors. eta vs tors. theta energy: -23.975
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: 8
=====================================
Write number: 352
Temperature: 1.221429
Total energy: -278.907332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.907332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.051761 (E_RNA)
where:
Base-Base interactions energy: -196.754
where: short stacking energy: -74.604
Base-Backbone interact. energy: -0.716
local terms energy: -81.581915
where:
bonds (distance) C4'-P energy: -15.904
bonds (distance) P-C4' energy: -13.047
flat angles C4'-P-C4' energy: -20.057
flat angles P-C4'-P energy: -14.655
tors. eta vs tors. theta energy: -17.920
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 352
Temperature: 1.285714
Total energy: -305.671845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.671845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.803422 (E_RNA)
where:
Base-Base interactions energy: -218.700
where: short stacking energy: -87.129
Base-Backbone interact. energy: -0.504
local terms energy: -86.599291
where:
bonds (distance) C4'-P energy: -14.341
bonds (distance) P-C4' energy: -20.734
flat angles C4'-P-C4' energy: -17.685
flat angles P-C4'-P energy: -13.177
tors. eta vs tors. theta energy: -20.662
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: 8, replica: 6
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -217.792702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.792702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.936011 (E_RNA)
where:
Base-Base interactions energy: -158.536
where: short stacking energy: -48.971
Base-Backbone interact. energy: 3.293
local terms energy: -62.693810
where:
bonds (distance) C4'-P energy: -17.330
bonds (distance) P-C4' energy: -17.504
flat angles C4'-P-C4' energy: -14.920
flat angles P-C4'-P energy: -9.848
tors. eta vs tors. theta energy: -3.092
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: 2
=====================================
Write number: 353
Temperature: 0.900000
Total energy: -333.862638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.862638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.881582 (E_RNA)
where:
Base-Base interactions energy: -235.646
where: short stacking energy: -95.507
Base-Backbone interact. energy: -0.800
local terms energy: -97.435563
where:
bonds (distance) C4'-P energy: -22.323
bonds (distance) P-C4' energy: -19.775
flat angles C4'-P-C4' energy: -21.091
flat angles P-C4'-P energy: -14.460
tors. eta vs tors. theta energy: -19.787
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: 7
=====================================
Write number: 353
Temperature: 0.964286
Total energy: -323.595322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.595322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.107484 (E_RNA)
where:
Base-Base interactions energy: -237.085
where: short stacking energy: -83.595
Base-Backbone interact. energy: -1.436
local terms energy: -85.586353
where:
bonds (distance) C4'-P energy: -12.169
bonds (distance) P-C4' energy: -19.752
flat angles C4'-P-C4' energy: -16.565
flat angles P-C4'-P energy: -17.056
tors. eta vs tors. theta energy: -20.045
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: 3, replica: 5
=====================================
Write number: 353
Temperature: 1.028571
Total energy: -312.060583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.060583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.145118 (E_RNA)
where:
Base-Base interactions energy: -210.964
where: short stacking energy: -81.487
Base-Backbone interact. energy: -0.912
local terms energy: -100.269162
where:
bonds (distance) C4'-P energy: -22.453
bonds (distance) P-C4' energy: -15.943
flat angles C4'-P-C4' energy: -21.584
flat angles P-C4'-P energy: -16.085
tors. eta vs tors. theta energy: -24.204
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: 3
=====================================
Write number: 353
Temperature: 1.092857
Total energy: -312.441006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.441006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.483647 (E_RNA)
where:
Base-Base interactions energy: -226.764
where: short stacking energy: -90.047
Base-Backbone interact. energy: -2.050
local terms energy: -83.669606
where:
bonds (distance) C4'-P energy: -12.363
bonds (distance) P-C4' energy: -16.986
flat angles C4'-P-C4' energy: -20.822
flat angles P-C4'-P energy: -11.061
tors. eta vs tors. theta energy: -22.437
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: 1
=====================================
Write number: 353
Temperature: 1.157143
Total energy: -304.339478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.339478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.683984 (E_RNA)
where:
Base-Base interactions energy: -211.175
where: short stacking energy: -81.961
Base-Backbone interact. energy: -1.048
local terms energy: -92.461407
where:
bonds (distance) C4'-P energy: -21.310
bonds (distance) P-C4' energy: -20.305
flat angles C4'-P-C4' energy: -16.867
flat angles P-C4'-P energy: -14.347
tors. eta vs tors. theta energy: -19.633
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 353
Temperature: 1.221429
Total energy: -300.013309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.013309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.198427 (E_RNA)
where:
Base-Base interactions energy: -217.484
where: short stacking energy: -87.583
Base-Backbone interact. energy: -0.163
local terms energy: -82.552022
where:
bonds (distance) C4'-P energy: -12.888
bonds (distance) P-C4' energy: -20.879
flat angles C4'-P-C4' energy: -15.928
flat angles P-C4'-P energy: -12.194
tors. eta vs tors. theta energy: -20.663
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: 8
=====================================
Write number: 353
Temperature: 1.285714
Total energy: -283.167829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.167829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.301520 (E_RNA)
where:
Base-Base interactions energy: -196.540
where: short stacking energy: -73.885
Base-Backbone interact. energy: -0.456
local terms energy: -86.305719
where:
bonds (distance) C4'-P energy: -16.338
bonds (distance) P-C4' energy: -24.664
flat angles C4'-P-C4' energy: -17.671
flat angles P-C4'-P energy: -12.118
tors. eta vs tors. theta energy: -15.515
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: 6
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -213.877836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.877836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.471640 (E_RNA)
where:
Base-Base interactions energy: -158.301
where: short stacking energy: -58.942
Base-Backbone interact. energy: -0.127
local terms energy: -56.043130
where:
bonds (distance) C4'-P energy: -10.845
bonds (distance) P-C4' energy: -15.345
flat angles C4'-P-C4' energy: -15.398
flat angles P-C4'-P energy: -8.822
tors. eta vs tors. theta energy: -5.634
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 354
Temperature: 0.900000
Total energy: -337.095335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.095335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.350752 (E_RNA)
where:
Base-Base interactions energy: -241.349
where: short stacking energy: -102.937
Base-Backbone interact. energy: -0.689
local terms energy: -95.311999
where:
bonds (distance) C4'-P energy: -17.443
bonds (distance) P-C4' energy: -20.147
flat angles C4'-P-C4' energy: -18.648
flat angles P-C4'-P energy: -14.519
tors. eta vs tors. theta energy: -24.555
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: 2, replica: 7
=====================================
Write number: 354
Temperature: 0.964286
Total energy: -315.720871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.720871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.964492 (E_RNA)
where:
Base-Base interactions energy: -234.692
where: short stacking energy: -84.485
Base-Backbone interact. energy: 0.694
local terms energy: -81.966537
where:
bonds (distance) C4'-P energy: -12.528
bonds (distance) P-C4' energy: -17.425
flat angles C4'-P-C4' energy: -20.636
flat angles P-C4'-P energy: -9.917
tors. eta vs tors. theta energy: -21.460
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: 5
=====================================
Write number: 354
Temperature: 1.028571
Total energy: -306.983617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.983617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.044387 (E_RNA)
where:
Base-Base interactions energy: -215.570
where: short stacking energy: -88.945
Base-Backbone interact. energy: -0.952
local terms energy: -90.522318
where:
bonds (distance) C4'-P energy: -17.269
bonds (distance) P-C4' energy: -16.430
flat angles C4'-P-C4' energy: -20.685
flat angles P-C4'-P energy: -12.930
tors. eta vs tors. theta energy: -23.207
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: 3
=====================================
Write number: 354
Temperature: 1.092857
Total energy: -314.567476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.567476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.725980 (E_RNA)
where:
Base-Base interactions energy: -220.103
where: short stacking energy: -83.832
Base-Backbone interact. energy: -1.057
local terms energy: -93.566745
where:
bonds (distance) C4'-P energy: -15.388
bonds (distance) P-C4' energy: -20.096
flat angles C4'-P-C4' energy: -18.248
flat angles P-C4'-P energy: -16.730
tors. eta vs tors. theta energy: -23.104
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 354
Temperature: 1.157143
Total energy: -305.608811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.608811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.615663 (E_RNA)
where:
Base-Base interactions energy: -211.270
where: short stacking energy: -76.023
Base-Backbone interact. energy: -1.019
local terms energy: -93.326594
where:
bonds (distance) C4'-P energy: -21.478
bonds (distance) P-C4' energy: -16.362
flat angles C4'-P-C4' energy: -23.076
flat angles P-C4'-P energy: -10.833
tors. eta vs tors. theta energy: -21.577
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: 354
Temperature: 1.221429
Total energy: -296.229970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.229970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.585324 (E_RNA)
where:
Base-Base interactions energy: -214.981
where: short stacking energy: -88.774
Base-Backbone interact. energy: -0.328
local terms energy: -81.276537
where:
bonds (distance) C4'-P energy: -16.669
bonds (distance) P-C4' energy: -14.345
flat angles C4'-P-C4' energy: -15.990
flat angles P-C4'-P energy: -9.622
tors. eta vs tors. theta energy: -24.651
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: 7, replica: 8
=====================================
Write number: 354
Temperature: 1.285714
Total energy: -284.604510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.604510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.797930 (E_RNA)
where:
Base-Base interactions energy: -210.562
where: short stacking energy: -74.626
Base-Backbone interact. energy: -0.349
local terms energy: -73.887110
where:
bonds (distance) C4'-P energy: -11.807
bonds (distance) P-C4' energy: -15.729
flat angles C4'-P-C4' energy: -18.907
flat angles P-C4'-P energy: -9.775
tors. eta vs tors. theta energy: -17.669
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 354
Temperature: 1.350000
Total energy: -209.204885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.204885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.398067 (E_RNA)
where:
Base-Base interactions energy: -151.642
where: short stacking energy: -54.980
Base-Backbone interact. energy: 1.383
local terms energy: -59.139405
where:
bonds (distance) C4'-P energy: -16.229
bonds (distance) P-C4' energy: -16.001
flat angles C4'-P-C4' energy: -17.490
flat angles P-C4'-P energy: -6.579
tors. eta vs tors. theta energy: -2.841
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: 1, replica: 2
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -342.325474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.325474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.570947 (E_RNA)
where:
Base-Base interactions energy: -239.251
where: short stacking energy: -102.135
Base-Backbone interact. energy: -0.483
local terms energy: -102.837814
where:
bonds (distance) C4'-P energy: -17.791
bonds (distance) P-C4' energy: -21.847
flat angles C4'-P-C4' energy: -21.645
flat angles P-C4'-P energy: -16.334
tors. eta vs tors. theta energy: -25.220
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 355
Temperature: 0.964286
Total energy: -328.811435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.811435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.914182 (E_RNA)
where:
Base-Base interactions energy: -251.023
where: short stacking energy: -96.008
Base-Backbone interact. energy: -0.329
local terms energy: -77.562184
where:
bonds (distance) C4'-P energy: -13.195
bonds (distance) P-C4' energy: -16.550
flat angles C4'-P-C4' energy: -17.610
flat angles P-C4'-P energy: -10.131
tors. eta vs tors. theta energy: -20.077
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: 5
=====================================
Write number: 355
Temperature: 1.028571
Total energy: -316.361794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.361794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.382163 (E_RNA)
where:
Base-Base interactions energy: -227.473
where: short stacking energy: -82.998
Base-Backbone interact. energy: -0.235
local terms energy: -88.674383
where:
bonds (distance) C4'-P energy: -18.545
bonds (distance) P-C4' energy: -18.412
flat angles C4'-P-C4' energy: -17.789
flat angles P-C4'-P energy: -14.838
tors. eta vs tors. theta energy: -19.091
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: 3
=====================================
Write number: 355
Temperature: 1.092857
Total energy: -315.662663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.662663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.965149 (E_RNA)
where:
Base-Base interactions energy: -224.877
where: short stacking energy: -84.502
Base-Backbone interact. energy: 1.811
local terms energy: -92.898421
where:
bonds (distance) C4'-P energy: -16.455
bonds (distance) P-C4' energy: -20.290
flat angles C4'-P-C4' energy: -17.823
flat angles P-C4'-P energy: -15.070
tors. eta vs tors. theta energy: -23.261
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 355
Temperature: 1.157143
Total energy: -304.681632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.681632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.893633 (E_RNA)
where:
Base-Base interactions energy: -218.485
where: short stacking energy: -82.611
Base-Backbone interact. energy: 0.440
local terms energy: -86.849229
where:
bonds (distance) C4'-P energy: -16.199
bonds (distance) P-C4' energy: -21.758
flat angles C4'-P-C4' energy: -12.577
flat angles P-C4'-P energy: -16.365
tors. eta vs tors. theta energy: -19.950
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 355
Temperature: 1.221429
Total energy: -279.937667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.937667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.265168 (E_RNA)
where:
Base-Base interactions energy: -199.047
where: short stacking energy: -76.753
Base-Backbone interact. energy: -0.725
local terms energy: -80.493273
where:
bonds (distance) C4'-P energy: -19.046
bonds (distance) P-C4' energy: -19.671
flat angles C4'-P-C4' energy: -12.115
flat angles P-C4'-P energy: -11.715
tors. eta vs tors. theta energy: -17.947
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: 8
=====================================
Write number: 355
Temperature: 1.285714
Total energy: -278.000751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.000751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.395004 (E_RNA)
where:
Base-Base interactions energy: -204.312
where: short stacking energy: -80.884
Base-Backbone interact. energy: 1.000
local terms energy: -75.083753
where:
bonds (distance) C4'-P energy: -14.446
bonds (distance) P-C4' energy: -19.269
flat angles C4'-P-C4' energy: -12.670
flat angles P-C4'-P energy: -8.106
tors. eta vs tors. theta energy: -20.593
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -220.380049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.380049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.468507 (E_RNA)
where:
Base-Base interactions energy: -157.060
where: short stacking energy: -60.559
Base-Backbone interact. energy: -0.505
local terms energy: -62.903902
where:
bonds (distance) C4'-P energy: -10.184
bonds (distance) P-C4' energy: -14.945
flat angles C4'-P-C4' energy: -13.025
flat angles P-C4'-P energy: -14.471
tors. eta vs tors. theta energy: -10.279
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: 1, replica: 2
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -338.243317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.243317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.251224 (E_RNA)
where:
Base-Base interactions energy: -237.535
where: short stacking energy: -93.709
Base-Backbone interact. energy: -0.249
local terms energy: -100.468008
where:
bonds (distance) C4'-P energy: -18.458
bonds (distance) P-C4' energy: -21.999
flat angles C4'-P-C4' energy: -17.751
flat angles P-C4'-P energy: -16.980
tors. eta vs tors. theta energy: -25.280
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 356
Temperature: 0.964286
Total energy: -331.818333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.818333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.843496 (E_RNA)
where:
Base-Base interactions energy: -243.455
where: short stacking energy: -86.424
Base-Backbone interact. energy: 2.051
local terms energy: -90.438890
where:
bonds (distance) C4'-P energy: -22.337
bonds (distance) P-C4' energy: -19.721
flat angles C4'-P-C4' energy: -17.422
flat angles P-C4'-P energy: -9.059
tors. eta vs tors. theta energy: -21.899
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: 3
=====================================
Write number: 356
Temperature: 1.028571
Total energy: -327.784040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.784040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.999134 (E_RNA)
where:
Base-Base interactions energy: -240.165
where: short stacking energy: -94.675
Base-Backbone interact. energy: -0.703
local terms energy: -87.131241
where:
bonds (distance) C4'-P energy: -20.767
bonds (distance) P-C4' energy: -15.296
flat angles C4'-P-C4' energy: -18.546
flat angles P-C4'-P energy: -14.169
tors. eta vs tors. theta energy: -18.354
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: 4, replica: 5
=====================================
Write number: 356
Temperature: 1.092857
Total energy: -305.719277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.719277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.954588 (E_RNA)
where:
Base-Base interactions energy: -213.264
where: short stacking energy: -84.031
Base-Backbone interact. energy: -0.316
local terms energy: -92.375491
where:
bonds (distance) C4'-P energy: -16.950
bonds (distance) P-C4' energy: -19.355
flat angles C4'-P-C4' energy: -21.116
flat angles P-C4'-P energy: -15.278
tors. eta vs tors. theta energy: -19.677
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 356
Temperature: 1.157143
Total energy: -298.636192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.636192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.719604 (E_RNA)
where:
Base-Base interactions energy: -218.736
where: short stacking energy: -84.473
Base-Backbone interact. energy: -0.157
local terms energy: -79.826950
where:
bonds (distance) C4'-P energy: -10.625
bonds (distance) P-C4' energy: -17.002
flat angles C4'-P-C4' energy: -21.050
flat angles P-C4'-P energy: -13.262
tors. eta vs tors. theta energy: -17.888
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: 356
Temperature: 1.221429
Total energy: -295.123623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.123623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.187994 (E_RNA)
where:
Base-Base interactions energy: -214.864
where: short stacking energy: -84.571
Base-Backbone interact. energy: -0.476
local terms energy: -79.848301
where:
bonds (distance) C4'-P energy: -13.788
bonds (distance) P-C4' energy: -12.614
flat angles C4'-P-C4' energy: -19.420
flat angles P-C4'-P energy: -11.276
tors. eta vs tors. theta energy: -22.751
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: 8
=====================================
Write number: 356
Temperature: 1.285714
Total energy: -294.434949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.434949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.807868 (E_RNA)
where:
Base-Base interactions energy: -215.665
where: short stacking energy: -79.638
Base-Backbone interact. energy: -1.062
local terms energy: -78.080564
where:
bonds (distance) C4'-P energy: -17.228
bonds (distance) P-C4' energy: -15.923
flat angles C4'-P-C4' energy: -18.469
flat angles P-C4'-P energy: -6.540
tors. eta vs tors. theta energy: -19.921
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: 6
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -227.223941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.223941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.240436 (E_RNA)
where:
Base-Base interactions energy: -167.839
where: short stacking energy: -60.372
Base-Backbone interact. energy: -0.264
local terms energy: -59.138381
where:
bonds (distance) C4'-P energy: -12.436
bonds (distance) P-C4' energy: -12.838
flat angles C4'-P-C4' energy: -9.734
flat angles P-C4'-P energy: -13.046
tors. eta vs tors. theta energy: -11.084
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: 1, replica: 2
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -331.554478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.554478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.660941 (E_RNA)
where:
Base-Base interactions energy: -234.538
where: short stacking energy: -85.690
Base-Backbone interact. energy: -0.462
local terms energy: -96.661028
where:
bonds (distance) C4'-P energy: -15.096
bonds (distance) P-C4' energy: -21.443
flat angles C4'-P-C4' energy: -20.159
flat angles P-C4'-P energy: -16.464
tors. eta vs tors. theta energy: -23.500
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: 357
Temperature: 0.964286
Total energy: -332.006748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.006748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.233498 (E_RNA)
where:
Base-Base interactions energy: -242.496
where: short stacking energy: -88.064
Base-Backbone interact. energy: -0.514
local terms energy: -89.223453
where:
bonds (distance) C4'-P energy: -15.138
bonds (distance) P-C4' energy: -19.819
flat angles C4'-P-C4' energy: -18.886
flat angles P-C4'-P energy: -11.486
tors. eta vs tors. theta energy: -23.895
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 357
Temperature: 1.028571
Total energy: -316.833378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.833378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.890235 (E_RNA)
where:
Base-Base interactions energy: -234.286
where: short stacking energy: -89.201
Base-Backbone interact. energy: -1.163
local terms energy: -81.441199
where:
bonds (distance) C4'-P energy: -17.678
bonds (distance) P-C4' energy: -14.296
flat angles C4'-P-C4' energy: -18.680
flat angles P-C4'-P energy: -13.124
tors. eta vs tors. theta energy: -17.663
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: 5
=====================================
Write number: 357
Temperature: 1.092857
Total energy: -312.031217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.031217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.037376 (E_RNA)
where:
Base-Base interactions energy: -223.740
where: short stacking energy: -92.008
Base-Backbone interact. energy: -1.496
local terms energy: -86.801354
where:
bonds (distance) C4'-P energy: -16.056
bonds (distance) P-C4' energy: -17.353
flat angles C4'-P-C4' energy: -18.006
flat angles P-C4'-P energy: -13.420
tors. eta vs tors. theta energy: -21.965
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: 4
=====================================
Write number: 357
Temperature: 1.157143
Total energy: -288.752117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.752117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.836583 (E_RNA)
where:
Base-Base interactions energy: -215.321
where: short stacking energy: -81.394
Base-Backbone interact. energy: -0.361
local terms energy: -73.154686
where:
bonds (distance) C4'-P energy: -13.163
bonds (distance) P-C4' energy: -11.524
flat angles C4'-P-C4' energy: -14.957
flat angles P-C4'-P energy: -15.864
tors. eta vs tors. theta energy: -17.646
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: 8
=====================================
Write number: 357
Temperature: 1.221429
Total energy: -304.034363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.034363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.133609 (E_RNA)
where:
Base-Base interactions energy: -216.512
where: short stacking energy: -79.044
Base-Backbone interact. energy: -0.389
local terms energy: -87.232149
where:
bonds (distance) C4'-P energy: -19.872
bonds (distance) P-C4' energy: -12.939
flat angles C4'-P-C4' energy: -19.456
flat angles P-C4'-P energy: -13.702
tors. eta vs tors. theta energy: -21.263
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 357
Temperature: 1.285714
Total energy: -299.796146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.796146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.805968 (E_RNA)
where:
Base-Base interactions energy: -210.265
where: short stacking energy: -86.794
Base-Backbone interact. energy: -0.365
local terms energy: -89.175863
where:
bonds (distance) C4'-P energy: -19.394
bonds (distance) P-C4' energy: -13.114
flat angles C4'-P-C4' energy: -17.763
flat angles P-C4'-P energy: -15.371
tors. eta vs tors. theta energy: -23.534
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: 8, replica: 6
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -238.175218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.175218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.692685 (E_RNA)
where:
Base-Base interactions energy: -163.356
where: short stacking energy: -62.102
Base-Backbone interact. energy: -1.157
local terms energy: -74.179197
where:
bonds (distance) C4'-P energy: -13.591
bonds (distance) P-C4' energy: -21.118
flat angles C4'-P-C4' energy: -18.482
flat angles P-C4'-P energy: -13.038
tors. eta vs tors. theta energy: -7.950
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 358
Temperature: 0.900000
Total energy: -340.984839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.984839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.147168 (E_RNA)
where:
Base-Base interactions energy: -247.349
where: short stacking energy: -96.364
Base-Backbone interact. energy: 0.609
local terms energy: -94.407813
where:
bonds (distance) C4'-P energy: -18.201
bonds (distance) P-C4' energy: -19.351
flat angles C4'-P-C4' energy: -18.634
flat angles P-C4'-P energy: -15.555
tors. eta vs tors. theta energy: -22.667
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: 2, replica: 2
=====================================
Write number: 358
Temperature: 0.964286
Total energy: -315.740178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.740178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.790625 (E_RNA)
where:
Base-Base interactions energy: -221.589
where: short stacking energy: -86.594
Base-Backbone interact. energy: -0.324
local terms energy: -93.877625
where:
bonds (distance) C4'-P energy: -16.162
bonds (distance) P-C4' energy: -17.204
flat angles C4'-P-C4' energy: -18.730
flat angles P-C4'-P energy: -15.518
tors. eta vs tors. theta energy: -26.263
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 358
Temperature: 1.028571
Total energy: -304.384884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.384884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.623939 (E_RNA)
where:
Base-Base interactions energy: -217.276
where: short stacking energy: -86.367
Base-Backbone interact. energy: -1.095
local terms energy: -86.252956
where:
bonds (distance) C4'-P energy: -12.462
bonds (distance) P-C4' energy: -18.679
flat angles C4'-P-C4' energy: -19.514
flat angles P-C4'-P energy: -11.955
tors. eta vs tors. theta energy: -23.643
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: 4, replica: 3
=====================================
Write number: 358
Temperature: 1.092857
Total energy: -312.169491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.169491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.445357 (E_RNA)
where:
Base-Base interactions energy: -221.504
where: short stacking energy: -88.515
Base-Backbone interact. energy: -0.187
local terms energy: -90.753541
where:
bonds (distance) C4'-P energy: -14.566
bonds (distance) P-C4' energy: -20.075
flat angles C4'-P-C4' energy: -19.979
flat angles P-C4'-P energy: -14.351
tors. eta vs tors. theta energy: -21.783
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: 5, replica: 8
=====================================
Write number: 358
Temperature: 1.157143
Total energy: -276.941471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.941471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.470742 (E_RNA)
where:
Base-Base interactions energy: -202.125
where: short stacking energy: -77.219
Base-Backbone interact. energy: -0.579
local terms energy: -74.766877
where:
bonds (distance) C4'-P energy: -12.031
bonds (distance) P-C4' energy: -10.454
flat angles C4'-P-C4' energy: -19.420
flat angles P-C4'-P energy: -15.055
tors. eta vs tors. theta energy: -17.807
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 358
Temperature: 1.221429
Total energy: -281.922649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.922649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.102623 (E_RNA)
where:
Base-Base interactions energy: -200.060
where: short stacking energy: -66.028
Base-Backbone interact. energy: -0.588
local terms energy: -81.454209
where:
bonds (distance) C4'-P energy: -14.811
bonds (distance) P-C4' energy: -19.275
flat angles C4'-P-C4' energy: -18.028
flat angles P-C4'-P energy: -10.363
tors. eta vs tors. theta energy: -18.978
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 358
Temperature: 1.285714
Total energy: -300.979442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.979442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.008207 (E_RNA)
where:
Base-Base interactions energy: -211.583
where: short stacking energy: -90.067
Base-Backbone interact. energy: 2.799
local terms energy: -92.224463
where:
bonds (distance) C4'-P energy: -20.963
bonds (distance) P-C4' energy: -12.292
flat angles C4'-P-C4' energy: -17.563
flat angles P-C4'-P energy: -17.608
tors. eta vs tors. theta energy: -23.799
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: 8, replica: 6
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -251.867206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.867206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.127528 (E_RNA)
where:
Base-Base interactions energy: -188.892
where: short stacking energy: -68.762
Base-Backbone interact. energy: -0.998
local terms energy: -62.236780
where:
bonds (distance) C4'-P energy: -11.755
bonds (distance) P-C4' energy: -11.222
flat angles C4'-P-C4' energy: -16.201
flat angles P-C4'-P energy: -11.490
tors. eta vs tors. theta energy: -11.569
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: 1, replica: 7
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -336.612163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.612163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.709861 (E_RNA)
where:
Base-Base interactions energy: -237.814
where: short stacking energy: -100.042
Base-Backbone interact. energy: -0.419
local terms energy: -98.476381
where:
bonds (distance) C4'-P energy: -17.481
bonds (distance) P-C4' energy: -21.025
flat angles C4'-P-C4' energy: -20.789
flat angles P-C4'-P energy: -16.777
tors. eta vs tors. theta energy: -22.404
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: 2
=====================================
Write number: 359
Temperature: 0.964286
Total energy: -320.746940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.746940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.786619 (E_RNA)
where:
Base-Base interactions energy: -229.218
where: short stacking energy: -87.787
Base-Backbone interact. energy: -0.449
local terms energy: -91.119166
where:
bonds (distance) C4'-P energy: -18.093
bonds (distance) P-C4' energy: -16.644
flat angles C4'-P-C4' energy: -17.733
flat angles P-C4'-P energy: -16.505
tors. eta vs tors. theta energy: -22.144
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 359
Temperature: 1.028571
Total energy: -319.066198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.066198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.194171 (E_RNA)
where:
Base-Base interactions energy: -222.998
where: short stacking energy: -89.549
Base-Backbone interact. energy: -0.682
local terms energy: -95.513693
where:
bonds (distance) C4'-P energy: -19.674
bonds (distance) P-C4' energy: -15.542
flat angles C4'-P-C4' energy: -24.599
flat angles P-C4'-P energy: -13.110
tors. eta vs tors. theta energy: -22.589
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: 3
=====================================
Write number: 359
Temperature: 1.092857
Total energy: -302.814095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.814095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.138454 (E_RNA)
where:
Base-Base interactions energy: -211.921
where: short stacking energy: -83.786
Base-Backbone interact. energy: -0.483
local terms energy: -90.734156
where:
bonds (distance) C4'-P energy: -16.644
bonds (distance) P-C4' energy: -20.844
flat angles C4'-P-C4' energy: -16.401
flat angles P-C4'-P energy: -15.501
tors. eta vs tors. theta energy: -21.344
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: 8
=====================================
Write number: 359
Temperature: 1.157143
Total energy: -282.474957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.474957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.530593 (E_RNA)
where:
Base-Base interactions energy: -200.434
where: short stacking energy: -71.767
Base-Backbone interact. energy: 1.131
local terms energy: -83.228132
where:
bonds (distance) C4'-P energy: -11.475
bonds (distance) P-C4' energy: -20.977
flat angles C4'-P-C4' energy: -20.356
flat angles P-C4'-P energy: -14.155
tors. eta vs tors. theta energy: -16.266
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 359
Temperature: 1.221429
Total energy: -282.089483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.089483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.127307 (E_RNA)
where:
Base-Base interactions energy: -212.253
where: short stacking energy: -86.564
Base-Backbone interact. energy: -0.851
local terms energy: -69.023349
where:
bonds (distance) C4'-P energy: -11.916
bonds (distance) P-C4' energy: -10.668
flat angles C4'-P-C4' energy: -16.507
flat angles P-C4'-P energy: -6.411
tors. eta vs tors. theta energy: -23.522
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 359
Temperature: 1.285714
Total energy: -277.829190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.829190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.905835 (E_RNA)
where:
Base-Base interactions energy: -201.243
where: short stacking energy: -75.204
Base-Backbone interact. energy: -0.556
local terms energy: -76.106332
where:
bonds (distance) C4'-P energy: -10.380
bonds (distance) P-C4' energy: -12.111
flat angles C4'-P-C4' energy: -20.623
flat angles P-C4'-P energy: -14.054
tors. eta vs tors. theta energy: -18.939
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: 6
=====================================
Write number: 359
Temperature: 1.350000
Total energy: -249.218797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.218797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.415625 (E_RNA)
where:
Base-Base interactions energy: -180.610
where: short stacking energy: -67.269
Base-Backbone interact. energy: -1.053
local terms energy: -67.752332
where:
bonds (distance) C4'-P energy: -17.605
bonds (distance) P-C4' energy: -11.971
flat angles C4'-P-C4' energy: -16.628
flat angles P-C4'-P energy: -10.277
tors. eta vs tors. theta energy: -11.272
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: 1, replica: 7
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -339.733291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.733291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.975026 (E_RNA)
where:
Base-Base interactions energy: -246.350
where: short stacking energy: -90.457
Base-Backbone interact. energy: -0.978
local terms energy: -92.646894
where:
bonds (distance) C4'-P energy: -18.370
bonds (distance) P-C4' energy: -18.732
flat angles C4'-P-C4' energy: -20.792
flat angles P-C4'-P energy: -14.639
tors. eta vs tors. theta energy: -20.115
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 360
Temperature: 0.964286
Total energy: -320.465077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.465077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.555523 (E_RNA)
where:
Base-Base interactions energy: -234.630
where: short stacking energy: -85.956
Base-Backbone interact. energy: 1.377
local terms energy: -87.302293
where:
bonds (distance) C4'-P energy: -16.006
bonds (distance) P-C4' energy: -15.598
flat angles C4'-P-C4' energy: -19.414
flat angles P-C4'-P energy: -11.825
tors. eta vs tors. theta energy: -24.459
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: 3
=====================================
Write number: 360
Temperature: 1.028571
Total energy: -307.573278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.573278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.605643 (E_RNA)
where:
Base-Base interactions energy: -219.663
where: short stacking energy: -75.247
Base-Backbone interact. energy: -0.386
local terms energy: -87.556883
where:
bonds (distance) C4'-P energy: -21.251
bonds (distance) P-C4' energy: -17.597
flat angles C4'-P-C4' energy: -14.024
flat angles P-C4'-P energy: -14.099
tors. eta vs tors. theta energy: -20.585
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: 5
=====================================
Write number: 360
Temperature: 1.092857
Total energy: -297.882010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.882010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.980442 (E_RNA)
where:
Base-Base interactions energy: -212.849
where: short stacking energy: -87.172
Base-Backbone interact. energy: -2.287
local terms energy: -82.844739
where:
bonds (distance) C4'-P energy: -9.790
bonds (distance) P-C4' energy: -17.473
flat angles C4'-P-C4' energy: -20.722
flat angles P-C4'-P energy: -14.046
tors. eta vs tors. theta energy: -20.814
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: 360
Temperature: 1.157143
Total energy: -285.394584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.394584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.628942 (E_RNA)
where:
Base-Base interactions energy: -208.305
where: short stacking energy: -72.704
Base-Backbone interact. energy: -1.020
local terms energy: -76.304391
where:
bonds (distance) C4'-P energy: -6.131
bonds (distance) P-C4' energy: -20.220
flat angles C4'-P-C4' energy: -18.367
flat angles P-C4'-P energy: -13.314
tors. eta vs tors. theta energy: -18.272
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: 8
=====================================
Write number: 360
Temperature: 1.221429
Total energy: -290.636457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.636457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.847925 (E_RNA)
where:
Base-Base interactions energy: -214.067
where: short stacking energy: -78.046
Base-Backbone interact. energy: -1.631
local terms energy: -75.149875
where:
bonds (distance) C4'-P energy: -15.939
bonds (distance) P-C4' energy: -12.847
flat angles C4'-P-C4' energy: -13.801
flat angles P-C4'-P energy: -14.119
tors. eta vs tors. theta energy: -18.445
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: 7, replica: 4
=====================================
Write number: 360
Temperature: 1.285714
Total energy: -286.821694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.821694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.949630 (E_RNA)
where:
Base-Base interactions energy: -217.118
where: short stacking energy: -87.313
Base-Backbone interact. energy: 0.371
local terms energy: -70.202802
where:
bonds (distance) C4'-P energy: -10.432
bonds (distance) P-C4' energy: -15.142
flat angles C4'-P-C4' energy: -14.648
flat angles P-C4'-P energy: -11.829
tors. eta vs tors. theta energy: -18.151
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: 8, replica: 6
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -219.542233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.542233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.835448 (E_RNA)
where:
Base-Base interactions energy: -156.680
where: short stacking energy: -63.251
Base-Backbone interact. energy: 0.011
local terms energy: -63.166715
where:
bonds (distance) C4'-P energy: -15.368
bonds (distance) P-C4' energy: -23.424
flat angles C4'-P-C4' energy: -7.065
flat angles P-C4'-P energy: -8.562
tors. eta vs tors. theta energy: -8.748
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: 1, replica: 7
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -345.774162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.774162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.796792 (E_RNA)
where:
Base-Base interactions energy: -248.541
where: short stacking energy: -99.527
Base-Backbone interact. energy: -0.551
local terms energy: -96.704270
where:
bonds (distance) C4'-P energy: -19.286
bonds (distance) P-C4' energy: -19.336
flat angles C4'-P-C4' energy: -20.780
flat angles P-C4'-P energy: -15.331
tors. eta vs tors. theta energy: -21.971
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: 3
=====================================
Write number: 361
Temperature: 0.964286
Total energy: -317.452828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.452828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.482083 (E_RNA)
where:
Base-Base interactions energy: -231.037
where: short stacking energy: -91.252
Base-Backbone interact. energy: 2.085
local terms energy: -88.530186
where:
bonds (distance) C4'-P energy: -15.762
bonds (distance) P-C4' energy: -19.590
flat angles C4'-P-C4' energy: -22.961
flat angles P-C4'-P energy: -10.903
tors. eta vs tors. theta energy: -19.315
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: 2
=====================================
Write number: 361
Temperature: 1.028571
Total energy: -314.392720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.392720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.504009 (E_RNA)
where:
Base-Base interactions energy: -216.708
where: short stacking energy: -92.310
Base-Backbone interact. energy: -0.344
local terms energy: -97.452018
where:
bonds (distance) C4'-P energy: -17.007
bonds (distance) P-C4' energy: -20.190
flat angles C4'-P-C4' energy: -20.468
flat angles P-C4'-P energy: -13.825
tors. eta vs tors. theta energy: -25.961
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: 1
=====================================
Write number: 361
Temperature: 1.092857
Total energy: -302.497829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.497829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.592946 (E_RNA)
where:
Base-Base interactions energy: -221.116
where: short stacking energy: -80.437
Base-Backbone interact. energy: -0.234
local terms energy: -81.243118
where:
bonds (distance) C4'-P energy: -17.680
bonds (distance) P-C4' energy: -21.570
flat angles C4'-P-C4' energy: -15.567
flat angles P-C4'-P energy: -7.306
tors. eta vs tors. theta energy: -19.120
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: 5
=====================================
Write number: 361
Temperature: 1.157143
Total energy: -299.779275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.779275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.843308 (E_RNA)
where:
Base-Base interactions energy: -210.452
where: short stacking energy: -75.682
Base-Backbone interact. energy: -0.801
local terms energy: -88.590642
where:
bonds (distance) C4'-P energy: -16.764
bonds (distance) P-C4' energy: -19.671
flat angles C4'-P-C4' energy: -16.892
flat angles P-C4'-P energy: -12.118
tors. eta vs tors. theta energy: -23.145
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: 4
=====================================
Write number: 361
Temperature: 1.221429
Total energy: -298.272145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.272145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.672435 (E_RNA)
where:
Base-Base interactions energy: -212.478
where: short stacking energy: -78.720
Base-Backbone interact. energy: -0.220
local terms energy: -85.974531
where:
bonds (distance) C4'-P energy: -14.520
bonds (distance) P-C4' energy: -20.971
flat angles C4'-P-C4' energy: -15.862
flat angles P-C4'-P energy: -15.641
tors. eta vs tors. theta energy: -18.981
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: 8
=====================================
Write number: 361
Temperature: 1.285714
Total energy: -287.253437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.253437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.350573 (E_RNA)
where:
Base-Base interactions energy: -209.241
where: short stacking energy: -77.907
Base-Backbone interact. energy: -0.343
local terms energy: -77.766523
where:
bonds (distance) C4'-P energy: -14.135
bonds (distance) P-C4' energy: -17.545
flat angles C4'-P-C4' energy: -22.400
flat angles P-C4'-P energy: -6.570
tors. eta vs tors. theta energy: -17.116
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -241.645709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.645709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.883017 (E_RNA)
where:
Base-Base interactions energy: -173.533
where: short stacking energy: -63.661
Base-Backbone interact. energy: -0.336
local terms energy: -68.014118
where:
bonds (distance) C4'-P energy: -13.165
bonds (distance) P-C4' energy: -19.635
flat angles C4'-P-C4' energy: -17.137
flat angles P-C4'-P energy: -7.784
tors. eta vs tors. theta energy: -10.293
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: 362
Temperature: 0.900000
Total energy: -337.190193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.190193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.373696 (E_RNA)
where:
Base-Base interactions energy: -247.386
where: short stacking energy: -91.343
Base-Backbone interact. energy: -0.412
local terms energy: -89.576407
where:
bonds (distance) C4'-P energy: -18.017
bonds (distance) P-C4' energy: -18.731
flat angles C4'-P-C4' energy: -21.274
flat angles P-C4'-P energy: -10.961
tors. eta vs tors. theta energy: -20.593
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: 3
=====================================
Write number: 362
Temperature: 0.964286
Total energy: -315.923005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.923005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.923005 (E_RNA)
where:
Base-Base interactions energy: -227.868
where: short stacking energy: -90.486
Base-Backbone interact. energy: -1.074
local terms energy: -86.981466
where:
bonds (distance) C4'-P energy: -16.540
bonds (distance) P-C4' energy: -19.321
flat angles C4'-P-C4' energy: -13.534
flat angles P-C4'-P energy: -16.266
tors. eta vs tors. theta energy: -21.320
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: 362
Temperature: 1.028571
Total energy: -316.799025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.799025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.972606 (E_RNA)
where:
Base-Base interactions energy: -227.429
where: short stacking energy: -93.945
Base-Backbone interact. energy: -0.881
local terms energy: -88.661865
where:
bonds (distance) C4'-P energy: -13.560
bonds (distance) P-C4' energy: -20.162
flat angles C4'-P-C4' energy: -17.907
flat angles P-C4'-P energy: -12.281
tors. eta vs tors. theta energy: -24.752
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: 2
=====================================
Write number: 362
Temperature: 1.092857
Total energy: -309.992868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.992868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.064517 (E_RNA)
where:
Base-Base interactions energy: -210.825
where: short stacking energy: -83.634
Base-Backbone interact. energy: -1.318
local terms energy: -97.921723
where:
bonds (distance) C4'-P energy: -18.357
bonds (distance) P-C4' energy: -20.144
flat angles C4'-P-C4' energy: -20.090
flat angles P-C4'-P energy: -15.692
tors. eta vs tors. theta energy: -23.639
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: 362
Temperature: 1.157143
Total energy: -290.434627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.434627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.614968 (E_RNA)
where:
Base-Base interactions energy: -215.138
where: short stacking energy: -81.219
Base-Backbone interact. energy: -0.970
local terms energy: -74.506566
where:
bonds (distance) C4'-P energy: -11.734
bonds (distance) P-C4' energy: -15.842
flat angles C4'-P-C4' energy: -14.823
flat angles P-C4'-P energy: -8.222
tors. eta vs tors. theta energy: -23.885
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: 5
=====================================
Write number: 362
Temperature: 1.221429
Total energy: -288.332011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.332011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.594903 (E_RNA)
where:
Base-Base interactions energy: -206.134
where: short stacking energy: -81.143
Base-Backbone interact. energy: 0.865
local terms energy: -83.326344
where:
bonds (distance) C4'-P energy: -8.608
bonds (distance) P-C4' energy: -20.906
flat angles C4'-P-C4' energy: -20.352
flat angles P-C4'-P energy: -13.910
tors. eta vs tors. theta energy: -19.550
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: 8
=====================================
Write number: 362
Temperature: 1.285714
Total energy: -283.531835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.531835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.674753 (E_RNA)
where:
Base-Base interactions energy: -200.110
where: short stacking energy: -77.683
Base-Backbone interact. energy: -0.111
local terms energy: -83.453222
where:
bonds (distance) C4'-P energy: -19.001
bonds (distance) P-C4' energy: -23.376
flat angles C4'-P-C4' energy: -14.737
flat angles P-C4'-P energy: -9.493
tors. eta vs tors. theta energy: -16.846
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: 6
=====================================
Write number: 362
Temperature: 1.350000
Total energy: -239.058535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.058535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.093198 (E_RNA)
where:
Base-Base interactions energy: -173.095
where: short stacking energy: -61.156
Base-Backbone interact. energy: -0.174
local terms energy: -65.824205
where:
bonds (distance) C4'-P energy: -12.799
bonds (distance) P-C4' energy: -17.550
flat angles C4'-P-C4' energy: -18.768
flat angles P-C4'-P energy: -6.572
tors. eta vs tors. theta energy: -10.135
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: 1, replica: 7
=====================================
Write number: 363
Temperature: 0.900000
Total energy: -352.251430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.251430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.251430 (E_RNA)
where:
Base-Base interactions energy: -256.234
where: short stacking energy: -97.247
Base-Backbone interact. energy: -0.369
local terms energy: -95.648577
where:
bonds (distance) C4'-P energy: -21.715
bonds (distance) P-C4' energy: -19.157
flat angles C4'-P-C4' energy: -20.258
flat angles P-C4'-P energy: -12.516
tors. eta vs tors. theta energy: -22.003
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: 363
Temperature: 0.964286
Total energy: -326.648274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.648274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.653409 (E_RNA)
where:
Base-Base interactions energy: -233.377
where: short stacking energy: -88.720
Base-Backbone interact. energy: -0.520
local terms energy: -92.757098
where:
bonds (distance) C4'-P energy: -17.749
bonds (distance) P-C4' energy: -14.458
flat angles C4'-P-C4' energy: -18.216
flat angles P-C4'-P energy: -16.180
tors. eta vs tors. theta energy: -26.154
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: 363
Temperature: 1.028571
Total energy: -310.440186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.440186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.522832 (E_RNA)
where:
Base-Base interactions energy: -220.996
where: short stacking energy: -83.227
Base-Backbone interact. energy: 0.372
local terms energy: -89.898973
where:
bonds (distance) C4'-P energy: -17.470
bonds (distance) P-C4' energy: -19.899
flat angles C4'-P-C4' energy: -20.169
flat angles P-C4'-P energy: -14.836
tors. eta vs tors. theta energy: -17.524
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: 2
=====================================
Write number: 363
Temperature: 1.092857
Total energy: -301.332657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.332657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.367197 (E_RNA)
where:
Base-Base interactions energy: -215.712
where: short stacking energy: -87.449
Base-Backbone interact. energy: -0.197
local terms energy: -85.458057
where:
bonds (distance) C4'-P energy: -17.658
bonds (distance) P-C4' energy: -14.035
flat angles C4'-P-C4' energy: -18.935
flat angles P-C4'-P energy: -13.521
tors. eta vs tors. theta energy: -21.309
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: 363
Temperature: 1.157143
Total energy: -302.071398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.071398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.071398 (E_RNA)
where:
Base-Base interactions energy: -222.102
where: short stacking energy: -86.600
Base-Backbone interact. energy: -0.488
local terms energy: -79.481038
where:
bonds (distance) C4'-P energy: -17.286
bonds (distance) P-C4' energy: -14.985
flat angles C4'-P-C4' energy: -15.998
flat angles P-C4'-P energy: -7.072
tors. eta vs tors. theta energy: -24.140
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: 8
=====================================
Write number: 363
Temperature: 1.221429
Total energy: -295.511816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.511816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.854444 (E_RNA)
where:
Base-Base interactions energy: -211.603
where: short stacking energy: -74.255
Base-Backbone interact. energy: 0.065
local terms energy: -84.316878
where:
bonds (distance) C4'-P energy: -19.241
bonds (distance) P-C4' energy: -20.051
flat angles C4'-P-C4' energy: -14.989
flat angles P-C4'-P energy: -13.136
tors. eta vs tors. theta energy: -16.900
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: 7, replica: 5
=====================================
Write number: 363
Temperature: 1.285714
Total energy: -275.466033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.466033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.683783 (E_RNA)
where:
Base-Base interactions energy: -193.779
where: short stacking energy: -73.735
Base-Backbone interact. energy: -0.688
local terms energy: -81.215882
where:
bonds (distance) C4'-P energy: -11.857
bonds (distance) P-C4' energy: -16.058
flat angles C4'-P-C4' energy: -17.293
flat angles P-C4'-P energy: -15.542
tors. eta vs tors. theta energy: -20.465
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: 8, replica: 6
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -229.996814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.996814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.446802 (E_RNA)
where:
Base-Base interactions energy: -151.046
where: short stacking energy: -61.111
Base-Backbone interact. energy: -1.012
local terms energy: -78.388244
where:
bonds (distance) C4'-P energy: -19.449
bonds (distance) P-C4' energy: -17.945
flat angles C4'-P-C4' energy: -18.306
flat angles P-C4'-P energy: -10.464
tors. eta vs tors. theta energy: -12.224
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: 1, replica: 1
=====================================
Write number: 364
Temperature: 0.900000
Total energy: -339.272428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.272428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.318414 (E_RNA)
where:
Base-Base interactions energy: -249.475
where: short stacking energy: -93.617
Base-Backbone interact. energy: -0.725
local terms energy: -89.118513
where:
bonds (distance) C4'-P energy: -16.246
bonds (distance) P-C4' energy: -17.645
flat angles C4'-P-C4' energy: -17.907
flat angles P-C4'-P energy: -15.388
tors. eta vs tors. theta energy: -21.933
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: 364
Temperature: 0.964286
Total energy: -344.738150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.738150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.998023 (E_RNA)
where:
Base-Base interactions energy: -248.903
where: short stacking energy: -100.763
Base-Backbone interact. energy: -0.394
local terms energy: -95.700497
where:
bonds (distance) C4'-P energy: -16.525
bonds (distance) P-C4' energy: -20.977
flat angles C4'-P-C4' energy: -20.579
flat angles P-C4'-P energy: -13.680
tors. eta vs tors. theta energy: -23.940
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: 3, replica: 3
=====================================
Write number: 364
Temperature: 1.028571
Total energy: -306.555175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.555175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.651960 (E_RNA)
where:
Base-Base interactions energy: -213.547
where: short stacking energy: -81.299
Base-Backbone interact. energy: -0.411
local terms energy: -92.693475
where:
bonds (distance) C4'-P energy: -19.161
bonds (distance) P-C4' energy: -18.502
flat angles C4'-P-C4' energy: -22.887
flat angles P-C4'-P energy: -12.761
tors. eta vs tors. theta energy: -19.383
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: 2
=====================================
Write number: 364
Temperature: 1.092857
Total energy: -293.073206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.073206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.147691 (E_RNA)
where:
Base-Base interactions energy: -213.870
where: short stacking energy: -84.257
Base-Backbone interact. energy: 1.363
local terms energy: -80.640029
where:
bonds (distance) C4'-P energy: -12.317
bonds (distance) P-C4' energy: -18.054
flat angles C4'-P-C4' energy: -18.083
flat angles P-C4'-P energy: -13.073
tors. eta vs tors. theta energy: -19.114
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: 4
=====================================
Write number: 364
Temperature: 1.157143
Total energy: -303.631150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.631150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.631150 (E_RNA)
where:
Base-Base interactions energy: -209.784
where: short stacking energy: -85.099
Base-Backbone interact. energy: -0.958
local terms energy: -92.889311
where:
bonds (distance) C4'-P energy: -12.339
bonds (distance) P-C4' energy: -20.284
flat angles C4'-P-C4' energy: -21.307
flat angles P-C4'-P energy: -13.423
tors. eta vs tors. theta energy: -25.537
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: 8
=====================================
Write number: 364
Temperature: 1.221429
Total energy: -292.783837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.783837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.841591 (E_RNA)
where:
Base-Base interactions energy: -209.966
where: short stacking energy: -76.249
Base-Backbone interact. energy: -0.669
local terms energy: -82.206608
where:
bonds (distance) C4'-P energy: -12.882
bonds (distance) P-C4' energy: -18.227
flat angles C4'-P-C4' energy: -16.997
flat angles P-C4'-P energy: -15.891
tors. eta vs tors. theta energy: -18.210
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: 5
=====================================
Write number: 364
Temperature: 1.285714
Total energy: -282.910074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.910074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.963850 (E_RNA)
where:
Base-Base interactions energy: -215.787
where: short stacking energy: -74.996
Base-Backbone interact. energy: -1.171
local terms energy: -66.006136
where:
bonds (distance) C4'-P energy: -8.423
bonds (distance) P-C4' energy: -16.924
flat angles C4'-P-C4' energy: -16.428
flat angles P-C4'-P energy: -6.533
tors. eta vs tors. theta energy: -17.698
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: 6
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -230.093676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.093676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.134714 (E_RNA)
where:
Base-Base interactions energy: -170.613
where: short stacking energy: -61.240
Base-Backbone interact. energy: 0.204
local terms energy: -59.725368
where:
bonds (distance) C4'-P energy: -14.651
bonds (distance) P-C4' energy: -11.100
flat angles C4'-P-C4' energy: -19.526
flat angles P-C4'-P energy: -2.848
tors. eta vs tors. theta energy: -11.601
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: 1, replica: 1
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -340.261420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.261420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.333685 (E_RNA)
where:
Base-Base interactions energy: -238.853
where: short stacking energy: -95.360
Base-Backbone interact. energy: -0.349
local terms energy: -101.131364
where:
bonds (distance) C4'-P energy: -19.075
bonds (distance) P-C4' energy: -22.284
flat angles C4'-P-C4' energy: -19.621
flat angles P-C4'-P energy: -14.385
tors. eta vs tors. theta energy: -25.767
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: 365
Temperature: 0.964286
Total energy: -339.446311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.446311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.504098 (E_RNA)
where:
Base-Base interactions energy: -243.202
where: short stacking energy: -99.548
Base-Backbone interact. energy: -0.661
local terms energy: -95.641966
where:
bonds (distance) C4'-P energy: -16.806
bonds (distance) P-C4' energy: -18.927
flat angles C4'-P-C4' energy: -21.718
flat angles P-C4'-P energy: -14.022
tors. eta vs tors. theta energy: -24.168
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: 3, replica: 3
=====================================
Write number: 365
Temperature: 1.028571
Total energy: -303.869063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.869063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.883164 (E_RNA)
where:
Base-Base interactions energy: -213.275
where: short stacking energy: -79.942
Base-Backbone interact. energy: -1.397
local terms energy: -89.211329
where:
bonds (distance) C4'-P energy: -18.838
bonds (distance) P-C4' energy: -20.221
flat angles C4'-P-C4' energy: -18.876
flat angles P-C4'-P energy: -13.103
tors. eta vs tors. theta energy: -18.174
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: 365
Temperature: 1.092857
Total energy: -304.478934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.478934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.654468 (E_RNA)
where:
Base-Base interactions energy: -210.104
where: short stacking energy: -76.006
Base-Backbone interact. energy: -1.083
local terms energy: -93.467322
where:
bonds (distance) C4'-P energy: -21.938
bonds (distance) P-C4' energy: -14.505
flat angles C4'-P-C4' energy: -21.193
flat angles P-C4'-P energy: -12.892
tors. eta vs tors. theta energy: -22.939
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: 2
=====================================
Write number: 365
Temperature: 1.157143
Total energy: -297.324547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.324547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.411097 (E_RNA)
where:
Base-Base interactions energy: -214.606
where: short stacking energy: -84.245
Base-Backbone interact. energy: 1.427
local terms energy: -84.232145
where:
bonds (distance) C4'-P energy: -19.690
bonds (distance) P-C4' energy: -16.240
flat angles C4'-P-C4' energy: -17.283
flat angles P-C4'-P energy: -13.029
tors. eta vs tors. theta energy: -17.990
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: 5
=====================================
Write number: 365
Temperature: 1.221429
Total energy: -299.714130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.714130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.985848 (E_RNA)
where:
Base-Base interactions energy: -211.167
where: short stacking energy: -77.937
Base-Backbone interact. energy: -0.678
local terms energy: -88.140929
where:
bonds (distance) C4'-P energy: -16.747
bonds (distance) P-C4' energy: -19.516
flat angles C4'-P-C4' energy: -22.173
flat angles P-C4'-P energy: -5.981
tors. eta vs tors. theta energy: -23.724
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: 7, replica: 8
=====================================
Write number: 365
Temperature: 1.285714
Total energy: -282.243002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.243002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.658550 (E_RNA)
where:
Base-Base interactions energy: -198.100
where: short stacking energy: -81.263
Base-Backbone interact. energy: 0.387
local terms energy: -84.946353
where:
bonds (distance) C4'-P energy: -17.437
bonds (distance) P-C4' energy: -16.897
flat angles C4'-P-C4' energy: -14.845
flat angles P-C4'-P energy: -15.412
tors. eta vs tors. theta energy: -20.356
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: 365
Temperature: 1.350000
Total energy: -238.575311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.575311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.616507 (E_RNA)
where:
Base-Base interactions energy: -182.172
where: short stacking energy: -69.069
Base-Backbone interact. energy: -0.618
local terms energy: -55.826745
where:
bonds (distance) C4'-P energy: -11.394
bonds (distance) P-C4' energy: -15.481
flat angles C4'-P-C4' energy: -11.216
flat angles P-C4'-P energy: -7.040
tors. eta vs tors. theta energy: -10.696
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: 1, replica: 7
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -349.626246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.626246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.685559 (E_RNA)
where:
Base-Base interactions energy: -245.272
where: short stacking energy: -97.162
Base-Backbone interact. energy: -0.419
local terms energy: -103.994385
where:
bonds (distance) C4'-P energy: -21.396
bonds (distance) P-C4' energy: -20.004
flat angles C4'-P-C4' energy: -21.836
flat angles P-C4'-P energy: -14.219
tors. eta vs tors. theta energy: -26.538
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: 1
=====================================
Write number: 366
Temperature: 0.964286
Total energy: -322.072904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.072904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.158048 (E_RNA)
where:
Base-Base interactions energy: -226.904
where: short stacking energy: -89.946
Base-Backbone interact. energy: -2.063
local terms energy: -93.191621
where:
bonds (distance) C4'-P energy: -20.288
bonds (distance) P-C4' energy: -18.684
flat angles C4'-P-C4' energy: -20.321
flat angles P-C4'-P energy: -12.326
tors. eta vs tors. theta energy: -21.573
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: 3
=====================================
Write number: 366
Temperature: 1.028571
Total energy: -295.844476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.844476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.078134 (E_RNA)
where:
Base-Base interactions energy: -211.728
where: short stacking energy: -75.130
Base-Backbone interact. energy: -0.609
local terms energy: -83.741945
where:
bonds (distance) C4'-P energy: -16.560
bonds (distance) P-C4' energy: -16.979
flat angles C4'-P-C4' energy: -18.848
flat angles P-C4'-P energy: -14.236
tors. eta vs tors. theta energy: -17.118
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 366
Temperature: 1.092857
Total energy: -324.157178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.157178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.386636 (E_RNA)
where:
Base-Base interactions energy: -231.923
where: short stacking energy: -93.157
Base-Backbone interact. energy: -0.738
local terms energy: -91.725707
where:
bonds (distance) C4'-P energy: -11.442
bonds (distance) P-C4' energy: -20.461
flat angles C4'-P-C4' energy: -17.234
flat angles P-C4'-P energy: -15.744
tors. eta vs tors. theta energy: -26.844
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: 2
=====================================
Write number: 366
Temperature: 1.157143
Total energy: -304.961189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.961189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.092252 (E_RNA)
where:
Base-Base interactions energy: -220.324
where: short stacking energy: -84.427
Base-Backbone interact. energy: 1.317
local terms energy: -86.085524
where:
bonds (distance) C4'-P energy: -16.684
bonds (distance) P-C4' energy: -17.246
flat angles C4'-P-C4' energy: -20.105
flat angles P-C4'-P energy: -10.599
tors. eta vs tors. theta energy: -21.451
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: 5
=====================================
Write number: 366
Temperature: 1.221429
Total energy: -281.002994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.002994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.144428 (E_RNA)
where:
Base-Base interactions energy: -208.924
where: short stacking energy: -75.174
Base-Backbone interact. energy: -0.366
local terms energy: -71.854641
where:
bonds (distance) C4'-P energy: -14.229
bonds (distance) P-C4' energy: -14.912
flat angles C4'-P-C4' energy: -13.034
flat angles P-C4'-P energy: -9.038
tors. eta vs tors. theta energy: -20.642
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: 7, replica: 8
=====================================
Write number: 366
Temperature: 1.285714
Total energy: -283.109228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.109228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.383637 (E_RNA)
where:
Base-Base interactions energy: -203.596
where: short stacking energy: -79.877
Base-Backbone interact. energy: -0.246
local terms energy: -79.541616
where:
bonds (distance) C4'-P energy: -20.169
bonds (distance) P-C4' energy: -11.241
flat angles C4'-P-C4' energy: -12.365
flat angles P-C4'-P energy: -13.136
tors. eta vs tors. theta energy: -22.631
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: 8, replica: 6
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -237.925131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.925131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.099897 (E_RNA)
where:
Base-Base interactions energy: -173.921
where: short stacking energy: -69.483
Base-Backbone interact. energy: -1.065
local terms energy: -63.113688
where:
bonds (distance) C4'-P energy: -16.905
bonds (distance) P-C4' energy: -15.579
flat angles C4'-P-C4' energy: -12.930
flat angles P-C4'-P energy: -4.939
tors. eta vs tors. theta energy: -12.761
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -337.540789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.540789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.658249 (E_RNA)
where:
Base-Base interactions energy: -240.102
where: short stacking energy: -98.164
Base-Backbone interact. energy: -1.020
local terms energy: -96.536839
where:
bonds (distance) C4'-P energy: -18.574
bonds (distance) P-C4' energy: -16.972
flat angles C4'-P-C4' energy: -21.219
flat angles P-C4'-P energy: -18.245
tors. eta vs tors. theta energy: -21.527
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 367
Temperature: 0.964286
Total energy: -330.957533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.957533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.017751 (E_RNA)
where:
Base-Base interactions energy: -236.177
where: short stacking energy: -92.070
Base-Backbone interact. energy: -1.237
local terms energy: -93.603579
where:
bonds (distance) C4'-P energy: -18.275
bonds (distance) P-C4' energy: -18.707
flat angles C4'-P-C4' energy: -19.703
flat angles P-C4'-P energy: -14.696
tors. eta vs tors. theta energy: -22.222
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: 3
=====================================
Write number: 367
Temperature: 1.028571
Total energy: -299.026619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.026619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.122702 (E_RNA)
where:
Base-Base interactions energy: -215.534
where: short stacking energy: -74.723
Base-Backbone interact. energy: -0.330
local terms energy: -83.259471
where:
bonds (distance) C4'-P energy: -16.959
bonds (distance) P-C4' energy: -14.093
flat angles C4'-P-C4' energy: -21.339
flat angles P-C4'-P energy: -15.102
tors. eta vs tors. theta energy: -15.767
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: 4
=====================================
Write number: 367
Temperature: 1.092857
Total energy: -293.436908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.436908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.837092 (E_RNA)
where:
Base-Base interactions energy: -205.857
where: short stacking energy: -86.896
Base-Backbone interact. energy: -0.505
local terms energy: -87.475521
where:
bonds (distance) C4'-P energy: -14.367
bonds (distance) P-C4' energy: -18.385
flat angles C4'-P-C4' energy: -15.905
flat angles P-C4'-P energy: -15.452
tors. eta vs tors. theta energy: -23.366
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: 5, replica: 2
=====================================
Write number: 367
Temperature: 1.157143
Total energy: -303.818691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.818691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.897321 (E_RNA)
where:
Base-Base interactions energy: -217.342
where: short stacking energy: -81.535
Base-Backbone interact. energy: -0.468
local terms energy: -86.087427
where:
bonds (distance) C4'-P energy: -17.659
bonds (distance) P-C4' energy: -18.356
flat angles C4'-P-C4' energy: -17.052
flat angles P-C4'-P energy: -11.808
tors. eta vs tors. theta energy: -21.212
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: 8
=====================================
Write number: 367
Temperature: 1.221429
Total energy: -291.335827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.335827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.417949 (E_RNA)
where:
Base-Base interactions energy: -213.236
where: short stacking energy: -85.844
Base-Backbone interact. energy: 1.002
local terms energy: -79.184179
where:
bonds (distance) C4'-P energy: -20.394
bonds (distance) P-C4' energy: -14.937
flat angles C4'-P-C4' energy: -16.244
flat angles P-C4'-P energy: -6.970
tors. eta vs tors. theta energy: -20.640
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: 367
Temperature: 1.285714
Total energy: -275.254543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.254543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.417369 (E_RNA)
where:
Base-Base interactions energy: -198.857
where: short stacking energy: -80.312
Base-Backbone interact. energy: -0.491
local terms energy: -76.069564
where:
bonds (distance) C4'-P energy: -9.914
bonds (distance) P-C4' energy: -18.618
flat angles C4'-P-C4' energy: -16.632
flat angles P-C4'-P energy: -11.920
tors. eta vs tors. theta energy: -18.985
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: 8, replica: 6
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -259.504261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.504261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.611737 (E_RNA)
where:
Base-Base interactions energy: -193.636
where: short stacking energy: -69.257
Base-Backbone interact. energy: -0.174
local terms energy: -65.802515
where:
bonds (distance) C4'-P energy: -10.983
bonds (distance) P-C4' energy: -16.045
flat angles C4'-P-C4' energy: -19.983
flat angles P-C4'-P energy: -9.240
tors. eta vs tors. theta energy: -9.551
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: 1
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -330.599081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.599081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.635024 (E_RNA)
where:
Base-Base interactions energy: -232.271
where: short stacking energy: -90.317
Base-Backbone interact. energy: -0.763
local terms energy: -97.600804
where:
bonds (distance) C4'-P energy: -22.349
bonds (distance) P-C4' energy: -18.971
flat angles C4'-P-C4' energy: -20.645
flat angles P-C4'-P energy: -13.464
tors. eta vs tors. theta energy: -22.172
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 368
Temperature: 0.964286
Total energy: -346.753530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.753530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.850093 (E_RNA)
where:
Base-Base interactions energy: -247.390
where: short stacking energy: -99.862
Base-Backbone interact. energy: -0.078
local terms energy: -99.381310
where:
bonds (distance) C4'-P energy: -17.143
bonds (distance) P-C4' energy: -20.502
flat angles C4'-P-C4' energy: -22.788
flat angles P-C4'-P energy: -12.345
tors. eta vs tors. theta energy: -26.603
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: 4
=====================================
Write number: 368
Temperature: 1.028571
Total energy: -314.469907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.469907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.631483 (E_RNA)
where:
Base-Base interactions energy: -221.037
where: short stacking energy: -84.849
Base-Backbone interact. energy: -0.624
local terms energy: -92.970404
where:
bonds (distance) C4'-P energy: -16.753
bonds (distance) P-C4' energy: -19.428
flat angles C4'-P-C4' energy: -22.241
flat angles P-C4'-P energy: -14.767
tors. eta vs tors. theta energy: -19.781
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 368
Temperature: 1.092857
Total energy: -311.375229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.375229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.501363 (E_RNA)
where:
Base-Base interactions energy: -217.612
where: short stacking energy: -80.665
Base-Backbone interact. energy: -0.206
local terms energy: -93.682698
where:
bonds (distance) C4'-P energy: -22.320
bonds (distance) P-C4' energy: -20.183
flat angles C4'-P-C4' energy: -18.988
flat angles P-C4'-P energy: -13.720
tors. eta vs tors. theta energy: -18.473
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: 5, replica: 2
=====================================
Write number: 368
Temperature: 1.157143
Total energy: -302.348479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.348479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.524789 (E_RNA)
where:
Base-Base interactions energy: -214.326
where: short stacking energy: -88.051
Base-Backbone interact. energy: -0.618
local terms energy: -87.580636
where:
bonds (distance) C4'-P energy: -14.346
bonds (distance) P-C4' energy: -18.199
flat angles C4'-P-C4' energy: -20.765
flat angles P-C4'-P energy: -13.916
tors. eta vs tors. theta energy: -20.355
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: 8
=====================================
Write number: 368
Temperature: 1.221429
Total energy: -310.023382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.023382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.144486 (E_RNA)
where:
Base-Base interactions energy: -231.690
where: short stacking energy: -95.733
Base-Backbone interact. energy: -0.114
local terms energy: -78.340069
where:
bonds (distance) C4'-P energy: -13.499
bonds (distance) P-C4' energy: -11.031
flat angles C4'-P-C4' energy: -15.529
flat angles P-C4'-P energy: -15.057
tors. eta vs tors. theta energy: -23.224
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 368
Temperature: 1.285714
Total energy: -250.237385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.237385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.259320 (E_RNA)
where:
Base-Base interactions energy: -179.821
where: short stacking energy: -58.753
Base-Backbone interact. energy: -0.241
local terms energy: -70.197131
where:
bonds (distance) C4'-P energy: -14.192
bonds (distance) P-C4' energy: -21.154
flat angles C4'-P-C4' energy: -12.580
flat angles P-C4'-P energy: -9.000
tors. eta vs tors. theta energy: -13.271
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: 5
=====================================
Write number: 368
Temperature: 1.350000
Total energy: -269.723351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.723351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.842246 (E_RNA)
where:
Base-Base interactions energy: -207.691
where: short stacking energy: -74.361
Base-Backbone interact. energy: -0.455
local terms energy: -61.696577
where:
bonds (distance) C4'-P energy: -14.972
bonds (distance) P-C4' energy: -3.795
flat angles C4'-P-C4' energy: -15.461
flat angles P-C4'-P energy: -8.725
tors. eta vs tors. theta energy: -18.744
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: 1, replica: 1
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -353.353423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.353423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.649299 (E_RNA)
where:
Base-Base interactions energy: -250.654
where: short stacking energy: -99.771
Base-Backbone interact. energy: -0.589
local terms energy: -102.406003
where:
bonds (distance) C4'-P energy: -17.290
bonds (distance) P-C4' energy: -23.983
flat angles C4'-P-C4' energy: -21.442
flat angles P-C4'-P energy: -14.274
tors. eta vs tors. theta energy: -25.417
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: 7
=====================================
Write number: 369
Temperature: 0.964286
Total energy: -325.716407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.716407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.778404 (E_RNA)
where:
Base-Base interactions energy: -240.303
where: short stacking energy: -88.290
Base-Backbone interact. energy: 1.389
local terms energy: -86.863653
where:
bonds (distance) C4'-P energy: -19.024
bonds (distance) P-C4' energy: -16.510
flat angles C4'-P-C4' energy: -19.758
flat angles P-C4'-P energy: -9.180
tors. eta vs tors. theta energy: -22.391
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: 4
=====================================
Write number: 369
Temperature: 1.028571
Total energy: -315.985963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.985963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.274496 (E_RNA)
where:
Base-Base interactions energy: -224.640
where: short stacking energy: -88.015
Base-Backbone interact. energy: -0.591
local terms energy: -91.043186
where:
bonds (distance) C4'-P energy: -17.485
bonds (distance) P-C4' energy: -17.655
flat angles C4'-P-C4' energy: -17.647
flat angles P-C4'-P energy: -14.334
tors. eta vs tors. theta energy: -23.923
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: 4, replica: 2
=====================================
Write number: 369
Temperature: 1.092857
Total energy: -304.051565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.051565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.219962 (E_RNA)
where:
Base-Base interactions energy: -224.231
where: short stacking energy: -85.264
Base-Backbone interact. energy: -0.859
local terms energy: -79.129178
where:
bonds (distance) C4'-P energy: -11.713
bonds (distance) P-C4' energy: -16.129
flat angles C4'-P-C4' energy: -19.477
flat angles P-C4'-P energy: -9.293
tors. eta vs tors. theta energy: -22.517
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: 3
=====================================
Write number: 369
Temperature: 1.157143
Total energy: -313.921691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.921691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.223133 (E_RNA)
where:
Base-Base interactions energy: -229.465
where: short stacking energy: -91.262
Base-Backbone interact. energy: -0.201
local terms energy: -84.557336
where:
bonds (distance) C4'-P energy: -13.311
bonds (distance) P-C4' energy: -15.519
flat angles C4'-P-C4' energy: -22.546
flat angles P-C4'-P energy: -14.608
tors. eta vs tors. theta energy: -18.574
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: 8
=====================================
Write number: 369
Temperature: 1.221429
Total energy: -317.728027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.728027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.774007 (E_RNA)
where:
Base-Base interactions energy: -231.366
where: short stacking energy: -88.514
Base-Backbone interact. energy: -1.226
local terms energy: -85.181582
where:
bonds (distance) C4'-P energy: -14.214
bonds (distance) P-C4' energy: -15.489
flat angles C4'-P-C4' energy: -17.163
flat angles P-C4'-P energy: -13.499
tors. eta vs tors. theta energy: -24.816
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: 6
=====================================
Write number: 369
Temperature: 1.285714
Total energy: -242.753917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.753917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.904766 (E_RNA)
where:
Base-Base interactions energy: -166.862
where: short stacking energy: -56.239
Base-Backbone interact. energy: -0.746
local terms energy: -75.296390
where:
bonds (distance) C4'-P energy: -17.501
bonds (distance) P-C4' energy: -19.053
flat angles C4'-P-C4' energy: -13.612
flat angles P-C4'-P energy: -11.894
tors. eta vs tors. theta energy: -13.236
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: 8, replica: 5
=====================================
Write number: 369
Temperature: 1.350000
Total energy: -284.758327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.758327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.096094 (E_RNA)
where:
Base-Base interactions energy: -212.233
where: short stacking energy: -79.432
Base-Backbone interact. energy: 0.242
local terms energy: -73.105069
where:
bonds (distance) C4'-P energy: -14.481
bonds (distance) P-C4' energy: -17.988
flat angles C4'-P-C4' energy: -16.389
flat angles P-C4'-P energy: -10.377
tors. eta vs tors. theta energy: -13.869
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: 1, replica: 7
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -340.569935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.569935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.580365 (E_RNA)
where:
Base-Base interactions energy: -248.989
where: short stacking energy: -97.066
Base-Backbone interact. energy: 0.508
local terms energy: -92.099467
where:
bonds (distance) C4'-P energy: -12.664
bonds (distance) P-C4' energy: -22.269
flat angles C4'-P-C4' energy: -19.035
flat angles P-C4'-P energy: -14.192
tors. eta vs tors. theta energy: -23.940
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 370
Temperature: 0.964286
Total energy: -330.325739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.325739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.430699 (E_RNA)
where:
Base-Base interactions energy: -240.234
where: short stacking energy: -95.909
Base-Backbone interact. energy: -0.797
local terms energy: -89.400253
where:
bonds (distance) C4'-P energy: -14.383
bonds (distance) P-C4' energy: -18.214
flat angles C4'-P-C4' energy: -20.283
flat angles P-C4'-P energy: -13.596
tors. eta vs tors. theta energy: -22.924
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: 4
=====================================
Write number: 370
Temperature: 1.028571
Total energy: -311.290174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.290174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.711676 (E_RNA)
where:
Base-Base interactions energy: -217.431
where: short stacking energy: -90.447
Base-Backbone interact. energy: -0.300
local terms energy: -93.980896
where:
bonds (distance) C4'-P energy: -15.899
bonds (distance) P-C4' energy: -19.674
flat angles C4'-P-C4' energy: -20.877
flat angles P-C4'-P energy: -15.605
tors. eta vs tors. theta energy: -21.926
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 370
Temperature: 1.092857
Total energy: -310.908256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.908256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.066268 (E_RNA)
where:
Base-Base interactions energy: -221.896
where: short stacking energy: -91.252
Base-Backbone interact. energy: -0.690
local terms energy: -88.479700
where:
bonds (distance) C4'-P energy: -15.725
bonds (distance) P-C4' energy: -18.935
flat angles C4'-P-C4' energy: -16.781
flat angles P-C4'-P energy: -14.330
tors. eta vs tors. theta energy: -22.708
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 370
Temperature: 1.157143
Total energy: -291.993903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.993903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.232647 (E_RNA)
where:
Base-Base interactions energy: -213.062
where: short stacking energy: -84.766
Base-Backbone interact. energy: -0.831
local terms energy: -78.339667
where:
bonds (distance) C4'-P energy: -12.190
bonds (distance) P-C4' energy: -17.418
flat angles C4'-P-C4' energy: -19.360
flat angles P-C4'-P energy: -11.466
tors. eta vs tors. theta energy: -17.906
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: 6, replica: 3
=====================================
Write number: 370
Temperature: 1.221429
Total energy: -308.188295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.188295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.490556 (E_RNA)
where:
Base-Base interactions energy: -219.546
where: short stacking energy: -83.141
Base-Backbone interact. energy: -0.340
local terms energy: -88.604379
where:
bonds (distance) C4'-P energy: -14.717
bonds (distance) P-C4' energy: -18.849
flat angles C4'-P-C4' energy: -21.216
flat angles P-C4'-P energy: -16.190
tors. eta vs tors. theta energy: -17.632
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: 7, replica: 5
=====================================
Write number: 370
Temperature: 1.285714
Total energy: -290.367179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.367179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.693407 (E_RNA)
where:
Base-Base interactions energy: -209.376
where: short stacking energy: -84.957
Base-Backbone interact. energy: -0.699
local terms energy: -80.618742
where:
bonds (distance) C4'-P energy: -11.643
bonds (distance) P-C4' energy: -21.123
flat angles C4'-P-C4' energy: -17.466
flat angles P-C4'-P energy: -11.053
tors. eta vs tors. theta energy: -19.334
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: 8, replica: 6
=====================================
Write number: 370
Temperature: 1.350000
Total energy: -231.114117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.114117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.184692 (E_RNA)
where:
Base-Base interactions energy: -175.370
where: short stacking energy: -66.702
Base-Backbone interact. energy: 1.404
local terms energy: -57.219229
where:
bonds (distance) C4'-P energy: -8.511
bonds (distance) P-C4' energy: -14.667
flat angles C4'-P-C4' energy: -16.625
flat angles P-C4'-P energy: -4.672
tors. eta vs tors. theta energy: -12.745
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: 1, replica: 7
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -338.912474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.912474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.977717 (E_RNA)
where:
Base-Base interactions energy: -244.575
where: short stacking energy: -96.339
Base-Backbone interact. energy: -0.305
local terms energy: -94.098500
where:
bonds (distance) C4'-P energy: -16.886
bonds (distance) P-C4' energy: -20.892
flat angles C4'-P-C4' energy: -19.600
flat angles P-C4'-P energy: -13.884
tors. eta vs tors. theta energy: -22.837
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 371
Temperature: 0.964286
Total energy: -322.189567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.189567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.210762 (E_RNA)
where:
Base-Base interactions energy: -228.631
where: short stacking energy: -84.523
Base-Backbone interact. energy: 0.320
local terms energy: -93.899841
where:
bonds (distance) C4'-P energy: -14.732
bonds (distance) P-C4' energy: -21.722
flat angles C4'-P-C4' energy: -19.332
flat angles P-C4'-P energy: -16.354
tors. eta vs tors. theta energy: -21.760
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: 1
=====================================
Write number: 371
Temperature: 1.028571
Total energy: -325.015735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.015735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.210270 (E_RNA)
where:
Base-Base interactions energy: -226.564
where: short stacking energy: -85.900
Base-Backbone interact. energy: -0.857
local terms energy: -97.788555
where:
bonds (distance) C4'-P energy: -19.173
bonds (distance) P-C4' energy: -19.044
flat angles C4'-P-C4' energy: -18.564
flat angles P-C4'-P energy: -18.045
tors. eta vs tors. theta energy: -22.963
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 371
Temperature: 1.092857
Total energy: -300.528592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.528592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.693721 (E_RNA)
where:
Base-Base interactions energy: -207.616
where: short stacking energy: -82.744
Base-Backbone interact. energy: -0.428
local terms energy: -92.649785
where:
bonds (distance) C4'-P energy: -21.185
bonds (distance) P-C4' energy: -17.638
flat angles C4'-P-C4' energy: -21.380
flat angles P-C4'-P energy: -12.139
tors. eta vs tors. theta energy: -20.308
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: 371
Temperature: 1.157143
Total energy: -281.775440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.775440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.093041 (E_RNA)
where:
Base-Base interactions energy: -211.677
where: short stacking energy: -84.630
Base-Backbone interact. energy: 0.957
local terms energy: -71.373600
where:
bonds (distance) C4'-P energy: -7.201
bonds (distance) P-C4' energy: -11.002
flat angles C4'-P-C4' energy: -21.285
flat angles P-C4'-P energy: -12.131
tors. eta vs tors. theta energy: -19.755
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: 6, replica: 5
=====================================
Write number: 371
Temperature: 1.221429
Total energy: -298.738825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.738825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.935713 (E_RNA)
where:
Base-Base interactions energy: -218.531
where: short stacking energy: -84.961
Base-Backbone interact. energy: -0.163
local terms energy: -80.242271
where:
bonds (distance) C4'-P energy: -13.248
bonds (distance) P-C4' energy: -13.018
flat angles C4'-P-C4' energy: -20.760
flat angles P-C4'-P energy: -9.351
tors. eta vs tors. theta energy: -23.866
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: 3
=====================================
Write number: 371
Temperature: 1.285714
Total energy: -273.783976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.783976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.004851 (E_RNA)
where:
Base-Base interactions energy: -208.088
where: short stacking energy: -78.413
Base-Backbone interact. energy: -0.463
local terms energy: -65.453562
where:
bonds (distance) C4'-P energy: -9.147
bonds (distance) P-C4' energy: -10.436
flat angles C4'-P-C4' energy: -16.389
flat angles P-C4'-P energy: -14.105
tors. eta vs tors. theta energy: -15.376
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: 8, replica: 6
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -247.123846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.123846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.269165 (E_RNA)
where:
Base-Base interactions energy: -183.372
where: short stacking energy: -68.891
Base-Backbone interact. energy: -0.624
local terms energy: -63.273196
where:
bonds (distance) C4'-P energy: -10.200
bonds (distance) P-C4' energy: -14.859
flat angles C4'-P-C4' energy: -13.457
flat angles P-C4'-P energy: -12.016
tors. eta vs tors. theta energy: -12.741
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: 7
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -342.334170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.334170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.407494 (E_RNA)
where:
Base-Base interactions energy: -246.216
where: short stacking energy: -99.609
Base-Backbone interact. energy: -0.440
local terms energy: -95.752012
where:
bonds (distance) C4'-P energy: -18.465
bonds (distance) P-C4' energy: -22.359
flat angles C4'-P-C4' energy: -22.571
flat angles P-C4'-P energy: -11.536
tors. eta vs tors. theta energy: -20.821
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: 4
=====================================
Write number: 372
Temperature: 0.964286
Total energy: -315.804028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.804028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.870134 (E_RNA)
where:
Base-Base interactions energy: -229.757
where: short stacking energy: -85.951
Base-Backbone interact. energy: -0.245
local terms energy: -85.868879
where:
bonds (distance) C4'-P energy: -18.139
bonds (distance) P-C4' energy: -11.855
flat angles C4'-P-C4' energy: -18.512
flat angles P-C4'-P energy: -15.189
tors. eta vs tors. theta energy: -22.174
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: 2
=====================================
Write number: 372
Temperature: 1.028571
Total energy: -312.406475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.406475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.498002 (E_RNA)
where:
Base-Base interactions energy: -224.335
where: short stacking energy: -88.354
Base-Backbone interact. energy: -0.504
local terms energy: -87.659888
where:
bonds (distance) C4'-P energy: -18.993
bonds (distance) P-C4' energy: -17.937
flat angles C4'-P-C4' energy: -16.697
flat angles P-C4'-P energy: -10.566
tors. eta vs tors. theta energy: -23.467
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 372
Temperature: 1.092857
Total energy: -305.159957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.159957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.544344 (E_RNA)
where:
Base-Base interactions energy: -219.649
where: short stacking energy: -88.339
Base-Backbone interact. energy: -0.018
local terms energy: -85.877277
where:
bonds (distance) C4'-P energy: -17.733
bonds (distance) P-C4' energy: -16.611
flat angles C4'-P-C4' energy: -19.462
flat angles P-C4'-P energy: -13.859
tors. eta vs tors. theta energy: -18.212
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: 5, replica: 5
=====================================
Write number: 372
Temperature: 1.157143
Total energy: -276.469289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.469289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.708124 (E_RNA)
where:
Base-Base interactions energy: -194.438
where: short stacking energy: -68.984
Base-Backbone interact. energy: -0.842
local terms energy: -81.427772
where:
bonds (distance) C4'-P energy: -20.563
bonds (distance) P-C4' energy: -16.111
flat angles C4'-P-C4' energy: -13.064
flat angles P-C4'-P energy: -13.433
tors. eta vs tors. theta energy: -18.257
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: 6, replica: 8
=====================================
Write number: 372
Temperature: 1.221429
Total energy: -303.508701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.508701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.598491 (E_RNA)
where:
Base-Base interactions energy: -213.415
where: short stacking energy: -79.906
Base-Backbone interact. energy: -0.326
local terms energy: -89.857391
where:
bonds (distance) C4'-P energy: -15.997
bonds (distance) P-C4' energy: -22.148
flat angles C4'-P-C4' energy: -20.343
flat angles P-C4'-P energy: -11.805
tors. eta vs tors. theta energy: -19.564
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: 6
=====================================
Write number: 372
Temperature: 1.285714
Total energy: -242.786317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.786317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.216041 (E_RNA)
where:
Base-Base interactions energy: -184.339
where: short stacking energy: -70.077
Base-Backbone interact. energy: 2.828
local terms energy: -61.705496
where:
bonds (distance) C4'-P energy: -14.960
bonds (distance) P-C4' energy: -17.172
flat angles C4'-P-C4' energy: -14.229
flat angles P-C4'-P energy: -4.883
tors. eta vs tors. theta energy: -10.463
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -264.053183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.053183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.184242 (E_RNA)
where:
Base-Base interactions energy: -193.187
where: short stacking energy: -71.872
Base-Backbone interact. energy: -0.085
local terms energy: -70.911750
where:
bonds (distance) C4'-P energy: -16.136
bonds (distance) P-C4' energy: -17.020
flat angles C4'-P-C4' energy: -13.286
flat angles P-C4'-P energy: -9.645
tors. eta vs tors. theta energy: -14.825
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: 7
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -336.326719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.326719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.499939 (E_RNA)
where:
Base-Base interactions energy: -232.136
where: short stacking energy: -89.718
Base-Backbone interact. energy: 0.169
local terms energy: -104.533091
where:
bonds (distance) C4'-P energy: -20.812
bonds (distance) P-C4' energy: -20.883
flat angles C4'-P-C4' energy: -23.004
flat angles P-C4'-P energy: -17.705
tors. eta vs tors. theta energy: -22.129
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 373
Temperature: 0.964286
Total energy: -325.174442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.174442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.235293 (E_RNA)
where:
Base-Base interactions energy: -235.833
where: short stacking energy: -92.951
Base-Backbone interact. energy: -0.366
local terms energy: -89.036427
where:
bonds (distance) C4'-P energy: -17.017
bonds (distance) P-C4' energy: -17.588
flat angles C4'-P-C4' energy: -18.650
flat angles P-C4'-P energy: -12.968
tors. eta vs tors. theta energy: -22.814
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: 2
=====================================
Write number: 373
Temperature: 1.028571
Total energy: -302.297537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.297537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.331889 (E_RNA)
where:
Base-Base interactions energy: -215.528
where: short stacking energy: -83.469
Base-Backbone interact. energy: -0.195
local terms energy: -86.609183
where:
bonds (distance) C4'-P energy: -19.967
bonds (distance) P-C4' energy: -18.642
flat angles C4'-P-C4' energy: -19.076
flat angles P-C4'-P energy: -9.831
tors. eta vs tors. theta energy: -19.094
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: 5
=====================================
Write number: 373
Temperature: 1.092857
Total energy: -296.105012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.105012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.192263 (E_RNA)
where:
Base-Base interactions energy: -209.907
where: short stacking energy: -73.883
Base-Backbone interact. energy: -1.877
local terms energy: -84.407607
where:
bonds (distance) C4'-P energy: -14.997
bonds (distance) P-C4' energy: -22.593
flat angles C4'-P-C4' energy: -15.632
flat angles P-C4'-P energy: -13.400
tors. eta vs tors. theta energy: -17.786
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 373
Temperature: 1.157143
Total energy: -301.233571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.233571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.472520 (E_RNA)
where:
Base-Base interactions energy: -218.029
where: short stacking energy: -82.991
Base-Backbone interact. energy: -0.659
local terms energy: -82.784852
where:
bonds (distance) C4'-P energy: -16.861
bonds (distance) P-C4' energy: -19.142
flat angles C4'-P-C4' energy: -20.597
flat angles P-C4'-P energy: -8.545
tors. eta vs tors. theta energy: -17.640
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 373
Temperature: 1.221429
Total energy: -309.818553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.818553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.169958 (E_RNA)
where:
Base-Base interactions energy: -224.237
where: short stacking energy: -85.308
Base-Backbone interact. energy: -0.383
local terms energy: -85.549260
where:
bonds (distance) C4'-P energy: -19.596
bonds (distance) P-C4' energy: -13.126
flat angles C4'-P-C4' energy: -18.075
flat angles P-C4'-P energy: -12.669
tors. eta vs tors. theta energy: -22.083
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: 6
=====================================
Write number: 373
Temperature: 1.285714
Total energy: -253.365903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.365903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.534039 (E_RNA)
where:
Base-Base interactions energy: -187.613
where: short stacking energy: -77.437
Base-Backbone interact. energy: 0.481
local terms energy: -66.401776
where:
bonds (distance) C4'-P energy: -14.182
bonds (distance) P-C4' energy: -18.660
flat angles C4'-P-C4' energy: -11.313
flat angles P-C4'-P energy: -9.388
tors. eta vs tors. theta energy: -12.859
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: 3
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -275.508964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.508964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.619280 (E_RNA)
where:
Base-Base interactions energy: -193.429
where: short stacking energy: -71.051
Base-Backbone interact. energy: 0.028
local terms energy: -82.219233
where:
bonds (distance) C4'-P energy: -16.854
bonds (distance) P-C4' energy: -17.674
flat angles C4'-P-C4' energy: -16.676
flat angles P-C4'-P energy: -12.334
tors. eta vs tors. theta energy: -18.681
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: 4
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -327.724566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.724566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.916309 (E_RNA)
where:
Base-Base interactions energy: -227.491
where: short stacking energy: -88.911
Base-Backbone interact. energy: -1.140
local terms energy: -99.285905
where:
bonds (distance) C4'-P energy: -19.401
bonds (distance) P-C4' energy: -20.300
flat angles C4'-P-C4' energy: -20.346
flat angles P-C4'-P energy: -16.852
tors. eta vs tors. theta energy: -22.387
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: 7
=====================================
Write number: 374
Temperature: 0.964286
Total energy: -339.680065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.680065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.839902 (E_RNA)
where:
Base-Base interactions energy: -241.731
where: short stacking energy: -99.390
Base-Backbone interact. energy: -0.820
local terms energy: -97.288766
where:
bonds (distance) C4'-P energy: -19.317
bonds (distance) P-C4' energy: -22.986
flat angles C4'-P-C4' energy: -17.320
flat angles P-C4'-P energy: -15.398
tors. eta vs tors. theta energy: -22.268
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: 5
=====================================
Write number: 374
Temperature: 1.028571
Total energy: -302.549980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.549980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.928901 (E_RNA)
where:
Base-Base interactions energy: -214.567
where: short stacking energy: -81.225
Base-Backbone interact. energy: 0.036
local terms energy: -88.398310
where:
bonds (distance) C4'-P energy: -12.226
bonds (distance) P-C4' energy: -19.163
flat angles C4'-P-C4' energy: -23.455
flat angles P-C4'-P energy: -13.702
tors. eta vs tors. theta energy: -19.852
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 374
Temperature: 1.092857
Total energy: -314.321014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.321014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.369035 (E_RNA)
where:
Base-Base interactions energy: -217.709
where: short stacking energy: -81.957
Base-Backbone interact. energy: -0.455
local terms energy: -96.205509
where:
bonds (distance) C4'-P energy: -17.886
bonds (distance) P-C4' energy: -19.527
flat angles C4'-P-C4' energy: -21.762
flat angles P-C4'-P energy: -11.414
tors. eta vs tors. theta energy: -25.616
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: 1
=====================================
Write number: 374
Temperature: 1.157143
Total energy: -316.371633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.371633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.399424 (E_RNA)
where:
Base-Base interactions energy: -228.493
where: short stacking energy: -92.116
Base-Backbone interact. energy: 2.278
local terms energy: -90.184457
where:
bonds (distance) C4'-P energy: -15.049
bonds (distance) P-C4' energy: -18.078
flat angles C4'-P-C4' energy: -18.987
flat angles P-C4'-P energy: -14.020
tors. eta vs tors. theta energy: -24.051
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: 8
=====================================
Write number: 374
Temperature: 1.221429
Total energy: -311.351643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.351643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.478949 (E_RNA)
where:
Base-Base interactions energy: -223.108
where: short stacking energy: -87.240
Base-Backbone interact. energy: -0.648
local terms energy: -87.722835
where:
bonds (distance) C4'-P energy: -17.488
bonds (distance) P-C4' energy: -17.259
flat angles C4'-P-C4' energy: -18.274
flat angles P-C4'-P energy: -12.424
tors. eta vs tors. theta energy: -22.279
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: 3
=====================================
Write number: 374
Temperature: 1.285714
Total energy: -287.332736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.332736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.403873 (E_RNA)
where:
Base-Base interactions energy: -210.876
where: short stacking energy: -84.474
Base-Backbone interact. energy: -0.632
local terms energy: -75.896035
where:
bonds (distance) C4'-P energy: -12.106
bonds (distance) P-C4' energy: -13.240
flat angles C4'-P-C4' energy: -17.942
flat angles P-C4'-P energy: -13.360
tors. eta vs tors. theta energy: -19.248
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: 8, replica: 6
=====================================
Write number: 374
Temperature: 1.350000
Total energy: -246.829060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.829060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.318355 (E_RNA)
where:
Base-Base interactions energy: -177.101
where: short stacking energy: -61.695
Base-Backbone interact. energy: -0.008
local terms energy: -70.209352
where:
bonds (distance) C4'-P energy: -14.826
bonds (distance) P-C4' energy: -18.550
flat angles C4'-P-C4' energy: -16.244
flat angles P-C4'-P energy: -7.410
tors. eta vs tors. theta energy: -13.178
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: 1, replica: 4
=====================================
Write number: 375
Temperature: 0.900000
Total energy: -334.301496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.301496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.313096 (E_RNA)
where:
Base-Base interactions energy: -235.381
where: short stacking energy: -91.330
Base-Backbone interact. energy: 0.947
local terms energy: -99.879685
where:
bonds (distance) C4'-P energy: -21.815
bonds (distance) P-C4' energy: -20.062
flat angles C4'-P-C4' energy: -19.867
flat angles P-C4'-P energy: -13.410
tors. eta vs tors. theta energy: -24.726
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 375
Temperature: 0.964286
Total energy: -301.958896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.958896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.050246 (E_RNA)
where:
Base-Base interactions energy: -217.186
where: short stacking energy: -84.763
Base-Backbone interact. energy: -2.559
local terms energy: -82.305508
where:
bonds (distance) C4'-P energy: -16.204
bonds (distance) P-C4' energy: -17.382
flat angles C4'-P-C4' energy: -14.952
flat angles P-C4'-P energy: -15.874
tors. eta vs tors. theta energy: -17.893
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: 3, replica: 7
=====================================
Write number: 375
Temperature: 1.028571
Total energy: -319.169079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.169079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.276402 (E_RNA)
where:
Base-Base interactions energy: -227.796
where: short stacking energy: -89.059
Base-Backbone interact. energy: -0.417
local terms energy: -91.063744
where:
bonds (distance) C4'-P energy: -19.914
bonds (distance) P-C4' energy: -22.565
flat angles C4'-P-C4' energy: -15.210
flat angles P-C4'-P energy: -12.018
tors. eta vs tors. theta energy: -21.358
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: 1
=====================================
Write number: 375
Temperature: 1.092857
Total energy: -311.797409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.797409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.864140 (E_RNA)
where:
Base-Base interactions energy: -220.790
where: short stacking energy: -93.897
Base-Backbone interact. energy: -1.021
local terms energy: -90.052973
where:
bonds (distance) C4'-P energy: -16.060
bonds (distance) P-C4' energy: -18.911
flat angles C4'-P-C4' energy: -18.102
flat angles P-C4'-P energy: -12.464
tors. eta vs tors. theta energy: -24.516
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: 5, replica: 2
=====================================
Write number: 375
Temperature: 1.157143
Total energy: -295.295327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.295327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.373897 (E_RNA)
where:
Base-Base interactions energy: -206.292
where: short stacking energy: -76.040
Base-Backbone interact. energy: 0.604
local terms energy: -89.685194
where:
bonds (distance) C4'-P energy: -15.400
bonds (distance) P-C4' energy: -21.563
flat angles C4'-P-C4' energy: -18.221
flat angles P-C4'-P energy: -11.230
tors. eta vs tors. theta energy: -23.272
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: 8
=====================================
Write number: 375
Temperature: 1.221429
Total energy: -290.404649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.404649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.528248 (E_RNA)
where:
Base-Base interactions energy: -211.512
where: short stacking energy: -79.187
Base-Backbone interact. energy: -0.585
local terms energy: -78.431443
where:
bonds (distance) C4'-P energy: -16.027
bonds (distance) P-C4' energy: -17.857
flat angles C4'-P-C4' energy: -15.499
flat angles P-C4'-P energy: -6.962
tors. eta vs tors. theta energy: -22.086
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: 7, replica: 3
=====================================
Write number: 375
Temperature: 1.285714
Total energy: -265.925967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.925967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.989443 (E_RNA)
where:
Base-Base interactions energy: -199.699
where: short stacking energy: -76.286
Base-Backbone interact. energy: -0.641
local terms energy: -65.649567
where:
bonds (distance) C4'-P energy: -6.404
bonds (distance) P-C4' energy: -18.128
flat angles C4'-P-C4' energy: -17.723
flat angles P-C4'-P energy: -9.136
tors. eta vs tors. theta energy: -14.259
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: 6
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -248.176952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.176952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.270341 (E_RNA)
where:
Base-Base interactions energy: -175.228
where: short stacking energy: -58.672
Base-Backbone interact. energy: -0.093
local terms energy: -72.949399
where:
bonds (distance) C4'-P energy: -13.986
bonds (distance) P-C4' energy: -15.100
flat angles C4'-P-C4' energy: -19.213
flat angles P-C4'-P energy: -11.630
tors. eta vs tors. theta energy: -13.020
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: 1, replica: 4
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -324.226496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.226496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.244602 (E_RNA)
where:
Base-Base interactions energy: -223.518
where: short stacking energy: -90.375
Base-Backbone interact. energy: 0.497
local terms energy: -101.224068
where:
bonds (distance) C4'-P energy: -20.622
bonds (distance) P-C4' energy: -20.154
flat angles C4'-P-C4' energy: -23.371
flat angles P-C4'-P energy: -16.034
tors. eta vs tors. theta energy: -21.044
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: 5
=====================================
Write number: 376
Temperature: 0.964286
Total energy: -304.988458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.988458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.090440 (E_RNA)
where:
Base-Base interactions energy: -217.504
where: short stacking energy: -81.607
Base-Backbone interact. energy: -1.510
local terms energy: -86.076934
where:
bonds (distance) C4'-P energy: -19.055
bonds (distance) P-C4' energy: -13.920
flat angles C4'-P-C4' energy: -21.248
flat angles P-C4'-P energy: -11.039
tors. eta vs tors. theta energy: -20.815
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: 1
=====================================
Write number: 376
Temperature: 1.028571
Total energy: -323.153472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.153472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.260719 (E_RNA)
where:
Base-Base interactions energy: -231.329
where: short stacking energy: -89.434
Base-Backbone interact. energy: 1.907
local terms energy: -93.838606
where:
bonds (distance) C4'-P energy: -19.488
bonds (distance) P-C4' energy: -17.716
flat angles C4'-P-C4' energy: -19.025
flat angles P-C4'-P energy: -17.438
tors. eta vs tors. theta energy: -20.171
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 376
Temperature: 1.092857
Total energy: -312.951260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.951260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.123527 (E_RNA)
where:
Base-Base interactions energy: -217.839
where: short stacking energy: -85.152
Base-Backbone interact. energy: -0.455
local terms energy: -94.830358
where:
bonds (distance) C4'-P energy: -18.151
bonds (distance) P-C4' energy: -19.731
flat angles C4'-P-C4' energy: -21.913
flat angles P-C4'-P energy: -14.057
tors. eta vs tors. theta energy: -20.978
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: 8
=====================================
Write number: 376
Temperature: 1.157143
Total energy: -302.782078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.782078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.081930 (E_RNA)
where:
Base-Base interactions energy: -216.121
where: short stacking energy: -84.167
Base-Backbone interact. energy: -0.929
local terms energy: -86.031542
where:
bonds (distance) C4'-P energy: -17.537
bonds (distance) P-C4' energy: -12.445
flat angles C4'-P-C4' energy: -14.413
flat angles P-C4'-P energy: -18.370
tors. eta vs tors. theta energy: -23.266
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: 6, replica: 2
=====================================
Write number: 376
Temperature: 1.221429
Total energy: -287.127325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.127325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.264854 (E_RNA)
where:
Base-Base interactions energy: -204.719
where: short stacking energy: -79.320
Base-Backbone interact. energy: -0.554
local terms energy: -81.991727
where:
bonds (distance) C4'-P energy: -14.229
bonds (distance) P-C4' energy: -8.877
flat angles C4'-P-C4' energy: -16.886
flat angles P-C4'-P energy: -17.036
tors. eta vs tors. theta energy: -24.963
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: 3
=====================================
Write number: 376
Temperature: 1.285714
Total energy: -263.101885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.101885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.353862 (E_RNA)
where:
Base-Base interactions energy: -204.998
where: short stacking energy: -70.555
Base-Backbone interact. energy: -0.699
local terms energy: -57.656544
where:
bonds (distance) C4'-P energy: -16.355
bonds (distance) P-C4' energy: -12.626
flat angles C4'-P-C4' energy: -12.321
flat angles P-C4'-P energy: -5.339
tors. eta vs tors. theta energy: -11.017
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -245.898278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.898278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.972948 (E_RNA)
where:
Base-Base interactions energy: -175.507
where: short stacking energy: -60.687
Base-Backbone interact. energy: -0.097
local terms energy: -70.368795
where:
bonds (distance) C4'-P energy: -14.671
bonds (distance) P-C4' energy: -18.725
flat angles C4'-P-C4' energy: -15.153
flat angles P-C4'-P energy: -10.108
tors. eta vs tors. theta energy: -11.712
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: 1, replica: 4
=====================================
Write number: 377
Temperature: 0.900000
Total energy: -334.418453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.418453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.481608 (E_RNA)
where:
Base-Base interactions energy: -231.503
where: short stacking energy: -95.919
Base-Backbone interact. energy: -0.383
local terms energy: -102.595198
where:
bonds (distance) C4'-P energy: -22.694
bonds (distance) P-C4' energy: -20.534
flat angles C4'-P-C4' energy: -17.692
flat angles P-C4'-P energy: -17.291
tors. eta vs tors. theta energy: -24.385
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: 1
=====================================
Write number: 377
Temperature: 0.964286
Total energy: -333.820168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.820168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.082277 (E_RNA)
where:
Base-Base interactions energy: -234.334
where: short stacking energy: -88.986
Base-Backbone interact. energy: -0.376
local terms energy: -99.371784
where:
bonds (distance) C4'-P energy: -20.560
bonds (distance) P-C4' energy: -20.496
flat angles C4'-P-C4' energy: -22.272
flat angles P-C4'-P energy: -11.801
tors. eta vs tors. theta energy: -24.244
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: 5
=====================================
Write number: 377
Temperature: 1.028571
Total energy: -296.593123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.593123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.607426 (E_RNA)
where:
Base-Base interactions energy: -205.143
where: short stacking energy: -77.204
Base-Backbone interact. energy: -1.405
local terms energy: -90.059278
where:
bonds (distance) C4'-P energy: -19.462
bonds (distance) P-C4' energy: -20.219
flat angles C4'-P-C4' energy: -17.076
flat angles P-C4'-P energy: -12.859
tors. eta vs tors. theta energy: -20.443
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: 8
=====================================
Write number: 377
Temperature: 1.092857
Total energy: -312.140960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.140960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.422612 (E_RNA)
where:
Base-Base interactions energy: -222.810
where: short stacking energy: -81.686
Base-Backbone interact. energy: -0.624
local terms energy: -88.988624
where:
bonds (distance) C4'-P energy: -17.258
bonds (distance) P-C4' energy: -20.090
flat angles C4'-P-C4' energy: -18.279
flat angles P-C4'-P energy: -10.774
tors. eta vs tors. theta energy: -22.588
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: 7
=====================================
Write number: 377
Temperature: 1.157143
Total energy: -322.294556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.294556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.322289 (E_RNA)
where:
Base-Base interactions energy: -232.755
where: short stacking energy: -86.386
Base-Backbone interact. energy: 0.856
local terms energy: -90.423549
where:
bonds (distance) C4'-P energy: -20.441
bonds (distance) P-C4' energy: -16.821
flat angles C4'-P-C4' energy: -20.029
flat angles P-C4'-P energy: -12.429
tors. eta vs tors. theta energy: -20.704
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 377
Temperature: 1.221429
Total energy: -261.689683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.689683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.830773 (E_RNA)
where:
Base-Base interactions energy: -189.787
where: short stacking energy: -71.053
Base-Backbone interact. energy: -1.374
local terms energy: -70.670176
where:
bonds (distance) C4'-P energy: -15.989
bonds (distance) P-C4' energy: -14.977
flat angles C4'-P-C4' energy: -9.089
flat angles P-C4'-P energy: -13.145
tors. eta vs tors. theta energy: -17.469
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: 7, replica: 2
=====================================
Write number: 377
Temperature: 1.285714
Total energy: -268.839209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.839209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.396855 (E_RNA)
where:
Base-Base interactions energy: -192.829
where: short stacking energy: -71.661
Base-Backbone interact. energy: -0.397
local terms energy: -76.170929
where:
bonds (distance) C4'-P energy: -11.712
bonds (distance) P-C4' energy: -17.258
flat angles C4'-P-C4' energy: -19.532
flat angles P-C4'-P energy: -11.441
tors. eta vs tors. theta energy: -16.228
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: 8, replica: 6
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -229.586938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.586938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.777627 (E_RNA)
where:
Base-Base interactions energy: -157.795
where: short stacking energy: -67.535
Base-Backbone interact. energy: -0.053
local terms energy: -71.929771
where:
bonds (distance) C4'-P energy: -16.759
bonds (distance) P-C4' energy: -11.869
flat angles C4'-P-C4' energy: -14.765
flat angles P-C4'-P energy: -12.410
tors. eta vs tors. theta energy: -16.127
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: 4
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -330.810875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.810875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.868135 (E_RNA)
where:
Base-Base interactions energy: -235.970
where: short stacking energy: -88.388
Base-Backbone interact. energy: -1.050
local terms energy: -93.847935
where:
bonds (distance) C4'-P energy: -17.928
bonds (distance) P-C4' energy: -18.037
flat angles C4'-P-C4' energy: -20.503
flat angles P-C4'-P energy: -13.217
tors. eta vs tors. theta energy: -24.164
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: 1
=====================================
Write number: 378
Temperature: 0.964286
Total energy: -326.542098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.542098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.664977 (E_RNA)
where:
Base-Base interactions energy: -232.128
where: short stacking energy: -93.916
Base-Backbone interact. energy: -0.334
local terms energy: -94.202470
where:
bonds (distance) C4'-P energy: -19.009
bonds (distance) P-C4' energy: -18.163
flat angles C4'-P-C4' energy: -21.187
flat angles P-C4'-P energy: -10.854
tors. eta vs tors. theta energy: -24.989
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: 378
Temperature: 1.028571
Total energy: -301.743466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.743466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.845329 (E_RNA)
where:
Base-Base interactions energy: -217.822
where: short stacking energy: -82.025
Base-Backbone interact. energy: -0.694
local terms energy: -83.329761
where:
bonds (distance) C4'-P energy: -14.252
bonds (distance) P-C4' energy: -15.469
flat angles C4'-P-C4' energy: -18.612
flat angles P-C4'-P energy: -14.694
tors. eta vs tors. theta energy: -20.303
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: 8
=====================================
Write number: 378
Temperature: 1.092857
Total energy: -306.485112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.485112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.609499 (E_RNA)
where:
Base-Base interactions energy: -216.595
where: short stacking energy: -89.457
Base-Backbone interact. energy: -0.377
local terms energy: -89.637916
where:
bonds (distance) C4'-P energy: -18.083
bonds (distance) P-C4' energy: -18.135
flat angles C4'-P-C4' energy: -20.494
flat angles P-C4'-P energy: -10.412
tors. eta vs tors. theta energy: -22.513
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 378
Temperature: 1.157143
Total energy: -300.216848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.216848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.591855 (E_RNA)
where:
Base-Base interactions energy: -219.549
where: short stacking energy: -77.996
Base-Backbone interact. energy: -1.202
local terms energy: -79.841384
where:
bonds (distance) C4'-P energy: -14.140
bonds (distance) P-C4' energy: -17.724
flat angles C4'-P-C4' energy: -20.218
flat angles P-C4'-P energy: -7.770
tors. eta vs tors. theta energy: -19.990
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 378
Temperature: 1.221429
Total energy: -275.367834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.367834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.554903 (E_RNA)
where:
Base-Base interactions energy: -201.889
where: short stacking energy: -69.818
Base-Backbone interact. energy: -1.489
local terms energy: -72.176414
where:
bonds (distance) C4'-P energy: -17.231
bonds (distance) P-C4' energy: -14.822
flat angles C4'-P-C4' energy: -12.970
flat angles P-C4'-P energy: -13.078
tors. eta vs tors. theta energy: -14.076
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: 2
=====================================
Write number: 378
Temperature: 1.285714
Total energy: -265.060102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.060102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.298347 (E_RNA)
where:
Base-Base interactions energy: -190.561
where: short stacking energy: -71.653
Base-Backbone interact. energy: -1.249
local terms energy: -73.487796
where:
bonds (distance) C4'-P energy: -14.288
bonds (distance) P-C4' energy: -16.559
flat angles C4'-P-C4' energy: -20.923
flat angles P-C4'-P energy: -7.457
tors. eta vs tors. theta energy: -14.261
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: 378
Temperature: 1.350000
Total energy: -245.686270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.686270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.692368 (E_RNA)
where:
Base-Base interactions energy: -174.784
where: short stacking energy: -70.070
Base-Backbone interact. energy: -0.258
local terms energy: -70.650400
where:
bonds (distance) C4'-P energy: -12.217
bonds (distance) P-C4' energy: -19.400
flat angles C4'-P-C4' energy: -15.694
flat angles P-C4'-P energy: -9.907
tors. eta vs tors. theta energy: -13.433
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: 4
=====================================
Write number: 379
Temperature: 0.900000
Total energy: -328.177884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.177884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.503085 (E_RNA)
where:
Base-Base interactions energy: -231.386
where: short stacking energy: -89.980
Base-Backbone interact. energy: -0.518
local terms energy: -96.599677
where:
bonds (distance) C4'-P energy: -19.298
bonds (distance) P-C4' energy: -23.504
flat angles C4'-P-C4' energy: -18.841
flat angles P-C4'-P energy: -11.110
tors. eta vs tors. theta energy: -23.846
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 379
Temperature: 0.964286
Total energy: -295.996907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.996907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.102809 (E_RNA)
where:
Base-Base interactions energy: -204.139
where: short stacking energy: -70.526
Base-Backbone interact. energy: -0.744
local terms energy: -91.219683
where:
bonds (distance) C4'-P energy: -20.236
bonds (distance) P-C4' energy: -19.590
flat angles C4'-P-C4' energy: -19.037
flat angles P-C4'-P energy: -13.367
tors. eta vs tors. theta energy: -18.990
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: 379
Temperature: 1.028571
Total energy: -330.159712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.159712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.286287 (E_RNA)
where:
Base-Base interactions energy: -233.443
where: short stacking energy: -94.619
Base-Backbone interact. energy: -0.556
local terms energy: -96.286599
where:
bonds (distance) C4'-P energy: -20.253
bonds (distance) P-C4' energy: -19.686
flat angles C4'-P-C4' energy: -16.802
flat angles P-C4'-P energy: -15.916
tors. eta vs tors. theta energy: -23.630
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: 7
=====================================
Write number: 379
Temperature: 1.092857
Total energy: -312.526711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.526711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.606630 (E_RNA)
where:
Base-Base interactions energy: -224.135
where: short stacking energy: -85.070
Base-Backbone interact. energy: -0.673
local terms energy: -87.798530
where:
bonds (distance) C4'-P energy: -15.548
bonds (distance) P-C4' energy: -16.090
flat angles C4'-P-C4' energy: -22.221
flat angles P-C4'-P energy: -9.507
tors. eta vs tors. theta energy: -24.433
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: 379
Temperature: 1.157143
Total energy: -300.851468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.851468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.018016 (E_RNA)
where:
Base-Base interactions energy: -216.409
where: short stacking energy: -82.322
Base-Backbone interact. energy: -0.038
local terms energy: -84.571088
where:
bonds (distance) C4'-P energy: -18.325
bonds (distance) P-C4' energy: -20.261
flat angles C4'-P-C4' energy: -16.722
flat angles P-C4'-P energy: -12.999
tors. eta vs tors. theta energy: -16.265
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 379
Temperature: 1.221429
Total energy: -277.252873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.252873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.355906 (E_RNA)
where:
Base-Base interactions energy: -196.818
where: short stacking energy: -70.806
Base-Backbone interact. energy: 0.962
local terms energy: -81.499632
where:
bonds (distance) C4'-P energy: -16.664
bonds (distance) P-C4' energy: -15.863
flat angles C4'-P-C4' energy: -22.724
flat angles P-C4'-P energy: -11.269
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: 7, replica: 3
=====================================
Write number: 379
Temperature: 1.285714
Total energy: -278.479805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.479805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.523627 (E_RNA)
where:
Base-Base interactions energy: -205.091
where: short stacking energy: -84.612
Base-Backbone interact. energy: -0.466
local terms energy: -72.966989
where:
bonds (distance) C4'-P energy: -15.457
bonds (distance) P-C4' energy: -13.400
flat angles C4'-P-C4' energy: -13.931
flat angles P-C4'-P energy: -11.466
tors. eta vs tors. theta energy: -18.713
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: 8, replica: 6
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -247.440891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.440891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.994014 (E_RNA)
where:
Base-Base interactions energy: -177.262
where: short stacking energy: -74.941
Base-Backbone interact. energy: -0.567
local terms energy: -70.165346
where:
bonds (distance) C4'-P energy: -16.565
bonds (distance) P-C4' energy: -14.927
flat angles C4'-P-C4' energy: -15.641
flat angles P-C4'-P energy: -10.736
tors. eta vs tors. theta energy: -12.296
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: 1, replica: 4
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -328.001279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.001279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.470647 (E_RNA)
where:
Base-Base interactions energy: -235.454
where: short stacking energy: -94.656
Base-Backbone interact. energy: -0.523
local terms energy: -92.493678
where:
bonds (distance) C4'-P energy: -18.396
bonds (distance) P-C4' energy: -17.851
flat angles C4'-P-C4' energy: -22.875
flat angles P-C4'-P energy: -9.409
tors. eta vs tors. theta energy: -23.962
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 380
Temperature: 0.964286
Total energy: -302.054097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.054097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.220615 (E_RNA)
where:
Base-Base interactions energy: -218.666
where: short stacking energy: -73.825
Base-Backbone interact. energy: -0.099
local terms energy: -83.455603
where:
bonds (distance) C4'-P energy: -18.014
bonds (distance) P-C4' energy: -20.358
flat angles C4'-P-C4' energy: -17.256
flat angles P-C4'-P energy: -9.419
tors. eta vs tors. theta energy: -18.408
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 380
Temperature: 1.028571
Total energy: -324.640477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.640477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.880156 (E_RNA)
where:
Base-Base interactions energy: -236.356
where: short stacking energy: -91.024
Base-Backbone interact. energy: -0.743
local terms energy: -87.781263
where:
bonds (distance) C4'-P energy: -16.172
bonds (distance) P-C4' energy: -16.744
flat angles C4'-P-C4' energy: -18.542
flat angles P-C4'-P energy: -12.585
tors. eta vs tors. theta energy: -23.738
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: 7
=====================================
Write number: 380
Temperature: 1.092857
Total energy: -305.104350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.104350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.294576 (E_RNA)
where:
Base-Base interactions energy: -222.622
where: short stacking energy: -80.028
Base-Backbone interact. energy: -1.215
local terms energy: -81.457677
where:
bonds (distance) C4'-P energy: -17.641
bonds (distance) P-C4' energy: -16.690
flat angles C4'-P-C4' energy: -19.430
flat angles P-C4'-P energy: -10.066
tors. eta vs tors. theta energy: -17.631
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: 5, replica: 8
=====================================
Write number: 380
Temperature: 1.157143
Total energy: -294.016907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.016907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.302323 (E_RNA)
where:
Base-Base interactions energy: -213.814
where: short stacking energy: -68.126
Base-Backbone interact. energy: -0.459
local terms energy: -80.030119
where:
bonds (distance) C4'-P energy: -14.019
bonds (distance) P-C4' energy: -18.546
flat angles C4'-P-C4' energy: -16.546
flat angles P-C4'-P energy: -16.098
tors. eta vs tors. theta energy: -14.821
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: 6, replica: 2
=====================================
Write number: 380
Temperature: 1.221429
Total energy: -260.698363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.698363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.875252 (E_RNA)
where:
Base-Base interactions energy: -189.906
where: short stacking energy: -72.694
Base-Backbone interact. energy: -0.559
local terms energy: -70.410894
where:
bonds (distance) C4'-P energy: -13.450
bonds (distance) P-C4' energy: -16.871
flat angles C4'-P-C4' energy: -16.625
flat angles P-C4'-P energy: -9.991
tors. eta vs tors. theta energy: -13.474
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: 3
=====================================
Write number: 380
Temperature: 1.285714
Total energy: -281.621491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.621491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.116170 (E_RNA)
where:
Base-Base interactions energy: -199.145
where: short stacking energy: -72.360
Base-Backbone interact. energy: -0.717
local terms energy: -82.253981
where:
bonds (distance) C4'-P energy: -18.883
bonds (distance) P-C4' energy: -15.003
flat angles C4'-P-C4' energy: -18.119
flat angles P-C4'-P energy: -11.688
tors. eta vs tors. theta energy: -18.560
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -235.939626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.939626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.127530 (E_RNA)
where:
Base-Base interactions energy: -176.466
where: short stacking energy: -65.013
Base-Backbone interact. energy: -0.219
local terms energy: -59.443237
where:
bonds (distance) C4'-P energy: -12.739
bonds (distance) P-C4' energy: -10.565
flat angles C4'-P-C4' energy: -17.498
flat angles P-C4'-P energy: -7.364
tors. eta vs tors. theta energy: -11.276
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: 1, replica: 4
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -325.588112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.588112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.645729 (E_RNA)
where:
Base-Base interactions energy: -226.472
where: short stacking energy: -93.139
Base-Backbone interact. energy: -0.810
local terms energy: -98.363279
where:
bonds (distance) C4'-P energy: -21.579
bonds (distance) P-C4' energy: -21.855
flat angles C4'-P-C4' energy: -17.389
flat angles P-C4'-P energy: -13.904
tors. eta vs tors. theta energy: -23.637
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: 1
=====================================
Write number: 381
Temperature: 0.964286
Total energy: -317.372170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.372170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.440848 (E_RNA)
where:
Base-Base interactions energy: -227.346
where: short stacking energy: -90.818
Base-Backbone interact. energy: -1.200
local terms energy: -88.894830
where:
bonds (distance) C4'-P energy: -15.857
bonds (distance) P-C4' energy: -17.794
flat angles C4'-P-C4' energy: -17.642
flat angles P-C4'-P energy: -14.178
tors. eta vs tors. theta energy: -23.425
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: 381
Temperature: 1.028571
Total energy: -307.586365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.586365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.599027 (E_RNA)
where:
Base-Base interactions energy: -226.754
where: short stacking energy: -84.934
Base-Backbone interact. energy: -0.568
local terms energy: -80.276716
where:
bonds (distance) C4'-P energy: -16.885
bonds (distance) P-C4' energy: -13.416
flat angles C4'-P-C4' energy: -18.651
flat angles P-C4'-P energy: -11.530
tors. eta vs tors. theta energy: -19.795
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: 381
Temperature: 1.092857
Total energy: -302.506580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.506580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.830180 (E_RNA)
where:
Base-Base interactions energy: -215.402
where: short stacking energy: -89.254
Base-Backbone interact. energy: -0.568
local terms energy: -86.859424
where:
bonds (distance) C4'-P energy: -10.503
bonds (distance) P-C4' energy: -17.648
flat angles C4'-P-C4' energy: -22.415
flat angles P-C4'-P energy: -14.874
tors. eta vs tors. theta energy: -21.419
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: 7
=====================================
Write number: 381
Temperature: 1.157143
Total energy: -311.732799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.732799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.207579 (E_RNA)
where:
Base-Base interactions energy: -222.381
where: short stacking energy: -85.611
Base-Backbone interact. energy: -0.406
local terms energy: -89.420988
where:
bonds (distance) C4'-P energy: -18.648
bonds (distance) P-C4' energy: -18.333
flat angles C4'-P-C4' energy: -17.806
flat angles P-C4'-P energy: -12.687
tors. eta vs tors. theta energy: -21.947
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 381
Temperature: 1.221429
Total energy: -271.340031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.340031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.637543 (E_RNA)
where:
Base-Base interactions energy: -198.386
where: short stacking energy: -73.606
Base-Backbone interact. energy: -0.552
local terms energy: -72.699860
where:
bonds (distance) C4'-P energy: -14.327
bonds (distance) P-C4' energy: -15.849
flat angles C4'-P-C4' energy: -14.083
flat angles P-C4'-P energy: -9.015
tors. eta vs tors. theta energy: -19.426
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: 7, replica: 2
=====================================
Write number: 381
Temperature: 1.285714
Total energy: -271.571021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.571021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.652575 (E_RNA)
where:
Base-Base interactions energy: -195.553
where: short stacking energy: -71.612
Base-Backbone interact. energy: 0.916
local terms energy: -77.015610
where:
bonds (distance) C4'-P energy: -16.153
bonds (distance) P-C4' energy: -16.829
flat angles C4'-P-C4' energy: -16.641
flat angles P-C4'-P energy: -10.405
tors. eta vs tors. theta energy: -16.986
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: 6
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -236.886047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.886047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.399498 (E_RNA)
where:
Base-Base interactions energy: -172.946
where: short stacking energy: -70.957
Base-Backbone interact. energy: -0.533
local terms energy: -63.921040
where:
bonds (distance) C4'-P energy: -12.459
bonds (distance) P-C4' energy: -20.849
flat angles C4'-P-C4' energy: -9.120
flat angles P-C4'-P energy: -8.974
tors. eta vs tors. theta energy: -12.520
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -315.827567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.827567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.063878 (E_RNA)
where:
Base-Base interactions energy: -225.097
where: short stacking energy: -92.125
Base-Backbone interact. energy: -0.737
local terms energy: -90.230228
where:
bonds (distance) C4'-P energy: -20.119
bonds (distance) P-C4' energy: -15.208
flat angles C4'-P-C4' energy: -20.130
flat angles P-C4'-P energy: -11.329
tors. eta vs tors. theta energy: -23.444
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 382
Temperature: 0.964286
Total energy: -317.783341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.783341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.906991 (E_RNA)
where:
Base-Base interactions energy: -215.225
where: short stacking energy: -86.895
Base-Backbone interact. energy: -0.899
local terms energy: -101.782993
where:
bonds (distance) C4'-P energy: -19.094
bonds (distance) P-C4' energy: -16.238
flat angles C4'-P-C4' energy: -22.398
flat angles P-C4'-P energy: -16.997
tors. eta vs tors. theta energy: -27.055
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: 382
Temperature: 1.028571
Total energy: -302.283958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.283958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.650504 (E_RNA)
where:
Base-Base interactions energy: -214.613
where: short stacking energy: -84.073
Base-Backbone interact. energy: -0.467
local terms energy: -87.570249
where:
bonds (distance) C4'-P energy: -18.508
bonds (distance) P-C4' energy: -18.873
flat angles C4'-P-C4' energy: -20.890
flat angles P-C4'-P energy: -10.169
tors. eta vs tors. theta energy: -19.130
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 382
Temperature: 1.092857
Total energy: -300.858453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.858453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.057653 (E_RNA)
where:
Base-Base interactions energy: -214.842
where: short stacking energy: -89.512
Base-Backbone interact. energy: -0.174
local terms energy: -86.042017
where:
bonds (distance) C4'-P energy: -17.206
bonds (distance) P-C4' energy: -15.311
flat angles C4'-P-C4' energy: -22.200
flat angles P-C4'-P energy: -11.487
tors. eta vs tors. theta energy: -19.837
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 382
Temperature: 1.157143
Total energy: -318.261794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.261794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.511732 (E_RNA)
where:
Base-Base interactions energy: -230.125
where: short stacking energy: -84.468
Base-Backbone interact. energy: 0.395
local terms energy: -88.782606
where:
bonds (distance) C4'-P energy: -17.807
bonds (distance) P-C4' energy: -16.081
flat angles C4'-P-C4' energy: -18.328
flat angles P-C4'-P energy: -14.117
tors. eta vs tors. theta energy: -22.450
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 382
Temperature: 1.221429
Total energy: -296.288829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.288829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.364964 (E_RNA)
where:
Base-Base interactions energy: -201.040
where: short stacking energy: -74.600
Base-Backbone interact. energy: -0.166
local terms energy: -95.159303
where:
bonds (distance) C4'-P energy: -18.503
bonds (distance) P-C4' energy: -22.829
flat angles C4'-P-C4' energy: -21.700
flat angles P-C4'-P energy: -15.386
tors. eta vs tors. theta energy: -16.741
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 382
Temperature: 1.285714
Total energy: -247.706905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.706905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.011548 (E_RNA)
where:
Base-Base interactions energy: -178.030
where: short stacking energy: -68.462
Base-Backbone interact. energy: -0.789
local terms energy: -69.192149
where:
bonds (distance) C4'-P energy: -14.301
bonds (distance) P-C4' energy: -12.061
flat angles C4'-P-C4' energy: -17.519
flat angles P-C4'-P energy: -11.765
tors. eta vs tors. theta energy: -13.546
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: 8, replica: 2
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -267.503721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.503721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.540875 (E_RNA)
where:
Base-Base interactions energy: -192.095
where: short stacking energy: -73.625
Base-Backbone interact. energy: -0.524
local terms energy: -74.921286
where:
bonds (distance) C4'-P energy: -17.475
bonds (distance) P-C4' energy: -17.709
flat angles C4'-P-C4' energy: -15.669
flat angles P-C4'-P energy: -9.700
tors. eta vs tors. theta energy: -14.368
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: 1, replica: 1
=====================================
Write number: 383
Temperature: 0.900000
Total energy: -320.287070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.287070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.621805 (E_RNA)
where:
Base-Base interactions energy: -222.572
where: short stacking energy: -92.840
Base-Backbone interact. energy: -1.058
local terms energy: -96.991549
where:
bonds (distance) C4'-P energy: -18.250
bonds (distance) P-C4' energy: -17.401
flat angles C4'-P-C4' energy: -18.779
flat angles P-C4'-P energy: -16.675
tors. eta vs tors. theta energy: -25.887
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 383
Temperature: 0.964286
Total energy: -331.359768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.359768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.604198 (E_RNA)
where:
Base-Base interactions energy: -226.667
where: short stacking energy: -98.988
Base-Backbone interact. energy: -0.410
local terms energy: -104.526957
where:
bonds (distance) C4'-P energy: -20.056
bonds (distance) P-C4' energy: -21.234
flat angles C4'-P-C4' energy: -19.656
flat angles P-C4'-P energy: -17.107
tors. eta vs tors. theta energy: -26.474
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: 5
=====================================
Write number: 383
Temperature: 1.028571
Total energy: -299.135082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.135082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.372310 (E_RNA)
where:
Base-Base interactions energy: -210.585
where: short stacking energy: -88.058
Base-Backbone interact. energy: -1.370
local terms energy: -87.416890
where:
bonds (distance) C4'-P energy: -21.877
bonds (distance) P-C4' energy: -19.904
flat angles C4'-P-C4' energy: -18.161
flat angles P-C4'-P energy: -12.809
tors. eta vs tors. theta energy: -14.666
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: 383
Temperature: 1.092857
Total energy: -325.474870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.474870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.627546 (E_RNA)
where:
Base-Base interactions energy: -240.135
where: short stacking energy: -94.049
Base-Backbone interact. energy: -1.013
local terms energy: -84.478813
where:
bonds (distance) C4'-P energy: -18.897
bonds (distance) P-C4' energy: -15.342
flat angles C4'-P-C4' energy: -15.377
flat angles P-C4'-P energy: -11.817
tors. eta vs tors. theta energy: -23.046
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: 8
=====================================
Write number: 383
Temperature: 1.157143
Total energy: -306.512304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.512304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.783434 (E_RNA)
where:
Base-Base interactions energy: -219.020
where: short stacking energy: -83.394
Base-Backbone interact. energy: 0.154
local terms energy: -87.917018
where:
bonds (distance) C4'-P energy: -21.790
bonds (distance) P-C4' energy: -20.009
flat angles C4'-P-C4' energy: -17.280
flat angles P-C4'-P energy: -8.576
tors. eta vs tors. theta energy: -20.262
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: 3
=====================================
Write number: 383
Temperature: 1.221429
Total energy: -283.721463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.721463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.721463 (E_RNA)
where:
Base-Base interactions energy: -203.335
where: short stacking energy: -71.582
Base-Backbone interact. energy: 0.037
local terms energy: -80.423771
where:
bonds (distance) C4'-P energy: -15.733
bonds (distance) P-C4' energy: -17.386
flat angles C4'-P-C4' energy: -16.301
flat angles P-C4'-P energy: -13.383
tors. eta vs tors. theta energy: -17.620
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: 6
=====================================
Write number: 383
Temperature: 1.285714
Total energy: -243.146528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.146528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.443357 (E_RNA)
where:
Base-Base interactions energy: -180.091
where: short stacking energy: -76.152
Base-Backbone interact. energy: 1.545
local terms energy: -64.898263
where:
bonds (distance) C4'-P energy: -11.958
bonds (distance) P-C4' energy: -14.172
flat angles C4'-P-C4' energy: -14.119
flat angles P-C4'-P energy: -9.435
tors. eta vs tors. theta energy: -15.215
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: 8, replica: 2
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -262.162620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.162620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.165600 (E_RNA)
where:
Base-Base interactions energy: -186.947
where: short stacking energy: -67.556
Base-Backbone interact. energy: -1.184
local terms energy: -74.034890
where:
bonds (distance) C4'-P energy: -10.735
bonds (distance) P-C4' energy: -14.587
flat angles C4'-P-C4' energy: -14.887
flat angles P-C4'-P energy: -15.415
tors. eta vs tors. theta energy: -18.411
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: 1, replica: 4
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -337.364575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.364575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.444713 (E_RNA)
where:
Base-Base interactions energy: -232.876
where: short stacking energy: -91.606
Base-Backbone interact. energy: -0.264
local terms energy: -104.304714
where:
bonds (distance) C4'-P energy: -19.363
bonds (distance) P-C4' energy: -21.965
flat angles C4'-P-C4' energy: -21.749
flat angles P-C4'-P energy: -16.023
tors. eta vs tors. theta energy: -25.205
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: 1
=====================================
Write number: 384
Temperature: 0.964286
Total energy: -326.675650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.675650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.763789 (E_RNA)
where:
Base-Base interactions energy: -239.155
where: short stacking energy: -99.098
Base-Backbone interact. energy: 1.550
local terms energy: -89.158845
where:
bonds (distance) C4'-P energy: -14.843
bonds (distance) P-C4' energy: -20.818
flat angles C4'-P-C4' energy: -16.417
flat angles P-C4'-P energy: -12.924
tors. eta vs tors. theta energy: -24.157
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 384
Temperature: 1.028571
Total energy: -324.236462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.236462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.244214 (E_RNA)
where:
Base-Base interactions energy: -238.844
where: short stacking energy: -93.523
Base-Backbone interact. energy: -0.517
local terms energy: -84.883484
where:
bonds (distance) C4'-P energy: -19.068
bonds (distance) P-C4' energy: -15.235
flat angles C4'-P-C4' energy: -15.771
flat angles P-C4'-P energy: -13.039
tors. eta vs tors. theta energy: -21.770
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 384
Temperature: 1.092857
Total energy: -298.891071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.891071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.985539 (E_RNA)
where:
Base-Base interactions energy: -206.464
where: short stacking energy: -82.400
Base-Backbone interact. energy: -0.859
local terms energy: -91.663340
where:
bonds (distance) C4'-P energy: -20.001
bonds (distance) P-C4' energy: -18.221
flat angles C4'-P-C4' energy: -17.063
flat angles P-C4'-P energy: -13.236
tors. eta vs tors. theta energy: -23.142
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: 8
=====================================
Write number: 384
Temperature: 1.157143
Total energy: -290.141937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.141937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.198769 (E_RNA)
where:
Base-Base interactions energy: -217.790
where: short stacking energy: -75.942
Base-Backbone interact. energy: -0.549
local terms energy: -71.859834
where:
bonds (distance) C4'-P energy: -13.989
bonds (distance) P-C4' energy: -16.587
flat angles C4'-P-C4' energy: -14.430
flat angles P-C4'-P energy: -8.974
tors. eta vs tors. theta energy: -17.880
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 384
Temperature: 1.221429
Total energy: -279.606363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.606363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.887718 (E_RNA)
where:
Base-Base interactions energy: -208.787
where: short stacking energy: -84.730
Base-Backbone interact. energy: -0.369
local terms energy: -70.731766
where:
bonds (distance) C4'-P energy: -13.912
bonds (distance) P-C4' energy: -13.370
flat angles C4'-P-C4' energy: -12.588
flat angles P-C4'-P energy: -10.813
tors. eta vs tors. theta energy: -20.049
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: 7, replica: 2
=====================================
Write number: 384
Temperature: 1.285714
Total energy: -278.028867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.028867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.210257 (E_RNA)
where:
Base-Base interactions energy: -194.281
where: short stacking energy: -73.598
Base-Backbone interact. energy: -0.341
local terms energy: -83.587449
where:
bonds (distance) C4'-P energy: -15.798
bonds (distance) P-C4' energy: -15.669
flat angles C4'-P-C4' energy: -17.695
flat angles P-C4'-P energy: -12.392
tors. eta vs tors. theta energy: -22.034
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -242.709930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.709930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.051332 (E_RNA)
where:
Base-Base interactions energy: -169.575
where: short stacking energy: -71.112
Base-Backbone interact. energy: -0.592
local terms energy: -72.884355
where:
bonds (distance) C4'-P energy: -11.237
bonds (distance) P-C4' energy: -12.133
flat angles C4'-P-C4' energy: -18.382
flat angles P-C4'-P energy: -12.421
tors. eta vs tors. theta energy: -18.711
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: 1, replica: 4
=====================================
Write number: 385
Temperature: 0.900000
Total energy: -330.742569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.742569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.835165 (E_RNA)
where:
Base-Base interactions energy: -234.676
where: short stacking energy: -101.274
Base-Backbone interact. energy: -0.481
local terms energy: -95.678491
where:
bonds (distance) C4'-P energy: -15.778
bonds (distance) P-C4' energy: -19.260
flat angles C4'-P-C4' energy: -20.443
flat angles P-C4'-P energy: -12.504
tors. eta vs tors. theta energy: -27.694
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: 1
=====================================
Write number: 385
Temperature: 0.964286
Total energy: -320.817858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.817858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.817858 (E_RNA)
where:
Base-Base interactions energy: -220.950
where: short stacking energy: -85.629
Base-Backbone interact. energy: -0.896
local terms energy: -98.971667
where:
bonds (distance) C4'-P energy: -18.971
bonds (distance) P-C4' energy: -21.862
flat angles C4'-P-C4' energy: -18.639
flat angles P-C4'-P energy: -16.577
tors. eta vs tors. theta energy: -22.922
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: 385
Temperature: 1.028571
Total energy: -323.911376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.911376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.955917 (E_RNA)
where:
Base-Base interactions energy: -225.680
where: short stacking energy: -92.599
Base-Backbone interact. energy: -0.473
local terms energy: -97.802929
where:
bonds (distance) C4'-P energy: -19.029
bonds (distance) P-C4' energy: -18.761
flat angles C4'-P-C4' energy: -21.237
flat angles P-C4'-P energy: -16.420
tors. eta vs tors. theta energy: -22.356
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: 8
=====================================
Write number: 385
Temperature: 1.092857
Total energy: -301.279183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.279183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.357244 (E_RNA)
where:
Base-Base interactions energy: -214.960
where: short stacking energy: -80.607
Base-Backbone interact. energy: -0.961
local terms energy: -85.435767
where:
bonds (distance) C4'-P energy: -19.047
bonds (distance) P-C4' energy: -13.933
flat angles C4'-P-C4' energy: -20.403
flat angles P-C4'-P energy: -12.691
tors. eta vs tors. theta energy: -19.361
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: 5
=====================================
Write number: 385
Temperature: 1.157143
Total energy: -295.145619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.145619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.160827 (E_RNA)
where:
Base-Base interactions energy: -205.113
where: short stacking energy: -77.058
Base-Backbone interact. energy: -0.302
local terms energy: -89.745828
where:
bonds (distance) C4'-P energy: -17.014
bonds (distance) P-C4' energy: -16.086
flat angles C4'-P-C4' energy: -23.852
flat angles P-C4'-P energy: -10.982
tors. eta vs tors. theta energy: -21.812
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: 3
=====================================
Write number: 385
Temperature: 1.221429
Total energy: -275.642194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.642194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.765490 (E_RNA)
where:
Base-Base interactions energy: -197.729
where: short stacking energy: -72.885
Base-Backbone interact. energy: -0.658
local terms energy: -77.378960
where:
bonds (distance) C4'-P energy: -17.914
bonds (distance) P-C4' energy: -14.987
flat angles C4'-P-C4' energy: -9.483
flat angles P-C4'-P energy: -11.565
tors. eta vs tors. theta energy: -23.430
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: 7, replica: 2
=====================================
Write number: 385
Temperature: 1.285714
Total energy: -281.805321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.805321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.988653 (E_RNA)
where:
Base-Base interactions energy: -210.483
where: short stacking energy: -77.905
Base-Backbone interact. energy: -0.982
local terms energy: -70.523669
where:
bonds (distance) C4'-P energy: -14.321
bonds (distance) P-C4' energy: -13.843
flat angles C4'-P-C4' energy: -12.109
flat angles P-C4'-P energy: -11.757
tors. eta vs tors. theta energy: -18.494
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 385
Temperature: 1.350000
Total energy: -236.267090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.267090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.709137 (E_RNA)
where:
Base-Base interactions energy: -160.529
where: short stacking energy: -67.530
Base-Backbone interact. energy: -0.079
local terms energy: -76.101264
where:
bonds (distance) C4'-P energy: -15.668
bonds (distance) P-C4' energy: -17.174
flat angles C4'-P-C4' energy: -17.955
flat angles P-C4'-P energy: -11.127
tors. eta vs tors. theta energy: -14.177
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: 1, replica: 4
=====================================
Write number: 386
Temperature: 0.900000
Total energy: -328.008620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.008620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.334473 (E_RNA)
where:
Base-Base interactions energy: -230.138
where: short stacking energy: -95.379
Base-Backbone interact. energy: -0.578
local terms energy: -97.617676
where:
bonds (distance) C4'-P energy: -16.362
bonds (distance) P-C4' energy: -18.865
flat angles C4'-P-C4' energy: -22.934
flat angles P-C4'-P energy: -16.810
tors. eta vs tors. theta energy: -22.647
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: 2, replica: 1
=====================================
Write number: 386
Temperature: 0.964286
Total energy: -330.880881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.880881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.922686 (E_RNA)
where:
Base-Base interactions energy: -236.895
where: short stacking energy: -86.440
Base-Backbone interact. energy: 0.658
local terms energy: -94.686291
where:
bonds (distance) C4'-P energy: -20.464
bonds (distance) P-C4' energy: -16.202
flat angles C4'-P-C4' energy: -23.399
flat angles P-C4'-P energy: -14.338
tors. eta vs tors. theta energy: -20.285
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: 8
=====================================
Write number: 386
Temperature: 1.028571
Total energy: -312.176016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.176016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.333630 (E_RNA)
where:
Base-Base interactions energy: -229.147
where: short stacking energy: -86.914
Base-Backbone interact. energy: -0.308
local terms energy: -82.878312
where:
bonds (distance) C4'-P energy: -18.860
bonds (distance) P-C4' energy: -17.644
flat angles C4'-P-C4' energy: -17.979
flat angles P-C4'-P energy: -8.423
tors. eta vs tors. theta energy: -19.973
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: 7
=====================================
Write number: 386
Temperature: 1.092857
Total energy: -308.864583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.864583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.021596 (E_RNA)
where:
Base-Base interactions energy: -220.826
where: short stacking energy: -79.147
Base-Backbone interact. energy: 0.236
local terms energy: -88.431773
where:
bonds (distance) C4'-P energy: -16.503
bonds (distance) P-C4' energy: -19.329
flat angles C4'-P-C4' energy: -20.867
flat angles P-C4'-P energy: -14.048
tors. eta vs tors. theta energy: -17.685
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: 3
=====================================
Write number: 386
Temperature: 1.157143
Total energy: -287.276220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.276220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.372711 (E_RNA)
where:
Base-Base interactions energy: -204.012
where: short stacking energy: -77.121
Base-Backbone interact. energy: -0.572
local terms energy: -82.788993
where:
bonds (distance) C4'-P energy: -12.599
bonds (distance) P-C4' energy: -18.632
flat angles C4'-P-C4' energy: -22.609
flat angles P-C4'-P energy: -10.440
tors. eta vs tors. theta energy: -18.509
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: 386
Temperature: 1.221429
Total energy: -291.141946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.141946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.260827 (E_RNA)
where:
Base-Base interactions energy: -208.075
where: short stacking energy: -79.669
Base-Backbone interact. energy: -0.441
local terms energy: -82.745342
where:
bonds (distance) C4'-P energy: -18.643
bonds (distance) P-C4' energy: -21.166
flat angles C4'-P-C4' energy: -13.099
flat angles P-C4'-P energy: -12.891
tors. eta vs tors. theta energy: -16.947
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: 386
Temperature: 1.285714
Total energy: -278.144716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.144716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.380275 (E_RNA)
where:
Base-Base interactions energy: -197.506
where: short stacking energy: -71.545
Base-Backbone interact. energy: -0.755
local terms energy: -80.119274
where:
bonds (distance) C4'-P energy: -9.784
bonds (distance) P-C4' energy: -17.905
flat angles C4'-P-C4' energy: -19.273
flat angles P-C4'-P energy: -12.165
tors. eta vs tors. theta energy: -20.993
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: 386
Temperature: 1.350000
Total energy: -234.381956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.381956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.502312 (E_RNA)
where:
Base-Base interactions energy: -167.279
where: short stacking energy: -65.618
Base-Backbone interact. energy: 0.059
local terms energy: -67.282312
where:
bonds (distance) C4'-P energy: -10.333
bonds (distance) P-C4' energy: -14.094
flat angles C4'-P-C4' energy: -16.851
flat angles P-C4'-P energy: -11.175
tors. eta vs tors. theta energy: -14.829
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: 1, replica: 4
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -336.729532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.729532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.829386 (E_RNA)
where:
Base-Base interactions energy: -240.018
where: short stacking energy: -96.320
Base-Backbone interact. energy: -0.544
local terms energy: -96.266811
where:
bonds (distance) C4'-P energy: -19.207
bonds (distance) P-C4' energy: -17.078
flat angles C4'-P-C4' energy: -20.049
flat angles P-C4'-P energy: -15.299
tors. eta vs tors. theta energy: -24.634
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: 387
Temperature: 0.964286
Total energy: -322.570135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.570135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.617093 (E_RNA)
where:
Base-Base interactions energy: -241.238
where: short stacking energy: -94.759
Base-Backbone interact. energy: -1.420
local terms energy: -79.958587
where:
bonds (distance) C4'-P energy: -15.484
bonds (distance) P-C4' energy: -17.606
flat angles C4'-P-C4' energy: -13.587
flat angles P-C4'-P energy: -11.105
tors. eta vs tors. theta energy: -22.177
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: 1
=====================================
Write number: 387
Temperature: 1.028571
Total energy: -316.715149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.715149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.726636 (E_RNA)
where:
Base-Base interactions energy: -228.672
where: short stacking energy: -93.765
Base-Backbone interact. energy: -0.656
local terms energy: -87.398641
where:
bonds (distance) C4'-P energy: -17.057
bonds (distance) P-C4' energy: -18.980
flat angles C4'-P-C4' energy: -17.040
flat angles P-C4'-P energy: -8.981
tors. eta vs tors. theta energy: -25.339
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: 7
=====================================
Write number: 387
Temperature: 1.092857
Total energy: -314.093776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.093776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.115952 (E_RNA)
where:
Base-Base interactions energy: -237.552
where: short stacking energy: -95.317
Base-Backbone interact. energy: -0.452
local terms energy: -76.111356
where:
bonds (distance) C4'-P energy: -5.088
bonds (distance) P-C4' energy: -20.225
flat angles C4'-P-C4' energy: -15.446
flat angles P-C4'-P energy: -12.947
tors. eta vs tors. theta energy: -22.405
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 387
Temperature: 1.157143
Total energy: -291.743182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.743182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.757439 (E_RNA)
where:
Base-Base interactions energy: -207.235
where: short stacking energy: -83.687
Base-Backbone interact. energy: -0.413
local terms energy: -84.109332
where:
bonds (distance) C4'-P energy: -11.141
bonds (distance) P-C4' energy: -19.956
flat angles C4'-P-C4' energy: -21.371
flat angles P-C4'-P energy: -12.505
tors. eta vs tors. theta energy: -19.136
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 387
Temperature: 1.221429
Total energy: -286.696737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.696737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.049299 (E_RNA)
where:
Base-Base interactions energy: -203.729
where: short stacking energy: -84.048
Base-Backbone interact. energy: -0.758
local terms energy: -82.562418
where:
bonds (distance) C4'-P energy: -13.026
bonds (distance) P-C4' energy: -20.810
flat angles C4'-P-C4' energy: -18.317
flat angles P-C4'-P energy: -11.385
tors. eta vs tors. theta energy: -19.024
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 387
Temperature: 1.285714
Total energy: -282.617984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.617984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.707193 (E_RNA)
where:
Base-Base interactions energy: -201.574
where: short stacking energy: -69.415
Base-Backbone interact. energy: 0.626
local terms energy: -81.758407
where:
bonds (distance) C4'-P energy: -17.129
bonds (distance) P-C4' energy: -18.938
flat angles C4'-P-C4' energy: -21.493
flat angles P-C4'-P energy: -5.957
tors. eta vs tors. theta energy: -18.242
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: 387
Temperature: 1.350000
Total energy: -244.204463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.204463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.389631 (E_RNA)
where:
Base-Base interactions energy: -171.393
where: short stacking energy: -70.465
Base-Backbone interact. energy: -0.249
local terms energy: -72.747757
where:
bonds (distance) C4'-P energy: -19.939
bonds (distance) P-C4' energy: -11.482
flat angles C4'-P-C4' energy: -16.839
flat angles P-C4'-P energy: -10.991
tors. eta vs tors. theta energy: -13.497
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: 1, replica: 4
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -335.940703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.940703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.947372 (E_RNA)
where:
Base-Base interactions energy: -238.674
where: short stacking energy: -103.382
Base-Backbone interact. energy: -0.514
local terms energy: -96.759485
where:
bonds (distance) C4'-P energy: -17.679
bonds (distance) P-C4' energy: -16.192
flat angles C4'-P-C4' energy: -22.073
flat angles P-C4'-P energy: -13.706
tors. eta vs tors. theta energy: -27.109
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: 388
Temperature: 0.964286
Total energy: -327.219038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.219038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.046477 (E_RNA)
where:
Base-Base interactions energy: -229.962
where: short stacking energy: -86.351
Base-Backbone interact. energy: -0.503
local terms energy: -97.582058
where:
bonds (distance) C4'-P energy: -23.876
bonds (distance) P-C4' energy: -21.374
flat angles C4'-P-C4' energy: -21.116
flat angles P-C4'-P energy: -9.338
tors. eta vs tors. theta energy: -21.877
Dist. restrs. and SS energy: 0.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 388
Temperature: 1.028571
Total energy: -314.806756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.806756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.847654 (E_RNA)
where:
Base-Base interactions energy: -227.843
where: short stacking energy: -83.647
Base-Backbone interact. energy: 0.107
local terms energy: -87.111698
where:
bonds (distance) C4'-P energy: -17.405
bonds (distance) P-C4' energy: -18.051
flat angles C4'-P-C4' energy: -19.258
flat angles P-C4'-P energy: -10.740
tors. eta vs tors. theta energy: -21.657
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: 1
=====================================
Write number: 388
Temperature: 1.092857
Total energy: -323.795904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.795904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.880967 (E_RNA)
where:
Base-Base interactions energy: -221.522
where: short stacking energy: -89.164
Base-Backbone interact. energy: -0.859
local terms energy: -101.500003
where:
bonds (distance) C4'-P energy: -20.448
bonds (distance) P-C4' energy: -20.504
flat angles C4'-P-C4' energy: -21.607
flat angles P-C4'-P energy: -12.974
tors. eta vs tors. theta energy: -25.966
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: 388
Temperature: 1.157143
Total energy: -298.632219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.632219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.678298 (E_RNA)
where:
Base-Base interactions energy: -209.224
where: short stacking energy: -79.013
Base-Backbone interact. energy: -1.257
local terms energy: -88.197536
where:
bonds (distance) C4'-P energy: -15.725
bonds (distance) P-C4' energy: -18.382
flat angles C4'-P-C4' energy: -17.171
flat angles P-C4'-P energy: -14.120
tors. eta vs tors. theta energy: -22.800
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: 3
=====================================
Write number: 388
Temperature: 1.221429
Total energy: -288.597011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.597011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.818048 (E_RNA)
where:
Base-Base interactions energy: -224.018
where: short stacking energy: -78.910
Base-Backbone interact. energy: -0.241
local terms energy: -64.559209
where:
bonds (distance) C4'-P energy: -10.525
bonds (distance) P-C4' energy: -10.686
flat angles C4'-P-C4' energy: -14.083
flat angles P-C4'-P energy: -12.695
tors. eta vs tors. theta energy: -16.570
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 388
Temperature: 1.285714
Total energy: -251.661454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.661454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.942311 (E_RNA)
where:
Base-Base interactions energy: -175.768
where: short stacking energy: -74.304
Base-Backbone interact. energy: 1.710
local terms energy: -77.884302
where:
bonds (distance) C4'-P energy: -16.260
bonds (distance) P-C4' energy: -12.084
flat angles C4'-P-C4' energy: -18.525
flat angles P-C4'-P energy: -14.517
tors. eta vs tors. theta energy: -16.497
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: 388
Temperature: 1.350000
Total energy: -283.208687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.208687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.666417 (E_RNA)
where:
Base-Base interactions energy: -207.451
where: short stacking energy: -76.476
Base-Backbone interact. energy: -0.429
local terms energy: -75.786802
where:
bonds (distance) C4'-P energy: -6.013
bonds (distance) P-C4' energy: -19.330
flat angles C4'-P-C4' energy: -16.961
flat angles P-C4'-P energy: -13.246
tors. eta vs tors. theta energy: -20.237
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: 1, replica: 4
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -339.531545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.531545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.531545 (E_RNA)
where:
Base-Base interactions energy: -236.812
where: short stacking energy: -94.292
Base-Backbone interact. energy: -0.038
local terms energy: -102.681294
where:
bonds (distance) C4'-P energy: -18.988
bonds (distance) P-C4' energy: -18.072
flat angles C4'-P-C4' energy: -22.010
flat angles P-C4'-P energy: -17.341
tors. eta vs tors. theta energy: -26.271
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: 389
Temperature: 0.964286
Total energy: -320.954355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.954355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.987070 (E_RNA)
where:
Base-Base interactions energy: -234.912
where: short stacking energy: -90.992
Base-Backbone interact. energy: 0.387
local terms energy: -86.462788
where:
bonds (distance) C4'-P energy: -17.168
bonds (distance) P-C4' energy: -15.216
flat angles C4'-P-C4' energy: -18.771
flat angles P-C4'-P energy: -12.259
tors. eta vs tors. theta energy: -23.049
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 389
Temperature: 1.028571
Total energy: -319.031968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.031968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.197164 (E_RNA)
where:
Base-Base interactions energy: -235.866
where: short stacking energy: -96.246
Base-Backbone interact. energy: -0.448
local terms energy: -82.883579
where:
bonds (distance) C4'-P energy: -18.075
bonds (distance) P-C4' energy: -10.015
flat angles C4'-P-C4' energy: -19.487
flat angles P-C4'-P energy: -9.158
tors. eta vs tors. theta energy: -26.148
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: 389
Temperature: 1.092857
Total energy: -307.291194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.291194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.369441 (E_RNA)
where:
Base-Base interactions energy: -224.716
where: short stacking energy: -77.283
Base-Backbone interact. energy: -0.263
local terms energy: -82.390155
where:
bonds (distance) C4'-P energy: -17.755
bonds (distance) P-C4' energy: -12.795
flat angles C4'-P-C4' energy: -19.826
flat angles P-C4'-P energy: -13.349
tors. eta vs tors. theta energy: -18.665
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: 1
=====================================
Write number: 389
Temperature: 1.157143
Total energy: -304.497131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.497131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.621674 (E_RNA)
where:
Base-Base interactions energy: -214.894
where: short stacking energy: -80.333
Base-Backbone interact. energy: -1.245
local terms energy: -88.482895
where:
bonds (distance) C4'-P energy: -12.414
bonds (distance) P-C4' energy: -18.669
flat angles C4'-P-C4' energy: -19.824
flat angles P-C4'-P energy: -11.999
tors. eta vs tors. theta energy: -25.577
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: 3
=====================================
Write number: 389
Temperature: 1.221429
Total energy: -276.420555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.420555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.504718 (E_RNA)
where:
Base-Base interactions energy: -198.485
where: short stacking energy: -75.868
Base-Backbone interact. energy: -0.473
local terms energy: -77.547082
where:
bonds (distance) C4'-P energy: -19.520
bonds (distance) P-C4' energy: -18.945
flat angles C4'-P-C4' energy: -15.847
flat angles P-C4'-P energy: -6.160
tors. eta vs tors. theta energy: -17.076
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: 6
=====================================
Write number: 389
Temperature: 1.285714
Total energy: -254.708417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.708417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.168727 (E_RNA)
where:
Base-Base interactions energy: -176.591
where: short stacking energy: -72.921
Base-Backbone interact. energy: 1.626
local terms energy: -80.203573
where:
bonds (distance) C4'-P energy: -15.800
bonds (distance) P-C4' energy: -20.576
flat angles C4'-P-C4' energy: -18.546
flat angles P-C4'-P energy: -7.525
tors. eta vs tors. theta energy: -17.757
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: 8, replica: 5
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -267.885318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.885318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.212403 (E_RNA)
where:
Base-Base interactions energy: -197.061
where: short stacking energy: -80.200
Base-Backbone interact. energy: -0.348
local terms energy: -70.803558
where:
bonds (distance) C4'-P energy: -11.560
bonds (distance) P-C4' energy: -16.095
flat angles C4'-P-C4' energy: -14.072
flat angles P-C4'-P energy: -14.438
tors. eta vs tors. theta energy: -14.639
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: 1, replica: 4
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -336.797981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.797981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.853932 (E_RNA)
where:
Base-Base interactions energy: -239.929
where: short stacking energy: -95.136
Base-Backbone interact. energy: -1.216
local terms energy: -95.708959
where:
bonds (distance) C4'-P energy: -17.890
bonds (distance) P-C4' energy: -19.382
flat angles C4'-P-C4' energy: -21.147
flat angles P-C4'-P energy: -12.831
tors. eta vs tors. theta energy: -24.460
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: 7
=====================================
Write number: 390
Temperature: 0.964286
Total energy: -334.240080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.240080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.292988 (E_RNA)
where:
Base-Base interactions energy: -238.655
where: short stacking energy: -96.192
Base-Backbone interact. energy: 1.677
local terms energy: -97.314278
where:
bonds (distance) C4'-P energy: -18.323
bonds (distance) P-C4' energy: -15.369
flat angles C4'-P-C4' energy: -22.815
flat angles P-C4'-P energy: -17.189
tors. eta vs tors. theta energy: -23.619
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: 2
=====================================
Write number: 390
Temperature: 1.028571
Total energy: -325.426367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.426367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.608658 (E_RNA)
where:
Base-Base interactions energy: -233.685
where: short stacking energy: -94.389
Base-Backbone interact. energy: -0.377
local terms energy: -91.546792
where:
bonds (distance) C4'-P energy: -16.756
bonds (distance) P-C4' energy: -20.038
flat angles C4'-P-C4' energy: -22.295
flat angles P-C4'-P energy: -10.279
tors. eta vs tors. theta energy: -22.177
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 390
Temperature: 1.092857
Total energy: -308.515107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.515107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.685828 (E_RNA)
where:
Base-Base interactions energy: -229.107
where: short stacking energy: -82.345
Base-Backbone interact. energy: -0.320
local terms energy: -79.259120
where:
bonds (distance) C4'-P energy: -12.170
bonds (distance) P-C4' energy: -22.796
flat angles C4'-P-C4' energy: -14.619
flat angles P-C4'-P energy: -9.240
tors. eta vs tors. theta energy: -20.434
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 390
Temperature: 1.157143
Total energy: -298.866350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.866350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.084308 (E_RNA)
where:
Base-Base interactions energy: -219.250
where: short stacking energy: -85.203
Base-Backbone interact. energy: -0.559
local terms energy: -79.275540
where:
bonds (distance) C4'-P energy: -16.129
bonds (distance) P-C4' energy: -14.945
flat angles C4'-P-C4' energy: -17.398
flat angles P-C4'-P energy: -10.217
tors. eta vs tors. theta energy: -20.586
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: 390
Temperature: 1.221429
Total energy: -285.255701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.255701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.366965 (E_RNA)
where:
Base-Base interactions energy: -204.353
where: short stacking energy: -81.084
Base-Backbone interact. energy: -2.725
local terms energy: -78.288678
where:
bonds (distance) C4'-P energy: -15.166
bonds (distance) P-C4' energy: -22.362
flat angles C4'-P-C4' energy: -13.315
flat angles P-C4'-P energy: -4.749
tors. eta vs tors. theta energy: -22.696
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: 5
=====================================
Write number: 390
Temperature: 1.285714
Total energy: -262.304730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.304730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.505436 (E_RNA)
where:
Base-Base interactions energy: -195.750
where: short stacking energy: -69.154
Base-Backbone interact. energy: 0.726
local terms energy: -67.481057
where:
bonds (distance) C4'-P energy: -14.828
bonds (distance) P-C4' energy: -12.632
flat angles C4'-P-C4' energy: -17.491
flat angles P-C4'-P energy: -10.596
tors. eta vs tors. theta energy: -11.934
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: 8, replica: 6
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -240.840534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.840534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.907649 (E_RNA)
where:
Base-Base interactions energy: -176.823
where: short stacking energy: -66.358
Base-Backbone interact. energy: -0.487
local terms energy: -63.597491
where:
bonds (distance) C4'-P energy: -12.905
bonds (distance) P-C4' energy: -17.563
flat angles C4'-P-C4' energy: -15.454
flat angles P-C4'-P energy: -1.527
tors. eta vs tors. theta energy: -16.148
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: 1, replica: 4
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -343.259813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.259813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.276672 (E_RNA)
where:
Base-Base interactions energy: -243.049
where: short stacking energy: -100.178
Base-Backbone interact. energy: -1.375
local terms energy: -98.852302
where:
bonds (distance) C4'-P energy: -18.708
bonds (distance) P-C4' energy: -20.079
flat angles C4'-P-C4' energy: -19.402
flat angles P-C4'-P energy: -15.059
tors. eta vs tors. theta energy: -25.604
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: 2
=====================================
Write number: 391
Temperature: 0.964286
Total energy: -327.694894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.694894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.765616 (E_RNA)
where:
Base-Base interactions energy: -237.566
where: short stacking energy: -98.016
Base-Backbone interact. energy: -0.354
local terms energy: -89.844722
where:
bonds (distance) C4'-P energy: -19.186
bonds (distance) P-C4' energy: -15.672
flat angles C4'-P-C4' energy: -19.418
flat angles P-C4'-P energy: -12.846
tors. eta vs tors. theta energy: -22.724
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: 7
=====================================
Write number: 391
Temperature: 1.028571
Total energy: -318.253691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.253691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.298247 (E_RNA)
where:
Base-Base interactions energy: -226.270
where: short stacking energy: -83.298
Base-Backbone interact. energy: -0.388
local terms energy: -91.639922
where:
bonds (distance) C4'-P energy: -19.547
bonds (distance) P-C4' energy: -19.735
flat angles C4'-P-C4' energy: -15.136
flat angles P-C4'-P energy: -13.049
tors. eta vs tors. theta energy: -24.174
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: 8
=====================================
Write number: 391
Temperature: 1.092857
Total energy: -321.390906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.390906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.437558 (E_RNA)
where:
Base-Base interactions energy: -241.673
where: short stacking energy: -95.866
Base-Backbone interact. energy: -0.345
local terms energy: -79.419057
where:
bonds (distance) C4'-P energy: -4.407
bonds (distance) P-C4' energy: -19.686
flat angles C4'-P-C4' energy: -18.039
flat angles P-C4'-P energy: -13.803
tors. eta vs tors. theta energy: -23.484
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: 1
=====================================
Write number: 391
Temperature: 1.157143
Total energy: -294.566000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.566000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.630050 (E_RNA)
where:
Base-Base interactions energy: -204.250
where: short stacking energy: -76.921
Base-Backbone interact. energy: -0.746
local terms energy: -89.633940
where:
bonds (distance) C4'-P energy: -19.943
bonds (distance) P-C4' energy: -15.609
flat angles C4'-P-C4' energy: -20.622
flat angles P-C4'-P energy: -10.682
tors. eta vs tors. theta energy: -22.778
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 391
Temperature: 1.221429
Total energy: -287.441866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.441866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.452239 (E_RNA)
where:
Base-Base interactions energy: -200.625
where: short stacking energy: -68.846
Base-Backbone interact. energy: 0.324
local terms energy: -87.151297
where:
bonds (distance) C4'-P energy: -20.137
bonds (distance) P-C4' energy: -13.223
flat angles C4'-P-C4' energy: -22.217
flat angles P-C4'-P energy: -13.271
tors. eta vs tors. theta energy: -18.303
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: 7, replica: 3
=====================================
Write number: 391
Temperature: 1.285714
Total energy: -277.882900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.882900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.371477 (E_RNA)
where:
Base-Base interactions energy: -197.980
where: short stacking energy: -78.925
Base-Backbone interact. energy: -0.447
local terms energy: -79.944381
where:
bonds (distance) C4'-P energy: -19.186
bonds (distance) P-C4' energy: -14.330
flat angles C4'-P-C4' energy: -19.739
flat angles P-C4'-P energy: -7.623
tors. eta vs tors. theta energy: -19.067
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: 8, replica: 6
=====================================
Write number: 391
Temperature: 1.350000
Total energy: -241.577156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.577156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.753303 (E_RNA)
where:
Base-Base interactions energy: -169.783
where: short stacking energy: -63.614
Base-Backbone interact. energy: -0.041
local terms energy: -71.929580
where:
bonds (distance) C4'-P energy: -17.227
bonds (distance) P-C4' energy: -19.026
flat angles C4'-P-C4' energy: -15.980
flat angles P-C4'-P energy: -8.663
tors. eta vs tors. theta energy: -11.033
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: 4
=====================================
Write number: 392
Temperature: 0.900000
Total energy: -331.398188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.398188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.415010 (E_RNA)
where:
Base-Base interactions energy: -241.523
where: short stacking energy: -97.994
Base-Backbone interact. energy: -0.568
local terms energy: -89.323452
where:
bonds (distance) C4'-P energy: -11.402
bonds (distance) P-C4' energy: -18.943
flat angles C4'-P-C4' energy: -16.659
flat angles P-C4'-P energy: -16.620
tors. eta vs tors. theta energy: -25.700
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: 2
=====================================
Write number: 392
Temperature: 0.964286
Total energy: -319.538597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.538597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.763021 (E_RNA)
where:
Base-Base interactions energy: -231.595
where: short stacking energy: -84.694
Base-Backbone interact. energy: 1.827
local terms energy: -89.994127
where:
bonds (distance) C4'-P energy: -15.441
bonds (distance) P-C4' energy: -19.735
flat angles C4'-P-C4' energy: -21.475
flat angles P-C4'-P energy: -10.530
tors. eta vs tors. theta energy: -22.812
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: 392
Temperature: 1.028571
Total energy: -309.694346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.694346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.875980 (E_RNA)
where:
Base-Base interactions energy: -228.427
where: short stacking energy: -90.089
Base-Backbone interact. energy: 0.914
local terms energy: -82.363285
where:
bonds (distance) C4'-P energy: -19.595
bonds (distance) P-C4' energy: -18.092
flat angles C4'-P-C4' energy: -17.150
flat angles P-C4'-P energy: -8.782
tors. eta vs tors. theta energy: -18.744
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 392
Temperature: 1.092857
Total energy: -320.171507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.171507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.225965 (E_RNA)
where:
Base-Base interactions energy: -231.849
where: short stacking energy: -81.022
Base-Backbone interact. energy: -0.759
local terms energy: -87.618315
where:
bonds (distance) C4'-P energy: -12.379
bonds (distance) P-C4' energy: -20.320
flat angles C4'-P-C4' energy: -18.030
flat angles P-C4'-P energy: -14.085
tors. eta vs tors. theta energy: -22.804
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 392
Temperature: 1.157143
Total energy: -290.501600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.501600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.748266 (E_RNA)
where:
Base-Base interactions energy: -211.781
where: short stacking energy: -78.604
Base-Backbone interact. energy: 0.428
local terms energy: -79.395260
where:
bonds (distance) C4'-P energy: -15.261
bonds (distance) P-C4' energy: -12.629
flat angles C4'-P-C4' energy: -15.017
flat angles P-C4'-P energy: -16.244
tors. eta vs tors. theta energy: -20.245
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: 6, replica: 5
=====================================
Write number: 392
Temperature: 1.221429
Total energy: -287.407924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.407924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.596524 (E_RNA)
where:
Base-Base interactions energy: -209.497
where: short stacking energy: -71.068
Base-Backbone interact. energy: -1.202
local terms energy: -76.896614
where:
bonds (distance) C4'-P energy: -12.512
bonds (distance) P-C4' energy: -18.897
flat angles C4'-P-C4' energy: -20.223
flat angles P-C4'-P energy: -7.553
tors. eta vs tors. theta energy: -17.711
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: 6
=====================================
Write number: 392
Temperature: 1.285714
Total energy: -247.688223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.688223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.847597 (E_RNA)
where:
Base-Base interactions energy: -174.293
where: short stacking energy: -65.553
Base-Backbone interact. energy: -0.446
local terms energy: -73.109091
where:
bonds (distance) C4'-P energy: -16.709
bonds (distance) P-C4' energy: -15.043
flat angles C4'-P-C4' energy: -17.173
flat angles P-C4'-P energy: -12.408
tors. eta vs tors. theta energy: -11.776
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: 8, replica: 3
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -265.395319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.395319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.481350 (E_RNA)
where:
Base-Base interactions energy: -193.683
where: short stacking energy: -74.371
Base-Backbone interact. energy: -0.117
local terms energy: -71.681003
where:
bonds (distance) C4'-P energy: -17.316
bonds (distance) P-C4' energy: -13.330
flat angles C4'-P-C4' energy: -14.087
flat angles P-C4'-P energy: -8.692
tors. eta vs tors. theta energy: -18.256
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: 4
=====================================
Write number: 393
Temperature: 0.900000
Total energy: -332.411260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.411260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.453865 (E_RNA)
where:
Base-Base interactions energy: -227.940
where: short stacking energy: -87.422
Base-Backbone interact. energy: -1.093
local terms energy: -103.421085
where:
bonds (distance) C4'-P energy: -18.740
bonds (distance) P-C4' energy: -22.809
flat angles C4'-P-C4' energy: -18.838
flat angles P-C4'-P energy: -17.781
tors. eta vs tors. theta energy: -25.254
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: 393
Temperature: 0.964286
Total energy: -323.759840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.759840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.946439 (E_RNA)
where:
Base-Base interactions energy: -236.407
where: short stacking energy: -90.632
Base-Backbone interact. energy: -0.377
local terms energy: -87.162149
where:
bonds (distance) C4'-P energy: -16.209
bonds (distance) P-C4' energy: -16.501
flat angles C4'-P-C4' energy: -16.976
flat angles P-C4'-P energy: -14.763
tors. eta vs tors. theta energy: -22.713
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 393
Temperature: 1.028571
Total energy: -319.686473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.686473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.817342 (E_RNA)
where:
Base-Base interactions energy: -234.133
where: short stacking energy: -93.905
Base-Backbone interact. energy: 0.333
local terms energy: -86.017721
where:
bonds (distance) C4'-P energy: -15.592
bonds (distance) P-C4' energy: -18.234
flat angles C4'-P-C4' energy: -18.161
flat angles P-C4'-P energy: -13.662
tors. eta vs tors. theta energy: -20.369
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 393
Temperature: 1.092857
Total energy: -315.359634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.359634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.799146 (E_RNA)
where:
Base-Base interactions energy: -230.327
where: short stacking energy: -87.956
Base-Backbone interact. energy: -1.067
local terms energy: -84.405214
where:
bonds (distance) C4'-P energy: -14.904
bonds (distance) P-C4' energy: -12.306
flat angles C4'-P-C4' energy: -17.357
flat angles P-C4'-P energy: -18.085
tors. eta vs tors. theta energy: -21.753
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 393
Temperature: 1.157143
Total energy: -275.340872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.340872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.501074 (E_RNA)
where:
Base-Base interactions energy: -197.672
where: short stacking energy: -76.554
Base-Backbone interact. energy: -0.159
local terms energy: -77.670518
where:
bonds (distance) C4'-P energy: -14.649
bonds (distance) P-C4' energy: -17.142
flat angles C4'-P-C4' energy: -18.771
flat angles P-C4'-P energy: -11.346
tors. eta vs tors. theta energy: -15.763
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: 6
=====================================
Write number: 393
Temperature: 1.221429
Total energy: -247.940408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.940408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.013221 (E_RNA)
where:
Base-Base interactions energy: -172.247
where: short stacking energy: -64.230
Base-Backbone interact. energy: -0.743
local terms energy: -75.023218
where:
bonds (distance) C4'-P energy: -13.388
bonds (distance) P-C4' energy: -16.846
flat angles C4'-P-C4' energy: -19.995
flat angles P-C4'-P energy: -14.985
tors. eta vs tors. theta energy: -9.809
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 393
Temperature: 1.285714
Total energy: -270.173054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.173054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.525492 (E_RNA)
where:
Base-Base interactions energy: -191.778
where: short stacking energy: -63.135
Base-Backbone interact. energy: -0.829
local terms energy: -77.918609
where:
bonds (distance) C4'-P energy: -11.738
bonds (distance) P-C4' energy: -11.826
flat angles C4'-P-C4' energy: -19.983
flat angles P-C4'-P energy: -15.582
tors. eta vs tors. theta energy: -18.789
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -276.941894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.941894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.063374 (E_RNA)
where:
Base-Base interactions energy: -205.679
where: short stacking energy: -69.814
Base-Backbone interact. energy: 1.168
local terms energy: -72.551705
where:
bonds (distance) C4'-P energy: -10.520
bonds (distance) P-C4' energy: -17.224
flat angles C4'-P-C4' energy: -14.720
flat angles P-C4'-P energy: -8.946
tors. eta vs tors. theta energy: -21.142
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: 4
=====================================
Write number: 394
Temperature: 0.900000
Total energy: -325.689089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.689089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.783863 (E_RNA)
where:
Base-Base interactions energy: -231.063
where: short stacking energy: -93.348
Base-Backbone interact. energy: -0.611
local terms energy: -94.109859
where:
bonds (distance) C4'-P energy: -14.723
bonds (distance) P-C4' energy: -18.883
flat angles C4'-P-C4' energy: -21.937
flat angles P-C4'-P energy: -16.122
tors. eta vs tors. theta energy: -22.444
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 394
Temperature: 0.964286
Total energy: -323.358901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.358901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.450929 (E_RNA)
where:
Base-Base interactions energy: -229.728
where: short stacking energy: -89.837
Base-Backbone interact. energy: -0.579
local terms energy: -93.144098
where:
bonds (distance) C4'-P energy: -17.633
bonds (distance) P-C4' energy: -21.722
flat angles C4'-P-C4' energy: -18.468
flat angles P-C4'-P energy: -12.197
tors. eta vs tors. theta energy: -23.123
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: 7
=====================================
Write number: 394
Temperature: 1.028571
Total energy: -323.350452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.350452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.450011 (E_RNA)
where:
Base-Base interactions energy: -227.460
where: short stacking energy: -89.669
Base-Backbone interact. energy: -0.460
local terms energy: -95.529400
where:
bonds (distance) C4'-P energy: -19.417
bonds (distance) P-C4' energy: -19.854
flat angles C4'-P-C4' energy: -21.692
flat angles P-C4'-P energy: -15.367
tors. eta vs tors. theta energy: -19.200
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: 2
=====================================
Write number: 394
Temperature: 1.092857
Total energy: -317.799840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.799840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.969135 (E_RNA)
where:
Base-Base interactions energy: -231.470
where: short stacking energy: -84.650
Base-Backbone interact. energy: -0.285
local terms energy: -86.214701
where:
bonds (distance) C4'-P energy: -16.769
bonds (distance) P-C4' energy: -20.359
flat angles C4'-P-C4' energy: -18.057
flat angles P-C4'-P energy: -9.701
tors. eta vs tors. theta energy: -21.328
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 394
Temperature: 1.157143
Total energy: -267.366736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.366736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.398723 (E_RNA)
where:
Base-Base interactions energy: -195.165
where: short stacking energy: -79.142
Base-Backbone interact. energy: -1.269
local terms energy: -70.964631
where:
bonds (distance) C4'-P energy: -13.244
bonds (distance) P-C4' energy: -18.779
flat angles C4'-P-C4' energy: -11.928
flat angles P-C4'-P energy: -8.275
tors. eta vs tors. theta energy: -18.739
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: 1
=====================================
Write number: 394
Temperature: 1.221429
Total energy: -282.273034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.273034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.597391 (E_RNA)
where:
Base-Base interactions energy: -205.042
where: short stacking energy: -78.987
Base-Backbone interact. energy: -0.808
local terms energy: -76.747993
where:
bonds (distance) C4'-P energy: -12.000
bonds (distance) P-C4' energy: -15.718
flat angles C4'-P-C4' energy: -18.933
flat angles P-C4'-P energy: -10.689
tors. eta vs tors. theta energy: -19.409
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 394
Temperature: 1.285714
Total energy: -295.794803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.794803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.995979 (E_RNA)
where:
Base-Base interactions energy: -217.925
where: short stacking energy: -88.479
Base-Backbone interact. energy: -0.782
local terms energy: -77.289401
where:
bonds (distance) C4'-P energy: -11.491
bonds (distance) P-C4' energy: -16.609
flat angles C4'-P-C4' energy: -16.659
flat angles P-C4'-P energy: -12.032
tors. eta vs tors. theta energy: -20.500
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: 8, replica: 5
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -266.073657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.073657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.537865 (E_RNA)
where:
Base-Base interactions energy: -192.210
where: short stacking energy: -78.058
Base-Backbone interact. energy: 4.460
local terms energy: -78.787976
where:
bonds (distance) C4'-P energy: -17.566
bonds (distance) P-C4' energy: -11.261
flat angles C4'-P-C4' energy: -20.117
flat angles P-C4'-P energy: -14.878
tors. eta vs tors. theta energy: -14.966
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: 1, replica: 4
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -328.833898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.833898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.899446 (E_RNA)
where:
Base-Base interactions energy: -228.392
where: short stacking energy: -93.472
Base-Backbone interact. energy: 0.308
local terms energy: -100.815368
where:
bonds (distance) C4'-P energy: -16.387
bonds (distance) P-C4' energy: -22.725
flat angles C4'-P-C4' energy: -21.497
flat angles P-C4'-P energy: -15.781
tors. eta vs tors. theta energy: -24.425
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: 7
=====================================
Write number: 395
Temperature: 0.964286
Total energy: -339.872397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.872397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.005173 (E_RNA)
where:
Base-Base interactions energy: -238.427
where: short stacking energy: -93.963
Base-Backbone interact. energy: 0.090
local terms energy: -101.668484
where:
bonds (distance) C4'-P energy: -19.206
bonds (distance) P-C4' energy: -23.963
flat angles C4'-P-C4' energy: -18.187
flat angles P-C4'-P energy: -17.918
tors. eta vs tors. theta energy: -22.394
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: 8
=====================================
Write number: 395
Temperature: 1.028571
Total energy: -315.920302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.920302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.997322 (E_RNA)
where:
Base-Base interactions energy: -225.150
where: short stacking energy: -86.013
Base-Backbone interact. energy: -0.634
local terms energy: -90.213631
where:
bonds (distance) C4'-P energy: -19.486
bonds (distance) P-C4' energy: -13.827
flat angles C4'-P-C4' energy: -19.799
flat angles P-C4'-P energy: -15.000
tors. eta vs tors. theta energy: -22.102
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 395
Temperature: 1.092857
Total energy: -303.868544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.868544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.960430 (E_RNA)
where:
Base-Base interactions energy: -222.930
where: short stacking energy: -82.267
Base-Backbone interact. energy: 0.220
local terms energy: -81.250239
where:
bonds (distance) C4'-P energy: -17.968
bonds (distance) P-C4' energy: -13.275
flat angles C4'-P-C4' energy: -18.091
flat angles P-C4'-P energy: -11.135
tors. eta vs tors. theta energy: -20.781
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: 6
=====================================
Write number: 395
Temperature: 1.157143
Total energy: -267.292404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.292404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.695565 (E_RNA)
where:
Base-Base interactions energy: -184.780
where: short stacking energy: -70.143
Base-Backbone interact. energy: 0.536
local terms energy: -83.451885
where:
bonds (distance) C4'-P energy: -18.851
bonds (distance) P-C4' energy: -17.489
flat angles C4'-P-C4' energy: -17.597
flat angles P-C4'-P energy: -13.090
tors. eta vs tors. theta energy: -16.424
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: 3
=====================================
Write number: 395
Temperature: 1.221429
Total energy: -292.239965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.239965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.375135 (E_RNA)
where:
Base-Base interactions energy: -209.296
where: short stacking energy: -77.545
Base-Backbone interact. energy: -0.847
local terms energy: -82.232448
where:
bonds (distance) C4'-P energy: -13.431
bonds (distance) P-C4' energy: -18.414
flat angles C4'-P-C4' energy: -18.964
flat angles P-C4'-P energy: -12.720
tors. eta vs tors. theta energy: -18.704
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: 395
Temperature: 1.285714
Total energy: -274.576031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.576031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.762128 (E_RNA)
where:
Base-Base interactions energy: -201.143
where: short stacking energy: -78.605
Base-Backbone interact. energy: 0.013
local terms energy: -73.632073
where:
bonds (distance) C4'-P energy: -17.650
bonds (distance) P-C4' energy: -17.275
flat angles C4'-P-C4' energy: -9.918
flat angles P-C4'-P energy: -9.375
tors. eta vs tors. theta energy: -19.414
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -278.521585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.521585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.903780 (E_RNA)
where:
Base-Base interactions energy: -195.096
where: short stacking energy: -72.274
Base-Backbone interact. energy: 1.212
local terms energy: -85.020282
where:
bonds (distance) C4'-P energy: -19.418
bonds (distance) P-C4' energy: -19.280
flat angles C4'-P-C4' energy: -19.754
flat angles P-C4'-P energy: -12.859
tors. eta vs tors. theta energy: -13.709
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: 1, replica: 7
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -346.878536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.878536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.927356 (E_RNA)
where:
Base-Base interactions energy: -250.701
where: short stacking energy: -104.762
Base-Backbone interact. energy: -0.465
local terms energy: -95.761563
where:
bonds (distance) C4'-P energy: -18.917
bonds (distance) P-C4' energy: -19.764
flat angles C4'-P-C4' energy: -14.936
flat angles P-C4'-P energy: -17.668
tors. eta vs tors. theta energy: -24.477
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: 4
=====================================
Write number: 396
Temperature: 0.964286
Total energy: -320.318508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.318508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.427642 (E_RNA)
where:
Base-Base interactions energy: -229.372
where: short stacking energy: -86.155
Base-Backbone interact. energy: -0.559
local terms energy: -90.496235
where:
bonds (distance) C4'-P energy: -15.916
bonds (distance) P-C4' energy: -22.937
flat angles C4'-P-C4' energy: -20.814
flat angles P-C4'-P energy: -9.711
tors. eta vs tors. theta energy: -21.118
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: 396
Temperature: 1.028571
Total energy: -324.567944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.567944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.621135 (E_RNA)
where:
Base-Base interactions energy: -228.638
where: short stacking energy: -95.957
Base-Backbone interact. energy: -0.557
local terms energy: -95.425622
where:
bonds (distance) C4'-P energy: -15.094
bonds (distance) P-C4' energy: -21.035
flat angles C4'-P-C4' energy: -21.099
flat angles P-C4'-P energy: -13.022
tors. eta vs tors. theta energy: -25.175
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: 2
=====================================
Write number: 396
Temperature: 1.092857
Total energy: -314.351724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.351724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.464849 (E_RNA)
where:
Base-Base interactions energy: -224.779
where: short stacking energy: -86.343
Base-Backbone interact. energy: -0.164
local terms energy: -89.521780
where:
bonds (distance) C4'-P energy: -20.958
bonds (distance) P-C4' energy: -13.164
flat angles C4'-P-C4' energy: -18.919
flat angles P-C4'-P energy: -14.536
tors. eta vs tors. theta energy: -21.944
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: 5, replica: 3
=====================================
Write number: 396
Temperature: 1.157143
Total energy: -293.984880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.984880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.065051 (E_RNA)
where:
Base-Base interactions energy: -213.892
where: short stacking energy: -72.646
Base-Backbone interact. energy: -0.451
local terms energy: -79.721595
where:
bonds (distance) C4'-P energy: -18.093
bonds (distance) P-C4' energy: -12.915
flat angles C4'-P-C4' energy: -16.526
flat angles P-C4'-P energy: -14.642
tors. eta vs tors. theta energy: -17.545
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: 6
=====================================
Write number: 396
Temperature: 1.221429
Total energy: -285.224207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.224207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.339507 (E_RNA)
where:
Base-Base interactions energy: -198.262
where: short stacking energy: -71.164
Base-Backbone interact. energy: -0.791
local terms energy: -86.286312
where:
bonds (distance) C4'-P energy: -18.893
bonds (distance) P-C4' energy: -17.248
flat angles C4'-P-C4' energy: -15.153
flat angles P-C4'-P energy: -15.111
tors. eta vs tors. theta energy: -19.881
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 396
Temperature: 1.285714
Total energy: -281.441570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.441570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.610888 (E_RNA)
where:
Base-Base interactions energy: -201.770
where: short stacking energy: -69.958
Base-Backbone interact. energy: -0.446
local terms energy: -79.394566
where:
bonds (distance) C4'-P energy: -16.691
bonds (distance) P-C4' energy: -20.184
flat angles C4'-P-C4' energy: -15.124
flat angles P-C4'-P energy: -11.739
tors. eta vs tors. theta energy: -15.657
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: 8, replica: 1
=====================================
Write number: 396
Temperature: 1.350000
Total energy: -264.336472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.336472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.596360 (E_RNA)
where:
Base-Base interactions energy: -196.691
where: short stacking energy: -68.999
Base-Backbone interact. energy: -0.272
local terms energy: -67.633231
where:
bonds (distance) C4'-P energy: -8.349
bonds (distance) P-C4' energy: -17.767
flat angles C4'-P-C4' energy: -15.106
flat angles P-C4'-P energy: -9.053
tors. eta vs tors. theta energy: -17.358
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: 1, replica: 7
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -346.629813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.629813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.629813 (E_RNA)
where:
Base-Base interactions energy: -248.974
where: short stacking energy: -104.469
Base-Backbone interact. energy: -0.498
local terms energy: -97.157651
where:
bonds (distance) C4'-P energy: -19.164
bonds (distance) P-C4' energy: -20.915
flat angles C4'-P-C4' energy: -17.402
flat angles P-C4'-P energy: -13.662
tors. eta vs tors. theta energy: -26.015
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: 397
Temperature: 0.964286
Total energy: -340.844111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.844111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.963992 (E_RNA)
where:
Base-Base interactions energy: -242.641
where: short stacking energy: -96.672
Base-Backbone interact. energy: -0.641
local terms energy: -97.682448
where:
bonds (distance) C4'-P energy: -16.834
bonds (distance) P-C4' energy: -18.685
flat angles C4'-P-C4' energy: -22.660
flat angles P-C4'-P energy: -13.277
tors. eta vs tors. theta energy: -26.225
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: 397
Temperature: 1.028571
Total energy: -318.998664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.998664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.004413 (E_RNA)
where:
Base-Base interactions energy: -225.030
where: short stacking energy: -82.808
Base-Backbone interact. energy: -1.087
local terms energy: -92.887517
where:
bonds (distance) C4'-P energy: -16.296
bonds (distance) P-C4' energy: -21.740
flat angles C4'-P-C4' energy: -20.339
flat angles P-C4'-P energy: -12.324
tors. eta vs tors. theta energy: -22.188
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: 3
=====================================
Write number: 397
Temperature: 1.092857
Total energy: -318.032526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.032526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.042434 (E_RNA)
where:
Base-Base interactions energy: -225.412
where: short stacking energy: -86.260
Base-Backbone interact. energy: -0.412
local terms energy: -92.218232
where:
bonds (distance) C4'-P energy: -17.148
bonds (distance) P-C4' energy: -21.394
flat angles C4'-P-C4' energy: -20.085
flat angles P-C4'-P energy: -12.860
tors. eta vs tors. theta energy: -20.731
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: 2
=====================================
Write number: 397
Temperature: 1.157143
Total energy: -308.747146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.747146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.834139 (E_RNA)
where:
Base-Base interactions energy: -214.593
where: short stacking energy: -83.843
Base-Backbone interact. energy: -0.966
local terms energy: -93.275145
where:
bonds (distance) C4'-P energy: -21.555
bonds (distance) P-C4' energy: -18.504
flat angles C4'-P-C4' energy: -18.956
flat angles P-C4'-P energy: -13.330
tors. eta vs tors. theta energy: -20.931
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: 397
Temperature: 1.221429
Total energy: -282.235085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.235085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.403493 (E_RNA)
where:
Base-Base interactions energy: -200.756
where: short stacking energy: -79.901
Base-Backbone interact. energy: -0.667
local terms energy: -80.980826
where:
bonds (distance) C4'-P energy: -17.928
bonds (distance) P-C4' energy: -13.571
flat angles C4'-P-C4' energy: -17.959
flat angles P-C4'-P energy: -8.199
tors. eta vs tors. theta energy: -23.325
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 397
Temperature: 1.285714
Total energy: -286.092456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.092456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.295839 (E_RNA)
where:
Base-Base interactions energy: -212.814
where: short stacking energy: -78.581
Base-Backbone interact. energy: -0.804
local terms energy: -72.678526
where:
bonds (distance) C4'-P energy: -12.603
bonds (distance) P-C4' energy: -11.555
flat angles C4'-P-C4' energy: -15.337
flat angles P-C4'-P energy: -13.151
tors. eta vs tors. theta energy: -20.033
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: 8, replica: 1
=====================================
Write number: 397
Temperature: 1.350000
Total energy: -277.982299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.982299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.055429 (E_RNA)
where:
Base-Base interactions energy: -193.744
where: short stacking energy: -72.255
Base-Backbone interact. energy: -0.442
local terms energy: -83.869473
where:
bonds (distance) C4'-P energy: -16.807
bonds (distance) P-C4' energy: -11.649
flat angles C4'-P-C4' energy: -20.970
flat angles P-C4'-P energy: -16.523
tors. eta vs tors. theta energy: -17.920
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: 1, replica: 8
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -343.082112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.082112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.082112 (E_RNA)
where:
Base-Base interactions energy: -241.323
where: short stacking energy: -98.228
Base-Backbone interact. energy: -1.461
local terms energy: -100.298513
where:
bonds (distance) C4'-P energy: -19.816
bonds (distance) P-C4' energy: -19.077
flat angles C4'-P-C4' energy: -21.671
flat angles P-C4'-P energy: -13.616
tors. eta vs tors. theta energy: -26.119
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: 398
Temperature: 0.964286
Total energy: -330.475177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.475177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.747605 (E_RNA)
where:
Base-Base interactions energy: -221.890
where: short stacking energy: -100.275
Base-Backbone interact. energy: -0.711
local terms energy: -108.146686
where:
bonds (distance) C4'-P energy: -21.114
bonds (distance) P-C4' energy: -19.512
flat angles C4'-P-C4' energy: -22.059
flat angles P-C4'-P energy: -15.760
tors. eta vs tors. theta energy: -29.701
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: 3
=====================================
Write number: 398
Temperature: 1.028571
Total energy: -314.165632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.165632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.165632 (E_RNA)
where:
Base-Base interactions energy: -235.064
where: short stacking energy: -90.818
Base-Backbone interact. energy: 1.386
local terms energy: -80.487542
where:
bonds (distance) C4'-P energy: -11.128
bonds (distance) P-C4' energy: -17.572
flat angles C4'-P-C4' energy: -18.096
flat angles P-C4'-P energy: -15.331
tors. eta vs tors. theta energy: -18.362
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: 398
Temperature: 1.092857
Total energy: -323.958432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.958432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.307710 (E_RNA)
where:
Base-Base interactions energy: -226.847
where: short stacking energy: -93.818
Base-Backbone interact. energy: -0.531
local terms energy: -96.929732
where:
bonds (distance) C4'-P energy: -15.973
bonds (distance) P-C4' energy: -20.051
flat angles C4'-P-C4' energy: -20.698
flat angles P-C4'-P energy: -13.985
tors. eta vs tors. theta energy: -26.222
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 398
Temperature: 1.157143
Total energy: -302.326739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.326739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.446414 (E_RNA)
where:
Base-Base interactions energy: -222.767
where: short stacking energy: -77.860
Base-Backbone interact. energy: -0.769
local terms energy: -78.910390
where:
bonds (distance) C4'-P energy: -13.141
bonds (distance) P-C4' energy: -15.749
flat angles C4'-P-C4' energy: -15.998
flat angles P-C4'-P energy: -10.319
tors. eta vs tors. theta energy: -23.704
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 398
Temperature: 1.221429
Total energy: -283.924241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.924241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.052986 (E_RNA)
where:
Base-Base interactions energy: -202.286
where: short stacking energy: -77.755
Base-Backbone interact. energy: -0.472
local terms energy: -81.294551
where:
bonds (distance) C4'-P energy: -19.983
bonds (distance) P-C4' energy: -13.121
flat angles C4'-P-C4' energy: -16.419
flat angles P-C4'-P energy: -12.716
tors. eta vs tors. theta energy: -19.056
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 398
Temperature: 1.285714
Total energy: -269.408184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.408184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.672005 (E_RNA)
where:
Base-Base interactions energy: -190.240
where: short stacking energy: -73.087
Base-Backbone interact. energy: -0.314
local terms energy: -79.117585
where:
bonds (distance) C4'-P energy: -17.439
bonds (distance) P-C4' energy: -16.530
flat angles C4'-P-C4' energy: -20.698
flat angles P-C4'-P energy: -8.734
tors. eta vs tors. theta energy: -15.716
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: 8, replica: 5
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -283.879675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.879675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.039151 (E_RNA)
where:
Base-Base interactions energy: -197.660
where: short stacking energy: -78.759
Base-Backbone interact. energy: -0.768
local terms energy: -85.611458
where:
bonds (distance) C4'-P energy: -18.042
bonds (distance) P-C4' energy: -14.584
flat angles C4'-P-C4' energy: -20.335
flat angles P-C4'-P energy: -11.040
tors. eta vs tors. theta energy: -21.610
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: 8
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -348.500076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.500076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.500076 (E_RNA)
where:
Base-Base interactions energy: -244.105
where: short stacking energy: -99.221
Base-Backbone interact. energy: -0.524
local terms energy: -103.871247
where:
bonds (distance) C4'-P energy: -19.497
bonds (distance) P-C4' energy: -21.381
flat angles C4'-P-C4' energy: -20.470
flat angles P-C4'-P energy: -17.033
tors. eta vs tors. theta energy: -25.491
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: 399
Temperature: 0.964286
Total energy: -331.541070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.541070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.607273 (E_RNA)
where:
Base-Base interactions energy: -240.748
where: short stacking energy: -96.651
Base-Backbone interact. energy: -1.178
local terms energy: -89.680672
where:
bonds (distance) C4'-P energy: -14.752
bonds (distance) P-C4' energy: -18.429
flat angles C4'-P-C4' energy: -19.846
flat angles P-C4'-P energy: -11.020
tors. eta vs tors. theta energy: -25.634
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: 3
=====================================
Write number: 399
Temperature: 1.028571
Total energy: -316.604219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.604219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.657375 (E_RNA)
where:
Base-Base interactions energy: -226.301
where: short stacking energy: -94.401
Base-Backbone interact. energy: -0.991
local terms energy: -89.365933
where:
bonds (distance) C4'-P energy: -15.590
bonds (distance) P-C4' energy: -16.328
flat angles C4'-P-C4' energy: -23.087
flat angles P-C4'-P energy: -10.647
tors. eta vs tors. theta energy: -23.714
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: 2
=====================================
Write number: 399
Temperature: 1.092857
Total energy: -311.437926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.437926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.707398 (E_RNA)
where:
Base-Base interactions energy: -228.648
where: short stacking energy: -84.817
Base-Backbone interact. energy: -0.353
local terms energy: -82.705946
where:
bonds (distance) C4'-P energy: -16.354
bonds (distance) P-C4' energy: -15.012
flat angles C4'-P-C4' energy: -18.556
flat angles P-C4'-P energy: -8.755
tors. eta vs tors. theta energy: -24.029
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 399
Temperature: 1.157143
Total energy: -292.102986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.102986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.175678 (E_RNA)
where:
Base-Base interactions energy: -205.577
where: short stacking energy: -76.455
Base-Backbone interact. energy: 0.860
local terms energy: -87.459188
where:
bonds (distance) C4'-P energy: -18.208
bonds (distance) P-C4' energy: -15.691
flat angles C4'-P-C4' energy: -20.859
flat angles P-C4'-P energy: -10.606
tors. eta vs tors. theta energy: -22.094
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: 6
=====================================
Write number: 399
Temperature: 1.221429
Total energy: -295.169415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.169415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.192700 (E_RNA)
where:
Base-Base interactions energy: -206.011
where: short stacking energy: -79.638
Base-Backbone interact. energy: -0.708
local terms energy: -88.474484
where:
bonds (distance) C4'-P energy: -17.805
bonds (distance) P-C4' energy: -20.504
flat angles C4'-P-C4' energy: -18.261
flat angles P-C4'-P energy: -14.160
tors. eta vs tors. theta energy: -17.744
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: 1
=====================================
Write number: 399
Temperature: 1.285714
Total energy: -274.029520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.029520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.176446 (E_RNA)
where:
Base-Base interactions energy: -197.803
where: short stacking energy: -79.243
Base-Backbone interact. energy: -0.542
local terms energy: -75.831890
where:
bonds (distance) C4'-P energy: -13.266
bonds (distance) P-C4' energy: -16.233
flat angles C4'-P-C4' energy: -17.147
flat angles P-C4'-P energy: -12.045
tors. eta vs tors. theta energy: -17.141
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -276.527710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.527710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.612369 (E_RNA)
where:
Base-Base interactions energy: -199.167
where: short stacking energy: -74.301
Base-Backbone interact. energy: -0.833
local terms energy: -76.611469
where:
bonds (distance) C4'-P energy: -20.354
bonds (distance) P-C4' energy: -9.837
flat angles C4'-P-C4' energy: -20.938
flat angles P-C4'-P energy: -10.654
tors. eta vs tors. theta energy: -14.828
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: 1, replica: 7
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -344.952071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.952071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.159978 (E_RNA)
where:
Base-Base interactions energy: -243.142
where: short stacking energy: -100.611
Base-Backbone interact. energy: -0.771
local terms energy: -101.246919
where:
bonds (distance) C4'-P energy: -20.303
bonds (distance) P-C4' energy: -18.435
flat angles C4'-P-C4' energy: -20.965
flat angles P-C4'-P energy: -14.321
tors. eta vs tors. theta energy: -27.223
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: 2, replica: 8
=====================================
Write number: 400
Temperature: 0.964286
Total energy: -332.401739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.401739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.426419 (E_RNA)
where:
Base-Base interactions energy: -241.944
where: short stacking energy: -94.765
Base-Backbone interact. energy: -0.599
local terms energy: -89.883846
where:
bonds (distance) C4'-P energy: -13.782
bonds (distance) P-C4' energy: -17.330
flat angles C4'-P-C4' energy: -20.474
flat angles P-C4'-P energy: -16.330
tors. eta vs tors. theta energy: -21.967
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: 2
=====================================
Write number: 400
Temperature: 1.028571
Total energy: -328.690210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.690210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.703418 (E_RNA)
where:
Base-Base interactions energy: -228.626
where: short stacking energy: -96.624
Base-Backbone interact. energy: -1.354
local terms energy: -98.722755
where:
bonds (distance) C4'-P energy: -17.659
bonds (distance) P-C4' energy: -18.745
flat angles C4'-P-C4' energy: -22.466
flat angles P-C4'-P energy: -12.523
tors. eta vs tors. theta energy: -27.330
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: 3
=====================================
Write number: 400
Temperature: 1.092857
Total energy: -306.429063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.429063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.459432 (E_RNA)
where:
Base-Base interactions energy: -221.996
where: short stacking energy: -95.364
Base-Backbone interact. energy: -0.237
local terms energy: -84.226257
where:
bonds (distance) C4'-P energy: -18.660
bonds (distance) P-C4' energy: -13.478
flat angles C4'-P-C4' energy: -21.134
flat angles P-C4'-P energy: -10.942
tors. eta vs tors. theta energy: -20.012
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 400
Temperature: 1.157143
Total energy: -296.411003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.411003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.802338 (E_RNA)
where:
Base-Base interactions energy: -215.981
where: short stacking energy: -83.972
Base-Backbone interact. energy: -1.173
local terms energy: -79.648982
where:
bonds (distance) C4'-P energy: -20.466
bonds (distance) P-C4' energy: -16.438
flat angles C4'-P-C4' energy: -17.811
flat angles P-C4'-P energy: -9.814
tors. eta vs tors. theta energy: -15.120
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 400
Temperature: 1.221429
Total energy: -296.194848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.194848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.260674 (E_RNA)
where:
Base-Base interactions energy: -213.047
where: short stacking energy: -89.462
Base-Backbone interact. energy: -0.735
local terms energy: -82.478643
where:
bonds (distance) C4'-P energy: -14.470
bonds (distance) P-C4' energy: -12.749
flat angles C4'-P-C4' energy: -18.473
flat angles P-C4'-P energy: -13.885
tors. eta vs tors. theta energy: -22.902
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 400
Temperature: 1.285714
Total energy: -278.526880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.526880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.666984 (E_RNA)
where:
Base-Base interactions energy: -197.275
where: short stacking energy: -73.949
Base-Backbone interact. energy: -0.661
local terms energy: -80.731226
where:
bonds (distance) C4'-P energy: -14.860
bonds (distance) P-C4' energy: -18.547
flat angles C4'-P-C4' energy: -16.626
flat angles P-C4'-P energy: -13.914
tors. eta vs tors. theta energy: -16.784
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: 8, replica: 5
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -261.340572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.340572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.634534 (E_RNA)
where:
Base-Base interactions energy: -186.005
where: short stacking energy: -61.556
Base-Backbone interact. energy: -1.940
local terms energy: -73.689415
where:
bonds (distance) C4'-P energy: -10.318
bonds (distance) P-C4' energy: -13.833
flat angles C4'-P-C4' energy: -17.740
flat angles P-C4'-P energy: -15.735
tors. eta vs tors. theta energy: -16.063
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: 1, replica: 7
=====================================
Write number: 401
Temperature: 0.900000
Total energy: -351.677961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.677961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.811805 (E_RNA)
where:
Base-Base interactions energy: -249.560
where: short stacking energy: -107.254
Base-Backbone interact. energy: -0.275
local terms energy: -101.976750
where:
bonds (distance) C4'-P energy: -21.008
bonds (distance) P-C4' energy: -21.785
flat angles C4'-P-C4' energy: -20.670
flat angles P-C4'-P energy: -11.357
tors. eta vs tors. theta energy: -27.158
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 401
Temperature: 0.964286
Total energy: -325.668471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.668471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.880693 (E_RNA)
where:
Base-Base interactions energy: -233.676
where: short stacking energy: -95.267
Base-Backbone interact. energy: -0.507
local terms energy: -91.698499
where:
bonds (distance) C4'-P energy: -13.792
bonds (distance) P-C4' energy: -16.860
flat angles C4'-P-C4' energy: -22.264
flat angles P-C4'-P energy: -15.789
tors. eta vs tors. theta energy: -22.994
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: 8
=====================================
Write number: 401
Temperature: 1.028571
Total energy: -319.767043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.767043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.000981 (E_RNA)
where:
Base-Base interactions energy: -222.496
where: short stacking energy: -89.460
Base-Backbone interact. energy: -0.357
local terms energy: -97.148021
where:
bonds (distance) C4'-P energy: -18.656
bonds (distance) P-C4' energy: -20.055
flat angles C4'-P-C4' energy: -21.348
flat angles P-C4'-P energy: -14.866
tors. eta vs tors. theta energy: -22.223
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 401
Temperature: 1.092857
Total energy: -278.035374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.035374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.048955 (E_RNA)
where:
Base-Base interactions energy: -200.402
where: short stacking energy: -64.892
Base-Backbone interact. energy: 0.472
local terms energy: -78.118660
where:
bonds (distance) C4'-P energy: -15.493
bonds (distance) P-C4' energy: -18.777
flat angles C4'-P-C4' energy: -17.914
flat angles P-C4'-P energy: -10.713
tors. eta vs tors. theta energy: -15.222
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: 3
=====================================
Write number: 401
Temperature: 1.157143
Total energy: -288.540510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.540510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.664638 (E_RNA)
where:
Base-Base interactions energy: -200.862
where: short stacking energy: -81.541
Base-Backbone interact. energy: -0.664
local terms energy: -87.138186
where:
bonds (distance) C4'-P energy: -18.133
bonds (distance) P-C4' energy: -22.580
flat angles C4'-P-C4' energy: -14.271
flat angles P-C4'-P energy: -11.430
tors. eta vs tors. theta energy: -20.724
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: 4
=====================================
Write number: 401
Temperature: 1.221429
Total energy: -291.631679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.631679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.921793 (E_RNA)
where:
Base-Base interactions energy: -205.549
where: short stacking energy: -78.666
Base-Backbone interact. energy: -0.454
local terms energy: -85.919230
where:
bonds (distance) C4'-P energy: -13.320
bonds (distance) P-C4' energy: -18.073
flat angles C4'-P-C4' energy: -21.796
flat angles P-C4'-P energy: -12.911
tors. eta vs tors. theta energy: -19.819
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 401
Temperature: 1.285714
Total energy: -275.944834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.944834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.013665 (E_RNA)
where:
Base-Base interactions energy: -189.756
where: short stacking energy: -73.323
Base-Backbone interact. energy: -0.327
local terms energy: -85.931136
where:
bonds (distance) C4'-P energy: -16.958
bonds (distance) P-C4' energy: -19.612
flat angles C4'-P-C4' energy: -20.637
flat angles P-C4'-P energy: -12.187
tors. eta vs tors. theta energy: -16.537
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -260.559736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.559736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.833305 (E_RNA)
where:
Base-Base interactions energy: -194.066
where: short stacking energy: -74.676
Base-Backbone interact. energy: -1.026
local terms energy: -65.740386
where:
bonds (distance) C4'-P energy: -8.641
bonds (distance) P-C4' energy: -13.950
flat angles C4'-P-C4' energy: -15.620
flat angles P-C4'-P energy: -8.431
tors. eta vs tors. theta energy: -19.099
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: 7
=====================================
Write number: 402
Temperature: 0.900000
Total energy: -346.328467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.328467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.393113 (E_RNA)
where:
Base-Base interactions energy: -246.393
where: short stacking energy: -101.979
Base-Backbone interact. energy: -1.076
local terms energy: -98.924376
where:
bonds (distance) C4'-P energy: -19.220
bonds (distance) P-C4' energy: -18.155
flat angles C4'-P-C4' energy: -20.957
flat angles P-C4'-P energy: -15.843
tors. eta vs tors. theta energy: -24.749
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: 2
=====================================
Write number: 402
Temperature: 0.964286
Total energy: -322.695473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.695473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.963192 (E_RNA)
where:
Base-Base interactions energy: -233.862
where: short stacking energy: -96.386
Base-Backbone interact. energy: -0.225
local terms energy: -88.876200
where:
bonds (distance) C4'-P energy: -15.750
bonds (distance) P-C4' energy: -20.500
flat angles C4'-P-C4' energy: -21.316
flat angles P-C4'-P energy: -6.187
tors. eta vs tors. theta energy: -25.124
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 402
Temperature: 1.028571
Total energy: -308.605786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.605786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.660266 (E_RNA)
where:
Base-Base interactions energy: -223.101
where: short stacking energy: -88.455
Base-Backbone interact. energy: -0.185
local terms energy: -85.374245
where:
bonds (distance) C4'-P energy: -16.454
bonds (distance) P-C4' energy: -16.209
flat angles C4'-P-C4' energy: -15.775
flat angles P-C4'-P energy: -13.822
tors. eta vs tors. theta energy: -23.114
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: 8
=====================================
Write number: 402
Temperature: 1.092857
Total energy: -318.063367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.063367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.462053 (E_RNA)
where:
Base-Base interactions energy: -228.970
where: short stacking energy: -94.637
Base-Backbone interact. energy: -0.388
local terms energy: -89.103205
where:
bonds (distance) C4'-P energy: -15.055
bonds (distance) P-C4' energy: -16.596
flat angles C4'-P-C4' energy: -18.210
flat angles P-C4'-P energy: -17.058
tors. eta vs tors. theta energy: -22.184
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 402
Temperature: 1.157143
Total energy: -290.617156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.617156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.680952 (E_RNA)
where:
Base-Base interactions energy: -218.228
where: short stacking energy: -81.809
Base-Backbone interact. energy: -0.500
local terms energy: -71.953664
where:
bonds (distance) C4'-P energy: -9.919
bonds (distance) P-C4' energy: -18.113
flat angles C4'-P-C4' energy: -15.501
flat angles P-C4'-P energy: -10.210
tors. eta vs tors. theta energy: -18.211
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: 4
=====================================
Write number: 402
Temperature: 1.221429
Total energy: -283.795582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.795582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.929824 (E_RNA)
where:
Base-Base interactions energy: -202.754
where: short stacking energy: -73.668
Base-Backbone interact. energy: -0.612
local terms energy: -80.563271
where:
bonds (distance) C4'-P energy: -16.951
bonds (distance) P-C4' energy: -17.419
flat angles C4'-P-C4' energy: -20.169
flat angles P-C4'-P energy: -7.527
tors. eta vs tors. theta energy: -18.497
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: 5
=====================================
Write number: 402
Temperature: 1.285714
Total energy: -282.000548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.000548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.060563 (E_RNA)
where:
Base-Base interactions energy: -201.237
where: short stacking energy: -72.049
Base-Backbone interact. energy: -0.387
local terms energy: -80.436561
where:
bonds (distance) C4'-P energy: -11.937
bonds (distance) P-C4' energy: -20.022
flat angles C4'-P-C4' energy: -19.475
flat angles P-C4'-P energy: -9.146
tors. eta vs tors. theta energy: -19.857
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: 402
Temperature: 1.350000
Total energy: -254.387217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.387217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.570356 (E_RNA)
where:
Base-Base interactions energy: -183.827
where: short stacking energy: -59.307
Base-Backbone interact. energy: 0.649
local terms energy: -71.391867
where:
bonds (distance) C4'-P energy: -16.583
bonds (distance) P-C4' energy: -17.390
flat angles C4'-P-C4' energy: -13.205
flat angles P-C4'-P energy: -9.995
tors. eta vs tors. theta energy: -14.220
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: 1, replica: 7
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -338.677963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.677963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.763980 (E_RNA)
where:
Base-Base interactions energy: -238.029
where: short stacking energy: -102.595
Base-Backbone interact. energy: 0.370
local terms energy: -101.105556
where:
bonds (distance) C4'-P energy: -19.968
bonds (distance) P-C4' energy: -18.889
flat angles C4'-P-C4' energy: -20.241
flat angles P-C4'-P energy: -16.298
tors. eta vs tors. theta energy: -25.710
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: 2
=====================================
Write number: 403
Temperature: 0.964286
Total energy: -322.320588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.320588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.396424 (E_RNA)
where:
Base-Base interactions energy: -230.927
where: short stacking energy: -96.117
Base-Backbone interact. energy: -0.952
local terms energy: -90.517697
where:
bonds (distance) C4'-P energy: -15.563
bonds (distance) P-C4' energy: -20.151
flat angles C4'-P-C4' energy: -19.116
flat angles P-C4'-P energy: -12.798
tors. eta vs tors. theta energy: -22.890
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 403
Temperature: 1.028571
Total energy: -317.469410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.469410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.554331 (E_RNA)
where:
Base-Base interactions energy: -223.703
where: short stacking energy: -86.737
Base-Backbone interact. energy: -0.573
local terms energy: -93.278506
where:
bonds (distance) C4'-P energy: -17.840
bonds (distance) P-C4' energy: -21.265
flat angles C4'-P-C4' energy: -20.832
flat angles P-C4'-P energy: -12.713
tors. eta vs tors. theta energy: -20.628
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: 3
=====================================
Write number: 403
Temperature: 1.092857
Total energy: -297.545257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.545257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.587510 (E_RNA)
where:
Base-Base interactions energy: -215.930
where: short stacking energy: -78.317
Base-Backbone interact. energy: -0.602
local terms energy: -81.054885
where:
bonds (distance) C4'-P energy: -14.306
bonds (distance) P-C4' energy: -17.518
flat angles C4'-P-C4' energy: -16.064
flat angles P-C4'-P energy: -14.073
tors. eta vs tors. theta energy: -19.094
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: 403
Temperature: 1.157143
Total energy: -301.912314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.912314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.959592 (E_RNA)
where:
Base-Base interactions energy: -221.145
where: short stacking energy: -83.725
Base-Backbone interact. energy: -0.435
local terms energy: -80.379350
where:
bonds (distance) C4'-P energy: -14.598
bonds (distance) P-C4' energy: -19.662
flat angles C4'-P-C4' energy: -14.770
flat angles P-C4'-P energy: -12.150
tors. eta vs tors. theta energy: -19.199
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 403
Temperature: 1.221429
Total energy: -293.010606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.010606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.402520 (E_RNA)
where:
Base-Base interactions energy: -206.191
where: short stacking energy: -79.260
Base-Backbone interact. energy: -0.937
local terms energy: -86.274012
where:
bonds (distance) C4'-P energy: -16.284
bonds (distance) P-C4' energy: -18.163
flat angles C4'-P-C4' energy: -15.231
flat angles P-C4'-P energy: -14.543
tors. eta vs tors. theta energy: -22.053
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 403
Temperature: 1.285714
Total energy: -285.374742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.374742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.840590 (E_RNA)
where:
Base-Base interactions energy: -202.786
where: short stacking energy: -84.016
Base-Backbone interact. energy: 1.151
local terms energy: -84.205603
where:
bonds (distance) C4'-P energy: -18.225
bonds (distance) P-C4' energy: -13.987
flat angles C4'-P-C4' energy: -14.016
flat angles P-C4'-P energy: -15.015
tors. eta vs tors. theta energy: -22.963
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 403
Temperature: 1.350000
Total energy: -258.463080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.463080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.566610 (E_RNA)
where:
Base-Base interactions energy: -181.953
where: short stacking energy: -66.326
Base-Backbone interact. energy: -0.288
local terms energy: -76.326223
where:
bonds (distance) C4'-P energy: -15.395
bonds (distance) P-C4' energy: -18.337
flat angles C4'-P-C4' energy: -14.964
flat angles P-C4'-P energy: -14.757
tors. eta vs tors. theta energy: -12.874
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: 1, replica: 7
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -346.470723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.470723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.470723 (E_RNA)
where:
Base-Base interactions energy: -246.450
where: short stacking energy: -103.242
Base-Backbone interact. energy: 0.427
local terms energy: -100.447750
where:
bonds (distance) C4'-P energy: -15.630
bonds (distance) P-C4' energy: -23.243
flat angles C4'-P-C4' energy: -20.384
flat angles P-C4'-P energy: -15.579
tors. eta vs tors. theta energy: -25.611
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 404
Temperature: 0.964286
Total energy: -324.958314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.958314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.984179 (E_RNA)
where:
Base-Base interactions energy: -237.139
where: short stacking energy: -95.092
Base-Backbone interact. energy: -0.692
local terms energy: -87.153120
where:
bonds (distance) C4'-P energy: -14.164
bonds (distance) P-C4' energy: -17.579
flat angles C4'-P-C4' energy: -18.723
flat angles P-C4'-P energy: -14.291
tors. eta vs tors. theta energy: -22.397
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: 6
=====================================
Write number: 404
Temperature: 1.028571
Total energy: -314.365594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.365594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.612064 (E_RNA)
where:
Base-Base interactions energy: -226.611
where: short stacking energy: -93.228
Base-Backbone interact. energy: 0.831
local terms energy: -88.831535
where:
bonds (distance) C4'-P energy: -14.836
bonds (distance) P-C4' energy: -22.149
flat angles C4'-P-C4' energy: -17.701
flat angles P-C4'-P energy: -13.978
tors. eta vs tors. theta energy: -20.168
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 404
Temperature: 1.092857
Total energy: -298.489996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.489996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.621085 (E_RNA)
where:
Base-Base interactions energy: -231.222
where: short stacking energy: -80.326
Base-Backbone interact. energy: -0.532
local terms energy: -66.867188
where:
bonds (distance) C4'-P energy: -11.216
bonds (distance) P-C4' energy: -16.404
flat angles C4'-P-C4' energy: -7.561
flat angles P-C4'-P energy: -10.073
tors. eta vs tors. theta energy: -21.613
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: 4
=====================================
Write number: 404
Temperature: 1.157143
Total energy: -290.638001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.638001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.763422 (E_RNA)
where:
Base-Base interactions energy: -218.352
where: short stacking energy: -84.625
Base-Backbone interact. energy: 1.553
local terms energy: -73.963755
where:
bonds (distance) C4'-P energy: -15.850
bonds (distance) P-C4' energy: -15.784
flat angles C4'-P-C4' energy: -19.390
flat angles P-C4'-P energy: -6.149
tors. eta vs tors. theta energy: -16.792
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: 404
Temperature: 1.221429
Total energy: -304.362656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.362656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.484212 (E_RNA)
where:
Base-Base interactions energy: -220.975
where: short stacking energy: -84.625
Base-Backbone interact. energy: -0.443
local terms energy: -83.065585
where:
bonds (distance) C4'-P energy: -13.296
bonds (distance) P-C4' energy: -19.383
flat angles C4'-P-C4' energy: -21.951
flat angles P-C4'-P energy: -9.408
tors. eta vs tors. theta energy: -19.028
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: 1
=====================================
Write number: 404
Temperature: 1.285714
Total energy: -260.827277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.827277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.060194 (E_RNA)
where:
Base-Base interactions energy: -181.736
where: short stacking energy: -70.339
Base-Backbone interact. energy: -0.372
local terms energy: -78.951706
where:
bonds (distance) C4'-P energy: -20.428
bonds (distance) P-C4' energy: -16.534
flat angles C4'-P-C4' energy: -14.265
flat angles P-C4'-P energy: -11.105
tors. eta vs tors. theta energy: -16.620
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 404
Temperature: 1.350000
Total energy: -272.953135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.953135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.029921 (E_RNA)
where:
Base-Base interactions energy: -190.430
where: short stacking energy: -73.848
Base-Backbone interact. energy: -0.342
local terms energy: -82.258208
where:
bonds (distance) C4'-P energy: -15.920
bonds (distance) P-C4' energy: -19.915
flat angles C4'-P-C4' energy: -14.232
flat angles P-C4'-P energy: -13.164
tors. eta vs tors. theta energy: -19.027
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: 7
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -329.467368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.467368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.490471 (E_RNA)
where:
Base-Base interactions energy: -234.900
where: short stacking energy: -91.823
Base-Backbone interact. energy: 0.100
local terms energy: -94.690887
where:
bonds (distance) C4'-P energy: -17.149
bonds (distance) P-C4' energy: -18.552
flat angles C4'-P-C4' energy: -22.376
flat angles P-C4'-P energy: -12.598
tors. eta vs tors. theta energy: -24.016
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: 2
=====================================
Write number: 405
Temperature: 0.964286
Total energy: -319.785598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.785598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.917337 (E_RNA)
where:
Base-Base interactions energy: -226.953
where: short stacking energy: -89.894
Base-Backbone interact. energy: 0.022
local terms energy: -92.985957
where:
bonds (distance) C4'-P energy: -19.579
bonds (distance) P-C4' energy: -21.250
flat angles C4'-P-C4' energy: -20.298
flat angles P-C4'-P energy: -8.127
tors. eta vs tors. theta energy: -23.732
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 405
Temperature: 1.028571
Total energy: -303.667473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.667473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.016409 (E_RNA)
where:
Base-Base interactions energy: -221.045
where: short stacking energy: -87.748
Base-Backbone interact. energy: -1.109
local terms energy: -81.862414
where:
bonds (distance) C4'-P energy: -18.386
bonds (distance) P-C4' energy: -15.548
flat angles C4'-P-C4' energy: -12.935
flat angles P-C4'-P energy: -15.818
tors. eta vs tors. theta energy: -19.176
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 405
Temperature: 1.092857
Total energy: -297.831734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.831734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.067649 (E_RNA)
where:
Base-Base interactions energy: -205.127
where: short stacking energy: -77.722
Base-Backbone interact. energy: -1.318
local terms energy: -91.621939
where:
bonds (distance) C4'-P energy: -20.113
bonds (distance) P-C4' energy: -22.295
flat angles C4'-P-C4' energy: -17.440
flat angles P-C4'-P energy: -11.442
tors. eta vs tors. theta energy: -20.332
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: 3
=====================================
Write number: 405
Temperature: 1.157143
Total energy: -304.997802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.997802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.157495 (E_RNA)
where:
Base-Base interactions energy: -221.993
where: short stacking energy: -89.344
Base-Backbone interact. energy: -0.562
local terms energy: -82.602520
where:
bonds (distance) C4'-P energy: -18.801
bonds (distance) P-C4' energy: -20.902
flat angles C4'-P-C4' energy: -8.392
flat angles P-C4'-P energy: -9.607
tors. eta vs tors. theta energy: -24.901
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: 8
=====================================
Write number: 405
Temperature: 1.221429
Total energy: -285.139944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.139944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.357094 (E_RNA)
where:
Base-Base interactions energy: -203.042
where: short stacking energy: -77.229
Base-Backbone interact. energy: -0.842
local terms energy: -81.472441
where:
bonds (distance) C4'-P energy: -17.215
bonds (distance) P-C4' energy: -19.764
flat angles C4'-P-C4' energy: -15.493
flat angles P-C4'-P energy: -11.896
tors. eta vs tors. theta energy: -17.104
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: 1
=====================================
Write number: 405
Temperature: 1.285714
Total energy: -279.908816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.908816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.012422 (E_RNA)
where:
Base-Base interactions energy: -193.430
where: short stacking energy: -68.256
Base-Backbone interact. energy: 2.382
local terms energy: -88.964688
where:
bonds (distance) C4'-P energy: -20.828
bonds (distance) P-C4' energy: -19.375
flat angles C4'-P-C4' energy: -16.798
flat angles P-C4'-P energy: -16.546
tors. eta vs tors. theta energy: -15.417
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: 8, replica: 5
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -293.238236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.238236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.446180 (E_RNA)
where:
Base-Base interactions energy: -212.837
where: short stacking energy: -76.400
Base-Backbone interact. energy: 0.054
local terms energy: -80.663571
where:
bonds (distance) C4'-P energy: -9.079
bonds (distance) P-C4' energy: -19.917
flat angles C4'-P-C4' energy: -15.910
flat angles P-C4'-P energy: -17.204
tors. eta vs tors. theta energy: -18.554
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: 1, replica: 2
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -334.034496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.034496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.087036 (E_RNA)
where:
Base-Base interactions energy: -247.386
where: short stacking energy: -97.089
Base-Backbone interact. energy: -0.649
local terms energy: -86.052088
where:
bonds (distance) C4'-P energy: -18.980
bonds (distance) P-C4' energy: -14.696
flat angles C4'-P-C4' energy: -22.844
flat angles P-C4'-P energy: -4.477
tors. eta vs tors. theta energy: -25.054
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 406
Temperature: 0.964286
Total energy: -316.756552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.756552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.834208 (E_RNA)
where:
Base-Base interactions energy: -233.527
where: short stacking energy: -90.764
Base-Backbone interact. energy: -0.550
local terms energy: -82.757182
where:
bonds (distance) C4'-P energy: -10.652
bonds (distance) P-C4' energy: -19.549
flat angles C4'-P-C4' energy: -18.963
flat angles P-C4'-P energy: -12.402
tors. eta vs tors. theta energy: -21.192
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 406
Temperature: 1.028571
Total energy: -309.991796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.991796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.174049 (E_RNA)
where:
Base-Base interactions energy: -224.521
where: short stacking energy: -91.704
Base-Backbone interact. energy: 0.598
local terms energy: -86.251077
where:
bonds (distance) C4'-P energy: -17.092
bonds (distance) P-C4' energy: -15.232
flat angles C4'-P-C4' energy: -18.455
flat angles P-C4'-P energy: -14.223
tors. eta vs tors. theta energy: -21.249
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 406
Temperature: 1.092857
Total energy: -292.586921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.586921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.628216 (E_RNA)
where:
Base-Base interactions energy: -214.363
where: short stacking energy: -76.713
Base-Backbone interact. energy: -0.022
local terms energy: -78.243686
where:
bonds (distance) C4'-P energy: -15.282
bonds (distance) P-C4' energy: -17.686
flat angles C4'-P-C4' energy: -16.992
flat angles P-C4'-P energy: -13.412
tors. eta vs tors. theta energy: -14.872
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: 8
=====================================
Write number: 406
Temperature: 1.157143
Total energy: -305.828093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.828093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.137890 (E_RNA)
where:
Base-Base interactions energy: -223.786
where: short stacking energy: -83.705
Base-Backbone interact. energy: -0.413
local terms energy: -81.938704
where:
bonds (distance) C4'-P energy: -14.128
bonds (distance) P-C4' energy: -14.427
flat angles C4'-P-C4' energy: -18.456
flat angles P-C4'-P energy: -12.447
tors. eta vs tors. theta energy: -22.480
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 406
Temperature: 1.221429
Total energy: -295.823697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.823697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.871476 (E_RNA)
where:
Base-Base interactions energy: -211.865
where: short stacking energy: -81.269
Base-Backbone interact. energy: -0.330
local terms energy: -83.676590
where:
bonds (distance) C4'-P energy: -15.771
bonds (distance) P-C4' energy: -18.327
flat angles C4'-P-C4' energy: -16.835
flat angles P-C4'-P energy: -11.492
tors. eta vs tors. theta energy: -21.252
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: 1
=====================================
Write number: 406
Temperature: 1.285714
Total energy: -275.154591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.154591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.386267 (E_RNA)
where:
Base-Base interactions energy: -205.790
where: short stacking energy: -71.609
Base-Backbone interact. energy: -0.814
local terms energy: -68.782161
where:
bonds (distance) C4'-P energy: -17.377
bonds (distance) P-C4' energy: -9.341
flat angles C4'-P-C4' energy: -13.711
flat angles P-C4'-P energy: -9.053
tors. eta vs tors. theta energy: -19.299
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: 8, replica: 5
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -273.055686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.055686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.154720 (E_RNA)
where:
Base-Base interactions energy: -188.213
where: short stacking energy: -71.988
Base-Backbone interact. energy: -0.451
local terms energy: -84.491328
where:
bonds (distance) C4'-P energy: -16.179
bonds (distance) P-C4' energy: -21.801
flat angles C4'-P-C4' energy: -17.614
flat angles P-C4'-P energy: -12.679
tors. eta vs tors. theta energy: -16.218
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: 1, replica: 2
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -332.064077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.064077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.098586 (E_RNA)
where:
Base-Base interactions energy: -242.931
where: short stacking energy: -101.058
Base-Backbone interact. energy: -0.635
local terms energy: -88.532382
where:
bonds (distance) C4'-P energy: -17.625
bonds (distance) P-C4' energy: -20.938
flat angles C4'-P-C4' energy: -19.078
flat angles P-C4'-P energy: -6.379
tors. eta vs tors. theta energy: -24.512
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 407
Temperature: 0.964286
Total energy: -325.049230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.049230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.446391 (E_RNA)
where:
Base-Base interactions energy: -233.360
where: short stacking energy: -98.747
Base-Backbone interact. energy: -0.494
local terms energy: -91.591716
where:
bonds (distance) C4'-P energy: -13.486
bonds (distance) P-C4' energy: -18.614
flat angles C4'-P-C4' energy: -20.695
flat angles P-C4'-P energy: -13.990
tors. eta vs tors. theta energy: -24.808
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 407
Temperature: 1.028571
Total energy: -314.205530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.205530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.477370 (E_RNA)
where:
Base-Base interactions energy: -223.934
where: short stacking energy: -87.522
Base-Backbone interact. energy: 0.746
local terms energy: -91.289801
where:
bonds (distance) C4'-P energy: -19.184
bonds (distance) P-C4' energy: -17.916
flat angles C4'-P-C4' energy: -20.768
flat angles P-C4'-P energy: -10.647
tors. eta vs tors. theta energy: -22.776
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 407
Temperature: 1.092857
Total energy: -320.158583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.158583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.461665 (E_RNA)
where:
Base-Base interactions energy: -236.269
where: short stacking energy: -97.900
Base-Backbone interact. energy: -0.063
local terms energy: -84.130110
where:
bonds (distance) C4'-P energy: -18.122
bonds (distance) P-C4' energy: -13.438
flat angles C4'-P-C4' energy: -17.955
flat angles P-C4'-P energy: -11.425
tors. eta vs tors. theta energy: -23.191
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: 6
=====================================
Write number: 407
Temperature: 1.157143
Total energy: -286.580483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.580483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.661098 (E_RNA)
where:
Base-Base interactions energy: -203.541
where: short stacking energy: -78.153
Base-Backbone interact. energy: -0.457
local terms energy: -82.663087
where:
bonds (distance) C4'-P energy: -17.547
bonds (distance) P-C4' energy: -15.754
flat angles C4'-P-C4' energy: -21.931
flat angles P-C4'-P energy: -10.810
tors. eta vs tors. theta energy: -16.621
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 407
Temperature: 1.221429
Total energy: -275.108637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.108637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.260172 (E_RNA)
where:
Base-Base interactions energy: -205.890
where: short stacking energy: -71.393
Base-Backbone interact. energy: -0.206
local terms energy: -69.163894
where:
bonds (distance) C4'-P energy: -14.190
bonds (distance) P-C4' energy: -9.638
flat angles C4'-P-C4' energy: -16.209
flat angles P-C4'-P energy: -9.667
tors. eta vs tors. theta energy: -19.459
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: 407
Temperature: 1.285714
Total energy: -283.383001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.383001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.452045 (E_RNA)
where:
Base-Base interactions energy: -209.630
where: short stacking energy: -78.162
Base-Backbone interact. energy: -0.323
local terms energy: -73.498474
where:
bonds (distance) C4'-P energy: -18.784
bonds (distance) P-C4' energy: -8.881
flat angles C4'-P-C4' energy: -9.450
flat angles P-C4'-P energy: -15.838
tors. eta vs tors. theta energy: -20.545
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -259.995960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.995960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.340334 (E_RNA)
where:
Base-Base interactions energy: -183.958
where: short stacking energy: -70.893
Base-Backbone interact. energy: -0.372
local terms energy: -76.009679
where:
bonds (distance) C4'-P energy: -18.081
bonds (distance) P-C4' energy: -18.476
flat angles C4'-P-C4' energy: -16.282
flat angles P-C4'-P energy: -11.170
tors. eta vs tors. theta energy: -12.000
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -335.755146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.755146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.755146 (E_RNA)
where:
Base-Base interactions energy: -243.293
where: short stacking energy: -98.007
Base-Backbone interact. energy: -0.833
local terms energy: -91.629687
where:
bonds (distance) C4'-P energy: -17.396
bonds (distance) P-C4' energy: -18.857
flat angles C4'-P-C4' energy: -18.579
flat angles P-C4'-P energy: -12.617
tors. eta vs tors. theta energy: -24.181
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 408
Temperature: 0.964286
Total energy: -323.345411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.345411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.486857 (E_RNA)
where:
Base-Base interactions energy: -234.269
where: short stacking energy: -97.711
Base-Backbone interact. energy: -0.594
local terms energy: -88.623534
where:
bonds (distance) C4'-P energy: -16.247
bonds (distance) P-C4' energy: -16.920
flat angles C4'-P-C4' energy: -19.542
flat angles P-C4'-P energy: -14.700
tors. eta vs tors. theta energy: -21.214
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: 8
=====================================
Write number: 408
Temperature: 1.028571
Total energy: -326.970177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.970177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.030150 (E_RNA)
where:
Base-Base interactions energy: -231.069
where: short stacking energy: -91.084
Base-Backbone interact. energy: -0.922
local terms energy: -95.038970
where:
bonds (distance) C4'-P energy: -16.417
bonds (distance) P-C4' energy: -22.781
flat angles C4'-P-C4' energy: -18.749
flat angles P-C4'-P energy: -14.859
tors. eta vs tors. theta energy: -22.233
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: 408
Temperature: 1.092857
Total energy: -305.403530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.403530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.698386 (E_RNA)
where:
Base-Base interactions energy: -213.074
where: short stacking energy: -80.417
Base-Backbone interact. energy: -0.699
local terms energy: -91.925365
where:
bonds (distance) C4'-P energy: -14.156
bonds (distance) P-C4' energy: -23.552
flat angles C4'-P-C4' energy: -19.463
flat angles P-C4'-P energy: -10.729
tors. eta vs tors. theta energy: -24.025
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 408
Temperature: 1.157143
Total energy: -297.363354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.363354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.419828 (E_RNA)
where:
Base-Base interactions energy: -213.221
where: short stacking energy: -77.763
Base-Backbone interact. energy: 0.166
local terms energy: -84.365035
where:
bonds (distance) C4'-P energy: -16.595
bonds (distance) P-C4' energy: -18.122
flat angles C4'-P-C4' energy: -16.892
flat angles P-C4'-P energy: -12.371
tors. eta vs tors. theta energy: -20.386
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 408
Temperature: 1.221429
Total energy: -290.425838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.425838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.575004 (E_RNA)
where:
Base-Base interactions energy: -211.445
where: short stacking energy: -86.616
Base-Backbone interact. energy: -0.654
local terms energy: -78.476276
where:
bonds (distance) C4'-P energy: -8.589
bonds (distance) P-C4' energy: -20.060
flat angles C4'-P-C4' energy: -18.373
flat angles P-C4'-P energy: -14.481
tors. eta vs tors. theta energy: -16.974
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: 408
Temperature: 1.285714
Total energy: -269.078837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.078837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.288372 (E_RNA)
where:
Base-Base interactions energy: -200.746
where: short stacking energy: -80.105
Base-Backbone interact. energy: -0.303
local terms energy: -68.238674
where:
bonds (distance) C4'-P energy: -8.392
bonds (distance) P-C4' energy: -14.589
flat angles C4'-P-C4' energy: -17.222
flat angles P-C4'-P energy: -8.679
tors. eta vs tors. theta energy: -19.357
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -273.701033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.701033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.071918 (E_RNA)
where:
Base-Base interactions energy: -199.050
where: short stacking energy: -73.532
Base-Backbone interact. energy: 0.518
local terms energy: -75.539755
where:
bonds (distance) C4'-P energy: -19.003
bonds (distance) P-C4' energy: -12.656
flat angles C4'-P-C4' energy: -16.069
flat angles P-C4'-P energy: -8.779
tors. eta vs tors. theta energy: -19.031
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: 7
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -338.474864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.474864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.502088 (E_RNA)
where:
Base-Base interactions energy: -241.549
where: short stacking energy: -100.793
Base-Backbone interact. energy: -0.428
local terms energy: -96.525309
where:
bonds (distance) C4'-P energy: -16.900
bonds (distance) P-C4' energy: -19.793
flat angles C4'-P-C4' energy: -17.881
flat angles P-C4'-P energy: -16.029
tors. eta vs tors. theta energy: -25.922
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 409
Temperature: 0.964286
Total energy: -328.633689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.633689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.866592 (E_RNA)
where:
Base-Base interactions energy: -233.117
where: short stacking energy: -90.996
Base-Backbone interact. energy: 0.131
local terms energy: -95.880896
where:
bonds (distance) C4'-P energy: -17.623
bonds (distance) P-C4' energy: -19.883
flat angles C4'-P-C4' energy: -18.524
flat angles P-C4'-P energy: -16.877
tors. eta vs tors. theta energy: -22.974
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 409
Temperature: 1.028571
Total energy: -312.589070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.589070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.075408 (E_RNA)
where:
Base-Base interactions energy: -221.117
where: short stacking energy: -96.437
Base-Backbone interact. energy: -0.701
local terms energy: -91.258111
where:
bonds (distance) C4'-P energy: -21.587
bonds (distance) P-C4' energy: -15.233
flat angles C4'-P-C4' energy: -18.432
flat angles P-C4'-P energy: -11.490
tors. eta vs tors. theta energy: -24.516
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 409
Temperature: 1.092857
Total energy: -296.544986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.544986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.578260 (E_RNA)
where:
Base-Base interactions energy: -211.437
where: short stacking energy: -82.273
Base-Backbone interact. energy: -0.480
local terms energy: -84.661324
where:
bonds (distance) C4'-P energy: -15.841
bonds (distance) P-C4' energy: -17.334
flat angles C4'-P-C4' energy: -18.248
flat angles P-C4'-P energy: -13.353
tors. eta vs tors. theta energy: -19.886
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: 5, replica: 1
=====================================
Write number: 409
Temperature: 1.157143
Total energy: -304.962936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.962936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.976749 (E_RNA)
where:
Base-Base interactions energy: -215.122
where: short stacking energy: -83.292
Base-Backbone interact. energy: 0.344
local terms energy: -90.198690
where:
bonds (distance) C4'-P energy: -14.445
bonds (distance) P-C4' energy: -20.192
flat angles C4'-P-C4' energy: -19.883
flat angles P-C4'-P energy: -13.862
tors. eta vs tors. theta energy: -21.817
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: 3
=====================================
Write number: 409
Temperature: 1.221429
Total energy: -291.086317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.086317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.437562 (E_RNA)
where:
Base-Base interactions energy: -211.632
where: short stacking energy: -86.972
Base-Backbone interact. energy: -0.310
local terms energy: -79.495696
where:
bonds (distance) C4'-P energy: -18.275
bonds (distance) P-C4' energy: -16.544
flat angles C4'-P-C4' energy: -13.458
flat angles P-C4'-P energy: -7.311
tors. eta vs tors. theta energy: -23.909
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: 6
=====================================
Write number: 409
Temperature: 1.285714
Total energy: -271.477091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.477091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.551331 (E_RNA)
where:
Base-Base interactions energy: -201.868
where: short stacking energy: -74.196
Base-Backbone interact. energy: -0.323
local terms energy: -69.360121
where:
bonds (distance) C4'-P energy: -16.061
bonds (distance) P-C4' energy: -12.842
flat angles C4'-P-C4' energy: -18.066
flat angles P-C4'-P energy: -11.381
tors. eta vs tors. theta energy: -11.010
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: 5
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -248.204922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.204922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.296886 (E_RNA)
where:
Base-Base interactions energy: -183.318
where: short stacking energy: -71.494
Base-Backbone interact. energy: 1.326
local terms energy: -67.305081
where:
bonds (distance) C4'-P energy: -8.298
bonds (distance) P-C4' energy: -18.132
flat angles C4'-P-C4' energy: -17.319
flat angles P-C4'-P energy: -8.381
tors. eta vs tors. theta energy: -15.175
Dist. restrs. and SS energy: 1.092 (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: 7
=====================================
Write number: 410
Temperature: 0.900000
Total energy: -344.789550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.789550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.843165 (E_RNA)
where:
Base-Base interactions energy: -242.461
where: short stacking energy: -99.652
Base-Backbone interact. energy: -1.027
local terms energy: -101.355111
where:
bonds (distance) C4'-P energy: -16.235
bonds (distance) P-C4' energy: -21.268
flat angles C4'-P-C4' energy: -18.911
flat angles P-C4'-P energy: -16.756
tors. eta vs tors. theta energy: -28.185
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: 2
=====================================
Write number: 410
Temperature: 0.964286
Total energy: -325.474160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.474160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.506805 (E_RNA)
where:
Base-Base interactions energy: -240.018
where: short stacking energy: -99.971
Base-Backbone interact. energy: 0.240
local terms energy: -85.729548
where:
bonds (distance) C4'-P energy: -15.323
bonds (distance) P-C4' energy: -16.417
flat angles C4'-P-C4' energy: -17.923
flat angles P-C4'-P energy: -14.778
tors. eta vs tors. theta energy: -21.288
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 410
Temperature: 1.028571
Total energy: -305.350380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.350380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.401419 (E_RNA)
where:
Base-Base interactions energy: -219.034
where: short stacking energy: -87.751
Base-Backbone interact. energy: -1.781
local terms energy: -84.586035
where:
bonds (distance) C4'-P energy: -17.321
bonds (distance) P-C4' energy: -17.986
flat angles C4'-P-C4' energy: -17.772
flat angles P-C4'-P energy: -14.931
tors. eta vs tors. theta energy: -16.576
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: 410
Temperature: 1.092857
Total energy: -305.926112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.926112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.283580 (E_RNA)
where:
Base-Base interactions energy: -218.505
where: short stacking energy: -87.588
Base-Backbone interact. energy: -0.933
local terms energy: -86.845867
where:
bonds (distance) C4'-P energy: -19.884
bonds (distance) P-C4' energy: -14.050
flat angles C4'-P-C4' energy: -18.180
flat angles P-C4'-P energy: -13.084
tors. eta vs tors. theta energy: -21.647
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 410
Temperature: 1.157143
Total energy: -292.104527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.104527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.489843 (E_RNA)
where:
Base-Base interactions energy: -210.876
where: short stacking energy: -87.466
Base-Backbone interact. energy: -1.630
local terms energy: -79.983957
where:
bonds (distance) C4'-P energy: -10.776
bonds (distance) P-C4' energy: -14.107
flat angles C4'-P-C4' energy: -19.040
flat angles P-C4'-P energy: -12.595
tors. eta vs tors. theta energy: -23.465
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: 6, replica: 1
=====================================
Write number: 410
Temperature: 1.221429
Total energy: -290.242861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.242861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.871924 (E_RNA)
where:
Base-Base interactions energy: -199.896
where: short stacking energy: -74.046
Base-Backbone interact. energy: -1.251
local terms energy: -89.724274
where:
bonds (distance) C4'-P energy: -18.312
bonds (distance) P-C4' energy: -20.802
flat angles C4'-P-C4' energy: -18.837
flat angles P-C4'-P energy: -13.196
tors. eta vs tors. theta energy: -18.577
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 410
Temperature: 1.285714
Total energy: -251.137964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.137964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.852780 (E_RNA)
where:
Base-Base interactions energy: -186.114
where: short stacking energy: -65.585
Base-Backbone interact. energy: -0.863
local terms energy: -64.875317
where:
bonds (distance) C4'-P energy: -9.911
bonds (distance) P-C4' energy: -13.374
flat angles C4'-P-C4' energy: -14.533
flat angles P-C4'-P energy: -11.179
tors. eta vs tors. theta energy: -15.878
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: 8, replica: 5
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -264.781551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.781551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.971343 (E_RNA)
where:
Base-Base interactions energy: -194.872
where: short stacking energy: -68.978
Base-Backbone interact. energy: -0.695
local terms energy: -69.404332
where:
bonds (distance) C4'-P energy: -14.033
bonds (distance) P-C4' energy: -16.854
flat angles C4'-P-C4' energy: -14.072
flat angles P-C4'-P energy: -7.968
tors. eta vs tors. theta energy: -16.478
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: 7
=====================================
Write number: 411
Temperature: 0.900000
Total energy: -332.683764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.683764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.683764 (E_RNA)
where:
Base-Base interactions energy: -238.914
where: short stacking energy: -97.921
Base-Backbone interact. energy: -0.588
local terms energy: -93.181638
where:
bonds (distance) C4'-P energy: -21.421
bonds (distance) P-C4' energy: -20.146
flat angles C4'-P-C4' energy: -19.093
flat angles P-C4'-P energy: -7.788
tors. eta vs tors. theta energy: -24.734
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 411
Temperature: 0.964286
Total energy: -334.865648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.865648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.000701 (E_RNA)
where:
Base-Base interactions energy: -233.445
where: short stacking energy: -97.477
Base-Backbone interact. energy: -0.314
local terms energy: -101.242178
where:
bonds (distance) C4'-P energy: -21.099
bonds (distance) P-C4' energy: -22.028
flat angles C4'-P-C4' energy: -21.331
flat angles P-C4'-P energy: -14.092
tors. eta vs tors. theta energy: -22.692
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: 3, replica: 4
=====================================
Write number: 411
Temperature: 1.028571
Total energy: -312.937560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.937560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.027509 (E_RNA)
where:
Base-Base interactions energy: -221.012
where: short stacking energy: -84.358
Base-Backbone interact. energy: -0.551
local terms energy: -91.464767
where:
bonds (distance) C4'-P energy: -16.863
bonds (distance) P-C4' energy: -21.809
flat angles C4'-P-C4' energy: -19.990
flat angles P-C4'-P energy: -12.403
tors. eta vs tors. theta energy: -20.399
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: 8
=====================================
Write number: 411
Temperature: 1.092857
Total energy: -326.248690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.248690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.286800 (E_RNA)
where:
Base-Base interactions energy: -230.995
where: short stacking energy: -92.293
Base-Backbone interact. energy: -0.481
local terms energy: -94.810602
where:
bonds (distance) C4'-P energy: -22.912
bonds (distance) P-C4' energy: -17.854
flat angles C4'-P-C4' energy: -17.498
flat angles P-C4'-P energy: -16.786
tors. eta vs tors. theta energy: -19.760
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: 3
=====================================
Write number: 411
Temperature: 1.157143
Total energy: -303.512602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.512602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.541057 (E_RNA)
where:
Base-Base interactions energy: -217.635
where: short stacking energy: -85.498
Base-Backbone interact. energy: -0.854
local terms energy: -85.051514
where:
bonds (distance) C4'-P energy: -19.369
bonds (distance) P-C4' energy: -16.607
flat angles C4'-P-C4' energy: -18.081
flat angles P-C4'-P energy: -9.824
tors. eta vs tors. theta energy: -21.171
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: 6
=====================================
Write number: 411
Temperature: 1.221429
Total energy: -282.620983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.620983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.668995 (E_RNA)
where:
Base-Base interactions energy: -214.469
where: short stacking energy: -81.979
Base-Backbone interact. energy: -0.541
local terms energy: -67.658678
where:
bonds (distance) C4'-P energy: -14.295
bonds (distance) P-C4' energy: -14.405
flat angles C4'-P-C4' energy: -17.424
flat angles P-C4'-P energy: -7.294
tors. eta vs tors. theta energy: -14.241
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: 1
=====================================
Write number: 411
Temperature: 1.285714
Total energy: -281.322023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.322023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.363403 (E_RNA)
where:
Base-Base interactions energy: -202.004
where: short stacking energy: -79.473
Base-Backbone interact. energy: -1.765
local terms energy: -77.594562
where:
bonds (distance) C4'-P energy: -15.352
bonds (distance) P-C4' energy: -12.163
flat angles C4'-P-C4' energy: -20.255
flat angles P-C4'-P energy: -13.137
tors. eta vs tors. theta energy: -16.688
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: 5
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -278.212475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.212475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.347594 (E_RNA)
where:
Base-Base interactions energy: -211.675
where: short stacking energy: -80.478
Base-Backbone interact. energy: -0.394
local terms energy: -66.278146
where:
bonds (distance) C4'-P energy: -11.888
bonds (distance) P-C4' energy: -13.306
flat angles C4'-P-C4' energy: -13.554
flat angles P-C4'-P energy: -6.386
tors. eta vs tors. theta energy: -21.144
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: 2
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -325.814707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.814707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.883020 (E_RNA)
where:
Base-Base interactions energy: -232.454
where: short stacking energy: -95.166
Base-Backbone interact. energy: 1.400
local terms energy: -94.828815
where:
bonds (distance) C4'-P energy: -16.426
bonds (distance) P-C4' energy: -17.851
flat angles C4'-P-C4' energy: -21.117
flat angles P-C4'-P energy: -16.873
tors. eta vs tors. theta energy: -22.562
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: 7
=====================================
Write number: 412
Temperature: 0.964286
Total energy: -327.949039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.949039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.973595 (E_RNA)
where:
Base-Base interactions energy: -233.850
where: short stacking energy: -87.057
Base-Backbone interact. energy: -1.218
local terms energy: -92.906428
where:
bonds (distance) C4'-P energy: -16.941
bonds (distance) P-C4' energy: -18.389
flat angles C4'-P-C4' energy: -24.289
flat angles P-C4'-P energy: -9.777
tors. eta vs tors. theta energy: -23.510
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: 412
Temperature: 1.028571
Total energy: -316.385551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.385551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.406348 (E_RNA)
where:
Base-Base interactions energy: -228.326
where: short stacking energy: -87.472
Base-Backbone interact. energy: -0.212
local terms energy: -87.868605
where:
bonds (distance) C4'-P energy: -16.033
bonds (distance) P-C4' energy: -19.526
flat angles C4'-P-C4' energy: -23.328
flat angles P-C4'-P energy: -8.144
tors. eta vs tors. theta energy: -20.839
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: 4
=====================================
Write number: 412
Temperature: 1.092857
Total energy: -308.086024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.086024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.268654 (E_RNA)
where:
Base-Base interactions energy: -219.233
where: short stacking energy: -86.485
Base-Backbone interact. energy: -0.764
local terms energy: -88.271735
where:
bonds (distance) C4'-P energy: -17.946
bonds (distance) P-C4' energy: -20.017
flat angles C4'-P-C4' energy: -14.621
flat angles P-C4'-P energy: -15.021
tors. eta vs tors. theta energy: -20.667
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: 412
Temperature: 1.157143
Total energy: -298.646010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.646010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.755353 (E_RNA)
where:
Base-Base interactions energy: -212.545
where: short stacking energy: -84.006
Base-Backbone interact. energy: -0.219
local terms energy: -85.992025
where:
bonds (distance) C4'-P energy: -17.603
bonds (distance) P-C4' energy: -19.696
flat angles C4'-P-C4' energy: -16.382
flat angles P-C4'-P energy: -11.395
tors. eta vs tors. theta energy: -20.915
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: 412
Temperature: 1.221429
Total energy: -253.222762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.222762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.549750 (E_RNA)
where:
Base-Base interactions energy: -186.970
where: short stacking energy: -65.312
Base-Backbone interact. energy: -0.655
local terms energy: -65.924826
where:
bonds (distance) C4'-P energy: -12.990
bonds (distance) P-C4' energy: -18.349
flat angles C4'-P-C4' energy: -12.812
flat angles P-C4'-P energy: -12.255
tors. eta vs tors. theta energy: -9.519
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: 5
=====================================
Write number: 412
Temperature: 1.285714
Total energy: -263.751667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.751667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.861981 (E_RNA)
where:
Base-Base interactions energy: -190.238
where: short stacking energy: -66.037
Base-Backbone interact. energy: -1.485
local terms energy: -72.139264
where:
bonds (distance) C4'-P energy: -16.379
bonds (distance) P-C4' energy: -13.214
flat angles C4'-P-C4' energy: -21.550
flat angles P-C4'-P energy: -5.317
tors. eta vs tors. theta energy: -15.679
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: 1
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -278.549327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.549327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.963401 (E_RNA)
where:
Base-Base interactions energy: -205.840
where: short stacking energy: -75.124
Base-Backbone interact. energy: -0.338
local terms energy: -72.785992
where:
bonds (distance) C4'-P energy: -8.348
bonds (distance) P-C4' energy: -14.891
flat angles C4'-P-C4' energy: -17.410
flat angles P-C4'-P energy: -9.073
tors. eta vs tors. theta energy: -23.064
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: 1, replica: 2
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -333.484418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.484418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.546997 (E_RNA)
where:
Base-Base interactions energy: -242.942
where: short stacking energy: -99.301
Base-Backbone interact. energy: -0.258
local terms energy: -90.347004
where:
bonds (distance) C4'-P energy: -14.094
bonds (distance) P-C4' energy: -20.387
flat angles C4'-P-C4' energy: -18.615
flat angles P-C4'-P energy: -13.575
tors. eta vs tors. theta energy: -23.676
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 413
Temperature: 0.964286
Total energy: -318.483977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.483977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.543801 (E_RNA)
where:
Base-Base interactions energy: -234.191
where: short stacking energy: -94.041
Base-Backbone interact. energy: -0.122
local terms energy: -84.230786
where:
bonds (distance) C4'-P energy: -16.637
bonds (distance) P-C4' energy: -14.457
flat angles C4'-P-C4' energy: -20.091
flat angles P-C4'-P energy: -11.225
tors. eta vs tors. theta energy: -21.822
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: 413
Temperature: 1.028571
Total energy: -318.623276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.623276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.725281 (E_RNA)
where:
Base-Base interactions energy: -228.338
where: short stacking energy: -92.462
Base-Backbone interact. energy: -0.864
local terms energy: -89.522590
where:
bonds (distance) C4'-P energy: -19.024
bonds (distance) P-C4' energy: -15.101
flat angles C4'-P-C4' energy: -20.285
flat angles P-C4'-P energy: -9.468
tors. eta vs tors. theta energy: -25.644
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: 3
=====================================
Write number: 413
Temperature: 1.092857
Total energy: -321.349435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.349435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.388357 (E_RNA)
where:
Base-Base interactions energy: -233.672
where: short stacking energy: -87.752
Base-Backbone interact. energy: 0.089
local terms energy: -87.805123
where:
bonds (distance) C4'-P energy: -21.815
bonds (distance) P-C4' energy: -14.818
flat angles C4'-P-C4' energy: -19.083
flat angles P-C4'-P energy: -10.929
tors. eta vs tors. theta energy: -21.160
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: 4
=====================================
Write number: 413
Temperature: 1.157143
Total energy: -307.863110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.863110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.912824 (E_RNA)
where:
Base-Base interactions energy: -216.623
where: short stacking energy: -82.347
Base-Backbone interact. energy: -0.477
local terms energy: -90.812637
where:
bonds (distance) C4'-P energy: -17.577
bonds (distance) P-C4' energy: -18.809
flat angles C4'-P-C4' energy: -17.779
flat angles P-C4'-P energy: -13.970
tors. eta vs tors. theta energy: -22.678
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: 5
=====================================
Write number: 413
Temperature: 1.221429
Total energy: -277.158457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.158457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.212403 (E_RNA)
where:
Base-Base interactions energy: -211.108
where: short stacking energy: -80.819
Base-Backbone interact. energy: -0.440
local terms energy: -65.664484
where:
bonds (distance) C4'-P energy: -11.799
bonds (distance) P-C4' energy: -9.368
flat angles C4'-P-C4' energy: -17.652
flat angles P-C4'-P energy: -9.777
tors. eta vs tors. theta energy: -17.069
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 413
Temperature: 1.285714
Total energy: -277.541142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.541142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.700256 (E_RNA)
where:
Base-Base interactions energy: -195.661
where: short stacking energy: -76.608
Base-Backbone interact. energy: -0.427
local terms energy: -81.612485
where:
bonds (distance) C4'-P energy: -17.091
bonds (distance) P-C4' energy: -23.886
flat angles C4'-P-C4' energy: -17.287
flat angles P-C4'-P energy: -11.242
tors. eta vs tors. theta energy: -12.107
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: 8, replica: 1
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -279.822660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.822660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.065855 (E_RNA)
where:
Base-Base interactions energy: -195.118
where: short stacking energy: -73.562
Base-Backbone interact. energy: 2.229
local terms energy: -87.177386
where:
bonds (distance) C4'-P energy: -15.956
bonds (distance) P-C4' energy: -18.348
flat angles C4'-P-C4' energy: -17.250
flat angles P-C4'-P energy: -16.055
tors. eta vs tors. theta energy: -19.568
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: 1, replica: 8
=====================================
Write number: 414
Temperature: 0.900000
Total energy: -332.093626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.093626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.440613 (E_RNA)
where:
Base-Base interactions energy: -232.892
where: short stacking energy: -91.716
Base-Backbone interact. energy: -0.657
local terms energy: -98.891699
where:
bonds (distance) C4'-P energy: -23.085
bonds (distance) P-C4' energy: -18.986
flat angles C4'-P-C4' energy: -19.942
flat angles P-C4'-P energy: -16.021
tors. eta vs tors. theta energy: -20.857
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: 2, replica: 2
=====================================
Write number: 414
Temperature: 0.964286
Total energy: -333.576413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.576413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.645762 (E_RNA)
where:
Base-Base interactions energy: -243.497
where: short stacking energy: -99.951
Base-Backbone interact. energy: -0.338
local terms energy: -89.810593
where:
bonds (distance) C4'-P energy: -18.555
bonds (distance) P-C4' energy: -12.643
flat angles C4'-P-C4' energy: -20.965
flat angles P-C4'-P energy: -12.756
tors. eta vs tors. theta energy: -24.892
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: 3, replica: 7
=====================================
Write number: 414
Temperature: 1.028571
Total energy: -319.216006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.216006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.421756 (E_RNA)
where:
Base-Base interactions energy: -231.230
where: short stacking energy: -90.274
Base-Backbone interact. energy: -1.386
local terms energy: -86.805796
where:
bonds (distance) C4'-P energy: -15.167
bonds (distance) P-C4' energy: -21.740
flat angles C4'-P-C4' energy: -16.994
flat angles P-C4'-P energy: -11.081
tors. eta vs tors. theta energy: -21.824
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: 414
Temperature: 1.092857
Total energy: -306.478146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.478146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.632754 (E_RNA)
where:
Base-Base interactions energy: -214.287
where: short stacking energy: -80.906
Base-Backbone interact. energy: -0.977
local terms energy: -91.368663
where:
bonds (distance) C4'-P energy: -18.057
bonds (distance) P-C4' energy: -19.433
flat angles C4'-P-C4' energy: -17.940
flat angles P-C4'-P energy: -15.289
tors. eta vs tors. theta energy: -20.649
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: 4
=====================================
Write number: 414
Temperature: 1.157143
Total energy: -301.384888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.384888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.609403 (E_RNA)
where:
Base-Base interactions energy: -206.537
where: short stacking energy: -76.699
Base-Backbone interact. energy: -0.333
local terms energy: -94.739854
where:
bonds (distance) C4'-P energy: -18.843
bonds (distance) P-C4' energy: -21.151
flat angles C4'-P-C4' energy: -16.199
flat angles P-C4'-P energy: -13.504
tors. eta vs tors. theta energy: -25.042
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: 6, replica: 5
=====================================
Write number: 414
Temperature: 1.221429
Total energy: -289.666378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.666378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.842153 (E_RNA)
where:
Base-Base interactions energy: -205.054
where: short stacking energy: -77.994
Base-Backbone interact. energy: -0.678
local terms energy: -84.109725
where:
bonds (distance) C4'-P energy: -16.825
bonds (distance) P-C4' energy: -17.398
flat angles C4'-P-C4' energy: -18.732
flat angles P-C4'-P energy: -12.701
tors. eta vs tors. theta energy: -18.454
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: 6
=====================================
Write number: 414
Temperature: 1.285714
Total energy: -289.827475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.827475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.869744 (E_RNA)
where:
Base-Base interactions energy: -206.626
where: short stacking energy: -84.715
Base-Backbone interact. energy: 0.017
local terms energy: -83.261110
where:
bonds (distance) C4'-P energy: -14.136
bonds (distance) P-C4' energy: -20.284
flat angles C4'-P-C4' energy: -18.008
flat angles P-C4'-P energy: -13.247
tors. eta vs tors. theta energy: -17.586
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: 1
=====================================
Write number: 414
Temperature: 1.350000
Total energy: -265.485254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.485254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.998603 (E_RNA)
where:
Base-Base interactions energy: -186.741
where: short stacking energy: -66.271
Base-Backbone interact. energy: -0.372
local terms energy: -78.886247
where:
bonds (distance) C4'-P energy: -18.201
bonds (distance) P-C4' energy: -18.235
flat angles C4'-P-C4' energy: -13.737
flat angles P-C4'-P energy: -9.761
tors. eta vs tors. theta energy: -18.952
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -329.685005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.685005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.706462 (E_RNA)
where:
Base-Base interactions energy: -241.593
where: short stacking energy: -98.046
Base-Backbone interact. energy: -0.446
local terms energy: -87.667926
where:
bonds (distance) C4'-P energy: -14.964
bonds (distance) P-C4' energy: -15.268
flat angles C4'-P-C4' energy: -20.440
flat angles P-C4'-P energy: -15.897
tors. eta vs tors. theta energy: -21.099
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: 2
=====================================
Write number: 415
Temperature: 0.964286
Total energy: -335.467155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.467155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.467155 (E_RNA)
where:
Base-Base interactions energy: -240.074
where: short stacking energy: -92.644
Base-Backbone interact. energy: -0.943
local terms energy: -94.449721
where:
bonds (distance) C4'-P energy: -18.601
bonds (distance) P-C4' energy: -18.529
flat angles C4'-P-C4' energy: -19.466
flat angles P-C4'-P energy: -14.941
tors. eta vs tors. theta energy: -22.914
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: 415
Temperature: 1.028571
Total energy: -319.742179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.742179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.810099 (E_RNA)
where:
Base-Base interactions energy: -223.228
where: short stacking energy: -93.677
Base-Backbone interact. energy: -0.749
local terms energy: -95.832844
where:
bonds (distance) C4'-P energy: -14.558
bonds (distance) P-C4' energy: -17.401
flat angles C4'-P-C4' energy: -19.448
flat angles P-C4'-P energy: -16.669
tors. eta vs tors. theta energy: -27.758
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: 3
=====================================
Write number: 415
Temperature: 1.092857
Total energy: -315.299649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.299649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.373543 (E_RNA)
where:
Base-Base interactions energy: -226.931
where: short stacking energy: -86.737
Base-Backbone interact. energy: -0.219
local terms energy: -88.224067
where:
bonds (distance) C4'-P energy: -15.589
bonds (distance) P-C4' energy: -18.113
flat angles C4'-P-C4' energy: -19.981
flat angles P-C4'-P energy: -14.283
tors. eta vs tors. theta energy: -20.258
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: 4
=====================================
Write number: 415
Temperature: 1.157143
Total energy: -301.051998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.051998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.154177 (E_RNA)
where:
Base-Base interactions energy: -213.095
where: short stacking energy: -81.858
Base-Backbone interact. energy: -0.508
local terms energy: -87.550583
where:
bonds (distance) C4'-P energy: -15.879
bonds (distance) P-C4' energy: -16.760
flat angles C4'-P-C4' energy: -21.904
flat angles P-C4'-P energy: -11.888
tors. eta vs tors. theta energy: -21.119
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: 6, replica: 5
=====================================
Write number: 415
Temperature: 1.221429
Total energy: -284.098930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.098930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.232843 (E_RNA)
where:
Base-Base interactions energy: -205.152
where: short stacking energy: -80.283
Base-Backbone interact. energy: -0.771
local terms energy: -78.309644
where:
bonds (distance) C4'-P energy: -15.132
bonds (distance) P-C4' energy: -14.230
flat angles C4'-P-C4' energy: -19.985
flat angles P-C4'-P energy: -12.235
tors. eta vs tors. theta energy: -16.728
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: 6
=====================================
Write number: 415
Temperature: 1.285714
Total energy: -275.401065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.401065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.490318 (E_RNA)
where:
Base-Base interactions energy: -204.556
where: short stacking energy: -80.291
Base-Backbone interact. energy: -0.166
local terms energy: -70.768286
where:
bonds (distance) C4'-P energy: -11.675
bonds (distance) P-C4' energy: -15.013
flat angles C4'-P-C4' energy: -15.537
flat angles P-C4'-P energy: -14.533
tors. eta vs tors. theta energy: -14.010
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: 1
=====================================
Write number: 415
Temperature: 1.350000
Total energy: -259.152251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.152251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.423736 (E_RNA)
where:
Base-Base interactions energy: -198.219
where: short stacking energy: -71.439
Base-Backbone interact. energy: -0.030
local terms energy: -61.174843
where:
bonds (distance) C4'-P energy: -12.090
bonds (distance) P-C4' energy: -13.929
flat angles C4'-P-C4' energy: -13.065
flat angles P-C4'-P energy: -6.382
tors. eta vs tors. theta energy: -15.709
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 416
Temperature: 0.900000
Total energy: -326.250751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.250751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.291930 (E_RNA)
where:
Base-Base interactions energy: -226.050
where: short stacking energy: -85.750
Base-Backbone interact. energy: -1.008
local terms energy: -99.234001
where:
bonds (distance) C4'-P energy: -21.723
bonds (distance) P-C4' energy: -19.674
flat angles C4'-P-C4' energy: -19.567
flat angles P-C4'-P energy: -15.630
tors. eta vs tors. theta energy: -22.639
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: 2
=====================================
Write number: 416
Temperature: 0.964286
Total energy: -324.247423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.247423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.259473 (E_RNA)
where:
Base-Base interactions energy: -239.676
where: short stacking energy: -94.517
Base-Backbone interact. energy: -0.395
local terms energy: -84.189295
where:
bonds (distance) C4'-P energy: -14.811
bonds (distance) P-C4' energy: -17.325
flat angles C4'-P-C4' energy: -16.253
flat angles P-C4'-P energy: -13.626
tors. eta vs tors. theta energy: -22.173
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: 3
=====================================
Write number: 416
Temperature: 1.028571
Total energy: -323.555126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.555126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.681583 (E_RNA)
where:
Base-Base interactions energy: -233.077
where: short stacking energy: -88.416
Base-Backbone interact. energy: -0.668
local terms energy: -89.936883
where:
bonds (distance) C4'-P energy: -15.898
bonds (distance) P-C4' energy: -21.253
flat angles C4'-P-C4' energy: -20.707
flat angles P-C4'-P energy: -11.552
tors. eta vs tors. theta energy: -20.528
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: 7
=====================================
Write number: 416
Temperature: 1.092857
Total energy: -317.040293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.040293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.104956 (E_RNA)
where:
Base-Base interactions energy: -223.892
where: short stacking energy: -88.039
Base-Backbone interact. energy: -0.636
local terms energy: -92.577193
where:
bonds (distance) C4'-P energy: -19.549
bonds (distance) P-C4' energy: -19.092
flat angles C4'-P-C4' energy: -20.728
flat angles P-C4'-P energy: -11.386
tors. eta vs tors. theta energy: -21.823
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: 416
Temperature: 1.157143
Total energy: -290.313350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.313350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.414412 (E_RNA)
where:
Base-Base interactions energy: -199.596
where: short stacking energy: -72.637
Base-Backbone interact. energy: -0.428
local terms energy: -90.390527
where:
bonds (distance) C4'-P energy: -21.876
bonds (distance) P-C4' energy: -18.642
flat angles C4'-P-C4' energy: -18.689
flat angles P-C4'-P energy: -12.920
tors. eta vs tors. theta energy: -18.264
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: 4
=====================================
Write number: 416
Temperature: 1.221429
Total energy: -299.215005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.215005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.385335 (E_RNA)
where:
Base-Base interactions energy: -212.509
where: short stacking energy: -84.258
Base-Backbone interact. energy: -0.484
local terms energy: -86.392073
where:
bonds (distance) C4'-P energy: -15.858
bonds (distance) P-C4' energy: -11.515
flat angles C4'-P-C4' energy: -21.240
flat angles P-C4'-P energy: -15.784
tors. eta vs tors. theta energy: -21.995
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: 6
=====================================
Write number: 416
Temperature: 1.285714
Total energy: -274.849629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.849629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.109758 (E_RNA)
where:
Base-Base interactions energy: -194.058
where: short stacking energy: -72.360
Base-Backbone interact. energy: 1.558
local terms energy: -82.609510
where:
bonds (distance) C4'-P energy: -19.356
bonds (distance) P-C4' energy: -21.884
flat angles C4'-P-C4' energy: -14.444
flat angles P-C4'-P energy: -12.102
tors. eta vs tors. theta energy: -14.824
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: 8, replica: 1
=====================================
Write number: 416
Temperature: 1.350000
Total energy: -260.948960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.948960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.251775 (E_RNA)
where:
Base-Base interactions energy: -192.053
where: short stacking energy: -67.686
Base-Backbone interact. energy: -1.088
local terms energy: -68.109934
where:
bonds (distance) C4'-P energy: -15.670
bonds (distance) P-C4' energy: -11.887
flat angles C4'-P-C4' energy: -12.119
flat angles P-C4'-P energy: -12.754
tors. eta vs tors. theta energy: -15.679
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: 1, replica: 8
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -333.714901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.714901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.873029 (E_RNA)
where:
Base-Base interactions energy: -232.247
where: short stacking energy: -93.559
Base-Backbone interact. energy: -0.570
local terms energy: -101.056031
where:
bonds (distance) C4'-P energy: -21.102
bonds (distance) P-C4' energy: -17.823
flat angles C4'-P-C4' energy: -21.142
flat angles P-C4'-P energy: -17.696
tors. eta vs tors. theta energy: -23.293
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 417
Temperature: 0.964286
Total energy: -316.640804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.640804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.641631 (E_RNA)
where:
Base-Base interactions energy: -238.436
where: short stacking energy: -90.601
Base-Backbone interact. energy: 1.884
local terms energy: -80.090052
where:
bonds (distance) C4'-P energy: -16.155
bonds (distance) P-C4' energy: -12.900
flat angles C4'-P-C4' energy: -15.833
flat angles P-C4'-P energy: -13.292
tors. eta vs tors. theta energy: -21.910
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 417
Temperature: 1.028571
Total energy: -317.432725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.432725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.644094 (E_RNA)
where:
Base-Base interactions energy: -220.368
where: short stacking energy: -82.641
Base-Backbone interact. energy: -0.022
local terms energy: -97.254179
where:
bonds (distance) C4'-P energy: -15.332
bonds (distance) P-C4' energy: -22.834
flat angles C4'-P-C4' energy: -22.028
flat angles P-C4'-P energy: -14.453
tors. eta vs tors. theta energy: -22.606
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 417
Temperature: 1.092857
Total energy: -305.137795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.137795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.151409 (E_RNA)
where:
Base-Base interactions energy: -216.198
where: short stacking energy: -77.595
Base-Backbone interact. energy: -0.705
local terms energy: -88.248105
where:
bonds (distance) C4'-P energy: -18.801
bonds (distance) P-C4' energy: -16.312
flat angles C4'-P-C4' energy: -17.565
flat angles P-C4'-P energy: -15.274
tors. eta vs tors. theta energy: -20.296
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: 7
=====================================
Write number: 417
Temperature: 1.157143
Total energy: -298.530402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.530402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.612523 (E_RNA)
where:
Base-Base interactions energy: -212.996
where: short stacking energy: -84.719
Base-Backbone interact. energy: 1.190
local terms energy: -86.806453
where:
bonds (distance) C4'-P energy: -14.592
bonds (distance) P-C4' energy: -17.177
flat angles C4'-P-C4' energy: -20.616
flat angles P-C4'-P energy: -12.506
tors. eta vs tors. theta energy: -21.916
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: 417
Temperature: 1.221429
Total energy: -282.887579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.887579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.945745 (E_RNA)
where:
Base-Base interactions energy: -195.520
where: short stacking energy: -67.732
Base-Backbone interact. energy: -1.136
local terms energy: -86.289951
where:
bonds (distance) C4'-P energy: -18.887
bonds (distance) P-C4' energy: -20.632
flat angles C4'-P-C4' energy: -18.090
flat angles P-C4'-P energy: -14.079
tors. eta vs tors. theta energy: -14.602
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: 4
=====================================
Write number: 417
Temperature: 1.285714
Total energy: -291.888209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.888209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.421292 (E_RNA)
where:
Base-Base interactions energy: -202.703
where: short stacking energy: -85.294
Base-Backbone interact. energy: -0.281
local terms energy: -89.437389
where:
bonds (distance) C4'-P energy: -21.478
bonds (distance) P-C4' energy: -16.605
flat angles C4'-P-C4' energy: -17.808
flat angles P-C4'-P energy: -10.919
tors. eta vs tors. theta energy: -22.627
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -259.776185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.776185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.286877 (E_RNA)
where:
Base-Base interactions energy: -188.534
where: short stacking energy: -70.426
Base-Backbone interact. energy: -0.475
local terms energy: -71.277220
where:
bonds (distance) C4'-P energy: -10.451
bonds (distance) P-C4' energy: -11.462
flat angles C4'-P-C4' energy: -19.244
flat angles P-C4'-P energy: -13.342
tors. eta vs tors. theta energy: -16.778
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -342.034377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.034377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.113219 (E_RNA)
where:
Base-Base interactions energy: -252.631
where: short stacking energy: -98.042
Base-Backbone interact. energy: -0.658
local terms energy: -88.824916
where:
bonds (distance) C4'-P energy: -14.697
bonds (distance) P-C4' energy: -18.436
flat angles C4'-P-C4' energy: -18.626
flat angles P-C4'-P energy: -12.032
tors. eta vs tors. theta energy: -25.034
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: 418
Temperature: 0.964286
Total energy: -320.682627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.682627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.024637 (E_RNA)
where:
Base-Base interactions energy: -232.854
where: short stacking energy: -82.693
Base-Backbone interact. energy: -0.323
local terms energy: -87.847490
where:
bonds (distance) C4'-P energy: -15.926
bonds (distance) P-C4' energy: -18.983
flat angles C4'-P-C4' energy: -21.782
flat angles P-C4'-P energy: -12.046
tors. eta vs tors. theta energy: -19.111
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 418
Temperature: 1.028571
Total energy: -309.177214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.177214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.423158 (E_RNA)
where:
Base-Base interactions energy: -219.493
where: short stacking energy: -85.436
Base-Backbone interact. energy: -0.863
local terms energy: -89.067509
where:
bonds (distance) C4'-P energy: -18.474
bonds (distance) P-C4' energy: -16.432
flat angles C4'-P-C4' energy: -17.896
flat angles P-C4'-P energy: -11.562
tors. eta vs tors. theta energy: -24.703
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 418
Temperature: 1.092857
Total energy: -308.765360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.765360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.937040 (E_RNA)
where:
Base-Base interactions energy: -226.641
where: short stacking energy: -86.783
Base-Backbone interact. energy: -0.152
local terms energy: -82.144237
where:
bonds (distance) C4'-P energy: -8.355
bonds (distance) P-C4' energy: -18.072
flat angles C4'-P-C4' energy: -18.892
flat angles P-C4'-P energy: -15.637
tors. eta vs tors. theta energy: -21.188
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: 418
Temperature: 1.157143
Total energy: -286.798842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.798842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.798842 (E_RNA)
where:
Base-Base interactions energy: -204.210
where: short stacking energy: -84.158
Base-Backbone interact. energy: 2.464
local terms energy: -85.053076
where:
bonds (distance) C4'-P energy: -13.204
bonds (distance) P-C4' energy: -22.949
flat angles C4'-P-C4' energy: -18.137
flat angles P-C4'-P energy: -13.012
tors. eta vs tors. theta energy: -17.751
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: 418
Temperature: 1.221429
Total energy: -284.202584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.202584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.407487 (E_RNA)
where:
Base-Base interactions energy: -215.408
where: short stacking energy: -84.489
Base-Backbone interact. energy: -1.141
local terms energy: -67.858904
where:
bonds (distance) C4'-P energy: -8.075
bonds (distance) P-C4' energy: -13.189
flat angles C4'-P-C4' energy: -16.891
flat angles P-C4'-P energy: -13.624
tors. eta vs tors. theta energy: -16.080
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 418
Temperature: 1.285714
Total energy: -265.056603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.056603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.380109 (E_RNA)
where:
Base-Base interactions energy: -197.369
where: short stacking energy: -74.791
Base-Backbone interact. energy: -0.446
local terms energy: -67.565426
where:
bonds (distance) C4'-P energy: -16.761
bonds (distance) P-C4' energy: -10.155
flat angles C4'-P-C4' energy: -7.616
flat angles P-C4'-P energy: -15.594
tors. eta vs tors. theta energy: -17.440
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -276.778201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.778201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.783130 (E_RNA)
where:
Base-Base interactions energy: -208.503
where: short stacking energy: -79.874
Base-Backbone interact. energy: -0.417
local terms energy: -67.863037
where:
bonds (distance) C4'-P energy: -6.775
bonds (distance) P-C4' energy: -17.310
flat angles C4'-P-C4' energy: -16.942
flat angles P-C4'-P energy: -8.141
tors. eta vs tors. theta energy: -18.695
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: 8
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -342.922211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.922211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.977136 (E_RNA)
where:
Base-Base interactions energy: -246.944
where: short stacking energy: -93.127
Base-Backbone interact. energy: -0.248
local terms energy: -95.785084
where:
bonds (distance) C4'-P energy: -18.251
bonds (distance) P-C4' energy: -21.228
flat angles C4'-P-C4' energy: -19.885
flat angles P-C4'-P energy: -15.921
tors. eta vs tors. theta energy: -20.500
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: 2
=====================================
Write number: 419
Temperature: 0.964286
Total energy: -323.729909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.729909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.729909 (E_RNA)
where:
Base-Base interactions energy: -226.752
where: short stacking energy: -88.091
Base-Backbone interact. energy: -0.389
local terms energy: -96.589290
where:
bonds (distance) C4'-P energy: -21.786
bonds (distance) P-C4' energy: -19.637
flat angles C4'-P-C4' energy: -19.980
flat angles P-C4'-P energy: -14.807
tors. eta vs tors. theta energy: -20.380
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 419
Temperature: 1.028571
Total energy: -300.672282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.672282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.943324 (E_RNA)
where:
Base-Base interactions energy: -214.332
where: short stacking energy: -73.578
Base-Backbone interact. energy: -2.044
local terms energy: -84.567081
where:
bonds (distance) C4'-P energy: -18.114
bonds (distance) P-C4' energy: -15.490
flat angles C4'-P-C4' energy: -16.872
flat angles P-C4'-P energy: -12.425
tors. eta vs tors. theta energy: -21.665
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: 5
=====================================
Write number: 419
Temperature: 1.092857
Total energy: -319.013062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.013062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.076249 (E_RNA)
where:
Base-Base interactions energy: -224.712
where: short stacking energy: -82.295
Base-Backbone interact. energy: -0.354
local terms energy: -94.010758
where:
bonds (distance) C4'-P energy: -17.700
bonds (distance) P-C4' energy: -23.804
flat angles C4'-P-C4' energy: -16.317
flat angles P-C4'-P energy: -11.889
tors. eta vs tors. theta energy: -24.300
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: 419
Temperature: 1.157143
Total energy: -303.917450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.917450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.944775 (E_RNA)
where:
Base-Base interactions energy: -223.420
where: short stacking energy: -87.746
Base-Backbone interact. energy: 3.404
local terms energy: -83.929334
where:
bonds (distance) C4'-P energy: -14.403
bonds (distance) P-C4' energy: -16.230
flat angles C4'-P-C4' energy: -16.203
flat angles P-C4'-P energy: -13.633
tors. eta vs tors. theta energy: -23.460
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: 1
=====================================
Write number: 419
Temperature: 1.221429
Total energy: -265.108790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.108790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.223960 (E_RNA)
where:
Base-Base interactions energy: -193.928
where: short stacking energy: -77.098
Base-Backbone interact. energy: -0.871
local terms energy: -70.424855
where:
bonds (distance) C4'-P energy: -17.485
bonds (distance) P-C4' energy: -15.690
flat angles C4'-P-C4' energy: -8.461
flat angles P-C4'-P energy: -12.923
tors. eta vs tors. theta energy: -15.864
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 419
Temperature: 1.285714
Total energy: -287.528191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.528191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.997518 (E_RNA)
where:
Base-Base interactions energy: -207.949
where: short stacking energy: -79.898
Base-Backbone interact. energy: -1.228
local terms energy: -78.820441
where:
bonds (distance) C4'-P energy: -14.305
bonds (distance) P-C4' energy: -15.066
flat angles C4'-P-C4' energy: -17.785
flat angles P-C4'-P energy: -14.035
tors. eta vs tors. theta energy: -17.629
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: 8, replica: 4
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -283.174840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.174840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.239639 (E_RNA)
where:
Base-Base interactions energy: -204.134
where: short stacking energy: -70.783
Base-Backbone interact. energy: -0.654
local terms energy: -78.452139
where:
bonds (distance) C4'-P energy: -17.663
bonds (distance) P-C4' energy: -15.323
flat angles C4'-P-C4' energy: -13.607
flat angles P-C4'-P energy: -9.520
tors. eta vs tors. theta energy: -22.339
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: 420
Temperature: 0.900000
Total energy: -342.312789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.312789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.350809 (E_RNA)
where:
Base-Base interactions energy: -246.420
where: short stacking energy: -96.855
Base-Backbone interact. energy: -0.418
local terms energy: -95.511954
where:
bonds (distance) C4'-P energy: -16.437
bonds (distance) P-C4' energy: -21.512
flat angles C4'-P-C4' energy: -21.427
flat angles P-C4'-P energy: -12.425
tors. eta vs tors. theta energy: -23.711
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: 2
=====================================
Write number: 420
Temperature: 0.964286
Total energy: -329.082071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.082071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.145951 (E_RNA)
where:
Base-Base interactions energy: -240.563
where: short stacking energy: -89.857
Base-Backbone interact. energy: 0.364
local terms energy: -88.946542
where:
bonds (distance) C4'-P energy: -17.880
bonds (distance) P-C4' energy: -15.907
flat angles C4'-P-C4' energy: -22.150
flat angles P-C4'-P energy: -13.818
tors. eta vs tors. theta energy: -19.192
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: 420
Temperature: 1.028571
Total energy: -323.364683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.364683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.364683 (E_RNA)
where:
Base-Base interactions energy: -227.727
where: short stacking energy: -89.589
Base-Backbone interact. energy: -0.537
local terms energy: -95.100237
where:
bonds (distance) C4'-P energy: -14.275
bonds (distance) P-C4' energy: -21.526
flat angles C4'-P-C4' energy: -19.786
flat angles P-C4'-P energy: -15.691
tors. eta vs tors. theta energy: -23.821
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: 420
Temperature: 1.092857
Total energy: -298.976357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.976357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.026478 (E_RNA)
where:
Base-Base interactions energy: -210.315
where: short stacking energy: -78.462
Base-Backbone interact. energy: -0.335
local terms energy: -88.377191
where:
bonds (distance) C4'-P energy: -16.681
bonds (distance) P-C4' energy: -17.770
flat angles C4'-P-C4' energy: -18.940
flat angles P-C4'-P energy: -12.621
tors. eta vs tors. theta energy: -22.364
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 420
Temperature: 1.157143
Total energy: -316.915417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.915417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.000093 (E_RNA)
where:
Base-Base interactions energy: -236.333
where: short stacking energy: -94.550
Base-Backbone interact. energy: -0.421
local terms energy: -80.246252
where:
bonds (distance) C4'-P energy: -10.231
bonds (distance) P-C4' energy: -11.281
flat angles C4'-P-C4' energy: -20.021
flat angles P-C4'-P energy: -14.111
tors. eta vs tors. theta energy: -24.603
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: 1
=====================================
Write number: 420
Temperature: 1.221429
Total energy: -286.846756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.846756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.401552 (E_RNA)
where:
Base-Base interactions energy: -193.592
where: short stacking energy: -71.716
Base-Backbone interact. energy: -0.425
local terms energy: -93.383952
where:
bonds (distance) C4'-P energy: -21.463
bonds (distance) P-C4' energy: -20.454
flat angles C4'-P-C4' energy: -17.121
flat angles P-C4'-P energy: -16.524
tors. eta vs tors. theta energy: -17.822
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: 4
=====================================
Write number: 420
Temperature: 1.285714
Total energy: -299.062445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.062445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.062445 (E_RNA)
where:
Base-Base interactions energy: -223.832
where: short stacking energy: -84.814
Base-Backbone interact. energy: -0.281
local terms energy: -74.949511
where:
bonds (distance) C4'-P energy: -14.280
bonds (distance) P-C4' energy: -14.641
flat angles C4'-P-C4' energy: -15.888
flat angles P-C4'-P energy: -11.972
tors. eta vs tors. theta energy: -18.169
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: 6
=====================================
Write number: 420
Temperature: 1.350000
Total energy: -267.095400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.095400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.484449 (E_RNA)
where:
Base-Base interactions energy: -203.132
where: short stacking energy: -82.529
Base-Backbone interact. energy: -1.068
local terms energy: -63.284759
where:
bonds (distance) C4'-P energy: -9.065
bonds (distance) P-C4' energy: -15.180
flat angles C4'-P-C4' energy: -12.183
flat angles P-C4'-P energy: -9.463
tors. eta vs tors. theta energy: -17.394
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -339.661257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.661257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.767803 (E_RNA)
where:
Base-Base interactions energy: -241.913
where: short stacking energy: -93.284
Base-Backbone interact. energy: -0.984
local terms energy: -96.871487
where:
bonds (distance) C4'-P energy: -22.087
bonds (distance) P-C4' energy: -19.849
flat angles C4'-P-C4' energy: -20.509
flat angles P-C4'-P energy: -12.882
tors. eta vs tors. theta energy: -21.544
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 421
Temperature: 0.964286
Total energy: -318.915477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.915477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.002777 (E_RNA)
where:
Base-Base interactions energy: -221.018
where: short stacking energy: -90.349
Base-Backbone interact. energy: -0.448
local terms energy: -97.536940
where:
bonds (distance) C4'-P energy: -20.014
bonds (distance) P-C4' energy: -20.936
flat angles C4'-P-C4' energy: -17.405
flat angles P-C4'-P energy: -17.333
tors. eta vs tors. theta energy: -21.849
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 421
Temperature: 1.028571
Total energy: -327.267387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.267387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.332840 (E_RNA)
where:
Base-Base interactions energy: -245.537
where: short stacking energy: -91.146
Base-Backbone interact. energy: 0.107
local terms energy: -81.902113
where:
bonds (distance) C4'-P energy: -12.703
bonds (distance) P-C4' energy: -16.741
flat angles C4'-P-C4' energy: -16.885
flat angles P-C4'-P energy: -13.784
tors. eta vs tors. theta energy: -21.789
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: 421
Temperature: 1.092857
Total energy: -313.514397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.514397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.802214 (E_RNA)
where:
Base-Base interactions energy: -219.075
where: short stacking energy: -87.726
Base-Backbone interact. energy: -1.178
local terms energy: -93.549170
where:
bonds (distance) C4'-P energy: -18.622
bonds (distance) P-C4' energy: -19.586
flat angles C4'-P-C4' energy: -15.804
flat angles P-C4'-P energy: -13.911
tors. eta vs tors. theta energy: -25.626
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 421
Temperature: 1.157143
Total energy: -302.683748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.683748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.769200 (E_RNA)
where:
Base-Base interactions energy: -215.589
where: short stacking energy: -81.322
Base-Backbone interact. energy: -0.533
local terms energy: -86.647762
where:
bonds (distance) C4'-P energy: -12.973
bonds (distance) P-C4' energy: -20.877
flat angles C4'-P-C4' energy: -16.481
flat angles P-C4'-P energy: -13.805
tors. eta vs tors. theta energy: -22.513
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: 4
=====================================
Write number: 421
Temperature: 1.221429
Total energy: -306.577987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.577987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.732183 (E_RNA)
where:
Base-Base interactions energy: -217.828
where: short stacking energy: -85.511
Base-Backbone interact. energy: -0.669
local terms energy: -88.235924
where:
bonds (distance) C4'-P energy: -19.013
bonds (distance) P-C4' energy: -13.335
flat angles C4'-P-C4' energy: -18.863
flat angles P-C4'-P energy: -15.296
tors. eta vs tors. theta energy: -21.729
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: 421
Temperature: 1.285714
Total energy: -263.196090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.196090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.841719 (E_RNA)
where:
Base-Base interactions energy: -182.801
where: short stacking energy: -68.731
Base-Backbone interact. energy: -0.258
local terms energy: -80.782322
where:
bonds (distance) C4'-P energy: -11.642
bonds (distance) P-C4' energy: -21.485
flat angles C4'-P-C4' energy: -17.155
flat angles P-C4'-P energy: -12.969
tors. eta vs tors. theta energy: -17.531
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: 8, replica: 6
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -253.913809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.913809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.117197 (E_RNA)
where:
Base-Base interactions energy: -180.611
where: short stacking energy: -67.305
Base-Backbone interact. energy: -0.275
local terms energy: -73.231765
where:
bonds (distance) C4'-P energy: -13.209
bonds (distance) P-C4' energy: -20.722
flat angles C4'-P-C4' energy: -14.820
flat angles P-C4'-P energy: -11.160
tors. eta vs tors. theta energy: -13.321
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: 5
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -334.193621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.193621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.448632 (E_RNA)
where:
Base-Base interactions energy: -237.502
where: short stacking energy: -89.114
Base-Backbone interact. energy: -0.408
local terms energy: -96.537985
where:
bonds (distance) C4'-P energy: -18.614
bonds (distance) P-C4' energy: -19.002
flat angles C4'-P-C4' energy: -18.725
flat angles P-C4'-P energy: -16.950
tors. eta vs tors. theta energy: -23.247
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: 2, replica: 8
=====================================
Write number: 422
Temperature: 0.964286
Total energy: -347.802349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.802349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.978515 (E_RNA)
where:
Base-Base interactions energy: -250.239
where: short stacking energy: -99.941
Base-Backbone interact. energy: -0.316
local terms energy: -97.424055
where:
bonds (distance) C4'-P energy: -16.958
bonds (distance) P-C4' energy: -20.222
flat angles C4'-P-C4' energy: -20.509
flat angles P-C4'-P energy: -14.823
tors. eta vs tors. theta energy: -24.912
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: 7
=====================================
Write number: 422
Temperature: 1.028571
Total energy: -327.182215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.182215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.528662 (E_RNA)
where:
Base-Base interactions energy: -226.418
where: short stacking energy: -90.385
Base-Backbone interact. energy: -0.457
local terms energy: -100.653555
where:
bonds (distance) C4'-P energy: -22.109
bonds (distance) P-C4' energy: -19.685
flat angles C4'-P-C4' energy: -22.209
flat angles P-C4'-P energy: -12.556
tors. eta vs tors. theta energy: -24.095
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: 4, replica: 2
=====================================
Write number: 422
Temperature: 1.092857
Total energy: -321.018957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.018957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.187291 (E_RNA)
where:
Base-Base interactions energy: -233.656
where: short stacking energy: -82.810
Base-Backbone interact. energy: -0.339
local terms energy: -87.193049
where:
bonds (distance) C4'-P energy: -14.126
bonds (distance) P-C4' energy: -19.480
flat angles C4'-P-C4' energy: -16.335
flat angles P-C4'-P energy: -14.289
tors. eta vs tors. theta energy: -22.963
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: 4
=====================================
Write number: 422
Temperature: 1.157143
Total energy: -296.208547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.208547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.271852 (E_RNA)
where:
Base-Base interactions energy: -215.702
where: short stacking energy: -80.668
Base-Backbone interact. energy: -0.752
local terms energy: -79.817936
where:
bonds (distance) C4'-P energy: -20.002
bonds (distance) P-C4' energy: -17.667
flat angles C4'-P-C4' energy: -16.732
flat angles P-C4'-P energy: -8.113
tors. eta vs tors. theta energy: -17.304
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: 3
=====================================
Write number: 422
Temperature: 1.221429
Total energy: -288.727519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.727519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.802479 (E_RNA)
where:
Base-Base interactions energy: -220.012
where: short stacking energy: -77.894
Base-Backbone interact. energy: 0.285
local terms energy: -69.075498
where:
bonds (distance) C4'-P energy: -13.206
bonds (distance) P-C4' energy: -17.610
flat angles C4'-P-C4' energy: -12.081
flat angles P-C4'-P energy: -7.217
tors. eta vs tors. theta energy: -18.961
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: 7, replica: 6
=====================================
Write number: 422
Temperature: 1.285714
Total energy: -270.110209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.110209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.202274 (E_RNA)
where:
Base-Base interactions energy: -203.968
where: short stacking energy: -78.559
Base-Backbone interact. energy: 1.778
local terms energy: -68.012014
where:
bonds (distance) C4'-P energy: -11.888
bonds (distance) P-C4' energy: -17.429
flat angles C4'-P-C4' energy: -13.373
flat angles P-C4'-P energy: -12.771
tors. eta vs tors. theta energy: -12.550
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: 8, replica: 1
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -262.109861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.109861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.109861 (E_RNA)
where:
Base-Base interactions energy: -196.252
where: short stacking energy: -64.798
Base-Backbone interact. energy: -0.534
local terms energy: -65.324068
where:
bonds (distance) C4'-P energy: -8.454
bonds (distance) P-C4' energy: -12.466
flat angles C4'-P-C4' energy: -19.051
flat angles P-C4'-P energy: -13.753
tors. eta vs tors. theta energy: -11.600
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -342.459723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.459723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.569907 (E_RNA)
where:
Base-Base interactions energy: -244.997
where: short stacking energy: -91.066
Base-Backbone interact. energy: -0.598
local terms energy: -96.975294
where:
bonds (distance) C4'-P energy: -20.365
bonds (distance) P-C4' energy: -18.218
flat angles C4'-P-C4' energy: -19.619
flat angles P-C4'-P energy: -13.515
tors. eta vs tors. theta energy: -25.259
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: 7
=====================================
Write number: 423
Temperature: 0.964286
Total energy: -328.095080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.095080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.165391 (E_RNA)
where:
Base-Base interactions energy: -235.834
where: short stacking energy: -99.319
Base-Backbone interact. energy: -1.176
local terms energy: -91.155629
where:
bonds (distance) C4'-P energy: -16.800
bonds (distance) P-C4' energy: -19.827
flat angles C4'-P-C4' energy: -19.995
flat angles P-C4'-P energy: -13.608
tors. eta vs tors. theta energy: -20.926
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 423
Temperature: 1.028571
Total energy: -330.967175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.967175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.970050 (E_RNA)
where:
Base-Base interactions energy: -236.272
where: short stacking energy: -93.445
Base-Backbone interact. energy: 0.396
local terms energy: -95.093552
where:
bonds (distance) C4'-P energy: -18.565
bonds (distance) P-C4' energy: -19.409
flat angles C4'-P-C4' energy: -21.217
flat angles P-C4'-P energy: -11.325
tors. eta vs tors. theta energy: -24.577
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: 2
=====================================
Write number: 423
Temperature: 1.092857
Total energy: -317.401285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.401285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.502593 (E_RNA)
where:
Base-Base interactions energy: -223.643
where: short stacking energy: -86.385
Base-Backbone interact. energy: -0.140
local terms energy: -93.718940
where:
bonds (distance) C4'-P energy: -15.034
bonds (distance) P-C4' energy: -21.722
flat angles C4'-P-C4' energy: -21.302
flat angles P-C4'-P energy: -14.081
tors. eta vs tors. theta energy: -21.580
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: 4
=====================================
Write number: 423
Temperature: 1.157143
Total energy: -293.688509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.688509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.730253 (E_RNA)
where:
Base-Base interactions energy: -218.553
where: short stacking energy: -73.957
Base-Backbone interact. energy: -0.758
local terms energy: -74.419773
where:
bonds (distance) C4'-P energy: -17.638
bonds (distance) P-C4' energy: -18.139
flat angles C4'-P-C4' energy: -11.386
flat angles P-C4'-P energy: -7.287
tors. eta vs tors. theta energy: -19.969
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: 423
Temperature: 1.221429
Total energy: -301.003830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.003830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.008319 (E_RNA)
where:
Base-Base interactions energy: -223.874
where: short stacking energy: -80.690
Base-Backbone interact. energy: -0.400
local terms energy: -76.734316
where:
bonds (distance) C4'-P energy: -8.603
bonds (distance) P-C4' energy: -12.517
flat angles C4'-P-C4' energy: -22.160
flat angles P-C4'-P energy: -13.730
tors. eta vs tors. theta energy: -19.724
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: 6
=====================================
Write number: 423
Temperature: 1.285714
Total energy: -290.797340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.797340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.994252 (E_RNA)
where:
Base-Base interactions energy: -214.875
where: short stacking energy: -74.196
Base-Backbone interact. energy: -0.423
local terms energy: -75.696348
where:
bonds (distance) C4'-P energy: -11.838
bonds (distance) P-C4' energy: -14.631
flat angles C4'-P-C4' energy: -20.882
flat angles P-C4'-P energy: -10.265
tors. eta vs tors. theta energy: -18.080
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -236.377366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.377366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.611748 (E_RNA)
where:
Base-Base interactions energy: -168.343
where: short stacking energy: -61.881
Base-Backbone interact. energy: -0.357
local terms energy: -67.911018
where:
bonds (distance) C4'-P energy: -12.527
bonds (distance) P-C4' energy: -14.939
flat angles C4'-P-C4' energy: -15.650
flat angles P-C4'-P energy: -13.629
tors. eta vs tors. theta energy: -11.166
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: 7
=====================================
Write number: 424
Temperature: 0.900000
Total energy: -346.868219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.868219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.945741 (E_RNA)
where:
Base-Base interactions energy: -245.937
where: short stacking energy: -99.495
Base-Backbone interact. energy: -0.610
local terms energy: -100.398901
where:
bonds (distance) C4'-P energy: -14.889
bonds (distance) P-C4' energy: -20.207
flat angles C4'-P-C4' energy: -23.719
flat angles P-C4'-P energy: -16.416
tors. eta vs tors. theta energy: -25.168
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: 424
Temperature: 0.964286
Total energy: -329.834130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.834130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.954839 (E_RNA)
where:
Base-Base interactions energy: -231.886
where: short stacking energy: -95.570
Base-Backbone interact. energy: -0.310
local terms energy: -97.759470
where:
bonds (distance) C4'-P energy: -14.838
bonds (distance) P-C4' energy: -22.637
flat angles C4'-P-C4' energy: -21.774
flat angles P-C4'-P energy: -14.047
tors. eta vs tors. theta energy: -24.463
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: 2
=====================================
Write number: 424
Temperature: 1.028571
Total energy: -318.389783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.389783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.800878 (E_RNA)
where:
Base-Base interactions energy: -229.293
where: short stacking energy: -98.609
Base-Backbone interact. energy: -0.876
local terms energy: -88.631721
where:
bonds (distance) C4'-P energy: -14.256
bonds (distance) P-C4' energy: -21.944
flat angles C4'-P-C4' energy: -18.361
flat angles P-C4'-P energy: -9.422
tors. eta vs tors. theta energy: -24.649
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 424
Temperature: 1.092857
Total energy: -325.471254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.471254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.598722 (E_RNA)
where:
Base-Base interactions energy: -241.198
where: short stacking energy: -95.049
Base-Backbone interact. energy: -0.533
local terms energy: -83.867541
where:
bonds (distance) C4'-P energy: -14.603
bonds (distance) P-C4' energy: -16.564
flat angles C4'-P-C4' energy: -18.635
flat angles P-C4'-P energy: -14.257
tors. eta vs tors. theta energy: -19.808
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: 3
=====================================
Write number: 424
Temperature: 1.157143
Total energy: -298.243866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.243866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.279353 (E_RNA)
where:
Base-Base interactions energy: -218.126
where: short stacking energy: -83.471
Base-Backbone interact. energy: 0.079
local terms energy: -80.232386
where:
bonds (distance) C4'-P energy: -14.747
bonds (distance) P-C4' energy: -15.802
flat angles C4'-P-C4' energy: -20.487
flat angles P-C4'-P energy: -11.340
tors. eta vs tors. theta energy: -17.856
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: 4
=====================================
Write number: 424
Temperature: 1.221429
Total energy: -276.408945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.408945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.419706 (E_RNA)
where:
Base-Base interactions energy: -199.203
where: short stacking energy: -68.266
Base-Backbone interact. energy: -0.474
local terms energy: -76.743004
where:
bonds (distance) C4'-P energy: -14.205
bonds (distance) P-C4' energy: -20.897
flat angles C4'-P-C4' energy: -16.384
flat angles P-C4'-P energy: -12.603
tors. eta vs tors. theta energy: -12.654
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: 6
=====================================
Write number: 424
Temperature: 1.285714
Total energy: -288.371661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.371661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.520025 (E_RNA)
where:
Base-Base interactions energy: -219.343
where: short stacking energy: -84.714
Base-Backbone interact. energy: 0.131
local terms energy: -69.308102
where:
bonds (distance) C4'-P energy: -12.191
bonds (distance) P-C4' energy: -7.787
flat angles C4'-P-C4' energy: -13.677
flat angles P-C4'-P energy: -15.184
tors. eta vs tors. theta energy: -20.469
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: 1
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -254.112250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.112250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.169706 (E_RNA)
where:
Base-Base interactions energy: -184.280
where: short stacking energy: -60.173
Base-Backbone interact. energy: -0.611
local terms energy: -69.279595
where:
bonds (distance) C4'-P energy: -9.879
bonds (distance) P-C4' energy: -20.657
flat angles C4'-P-C4' energy: -14.940
flat angles P-C4'-P energy: -11.831
tors. eta vs tors. theta energy: -11.973
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: 7
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -339.028834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.028834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.054441 (E_RNA)
where:
Base-Base interactions energy: -238.045
where: short stacking energy: -93.456
Base-Backbone interact. energy: -0.979
local terms energy: -100.031233
where:
bonds (distance) C4'-P energy: -17.924
bonds (distance) P-C4' energy: -21.700
flat angles C4'-P-C4' energy: -21.934
flat angles P-C4'-P energy: -15.855
tors. eta vs tors. theta energy: -22.618
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: 425
Temperature: 0.964286
Total energy: -339.051314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.051314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.051314 (E_RNA)
where:
Base-Base interactions energy: -237.721
where: short stacking energy: -94.467
Base-Backbone interact. energy: -0.107
local terms energy: -101.223618
where:
bonds (distance) C4'-P energy: -19.905
bonds (distance) P-C4' energy: -17.612
flat angles C4'-P-C4' energy: -22.374
flat angles P-C4'-P energy: -15.872
tors. eta vs tors. theta energy: -25.460
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: 425
Temperature: 1.028571
Total energy: -315.301119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.301119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.451264 (E_RNA)
where:
Base-Base interactions energy: -219.380
where: short stacking energy: -88.355
Base-Backbone interact. energy: -0.754
local terms energy: -95.317962
where:
bonds (distance) C4'-P energy: -20.434
bonds (distance) P-C4' energy: -18.044
flat angles C4'-P-C4' energy: -18.893
flat angles P-C4'-P energy: -14.779
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: 4, replica: 8
=====================================
Write number: 425
Temperature: 1.092857
Total energy: -326.940395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.940395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.940395 (E_RNA)
where:
Base-Base interactions energy: -238.740
where: short stacking energy: -92.342
Base-Backbone interact. energy: -0.741
local terms energy: -87.459174
where:
bonds (distance) C4'-P energy: -15.592
bonds (distance) P-C4' energy: -17.394
flat angles C4'-P-C4' energy: -22.425
flat angles P-C4'-P energy: -11.661
tors. eta vs tors. theta energy: -20.388
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: 5, replica: 3
=====================================
Write number: 425
Temperature: 1.157143
Total energy: -291.881567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.881567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.008066 (E_RNA)
where:
Base-Base interactions energy: -202.702
where: short stacking energy: -74.917
Base-Backbone interact. energy: -0.959
local terms energy: -88.347180
where:
bonds (distance) C4'-P energy: -18.631
bonds (distance) P-C4' energy: -19.975
flat angles C4'-P-C4' energy: -21.115
flat angles P-C4'-P energy: -10.820
tors. eta vs tors. theta energy: -17.806
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: 6
=====================================
Write number: 425
Temperature: 1.221429
Total energy: -299.309743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.309743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.786383 (E_RNA)
where:
Base-Base interactions energy: -214.623
where: short stacking energy: -82.032
Base-Backbone interact. energy: -0.642
local terms energy: -84.521288
where:
bonds (distance) C4'-P energy: -15.753
bonds (distance) P-C4' energy: -16.375
flat angles C4'-P-C4' energy: -22.289
flat angles P-C4'-P energy: -9.321
tors. eta vs tors. theta energy: -20.783
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: 7, replica: 4
=====================================
Write number: 425
Temperature: 1.285714
Total energy: -295.326782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.326782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.427885 (E_RNA)
where:
Base-Base interactions energy: -205.634
where: short stacking energy: -73.264
Base-Backbone interact. energy: -1.633
local terms energy: -88.161401
where:
bonds (distance) C4'-P energy: -18.684
bonds (distance) P-C4' energy: -19.637
flat angles C4'-P-C4' energy: -17.773
flat angles P-C4'-P energy: -16.923
tors. eta vs tors. theta energy: -15.144
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: 1
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -269.478608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.478608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.009281 (E_RNA)
where:
Base-Base interactions energy: -187.146
where: short stacking energy: -70.580
Base-Backbone interact. energy: 0.182
local terms energy: -83.045230
where:
bonds (distance) C4'-P energy: -15.547
bonds (distance) P-C4' energy: -15.507
flat angles C4'-P-C4' energy: -18.789
flat angles P-C4'-P energy: -15.117
tors. eta vs tors. theta energy: -18.086
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 426
Temperature: 0.900000
Total energy: -336.402799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.402799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.479907 (E_RNA)
where:
Base-Base interactions energy: -239.400
where: short stacking energy: -99.486
Base-Backbone interact. energy: -0.486
local terms energy: -96.594011
where:
bonds (distance) C4'-P energy: -17.678
bonds (distance) P-C4' energy: -14.975
flat angles C4'-P-C4' energy: -23.840
flat angles P-C4'-P energy: -14.103
tors. eta vs tors. theta energy: -25.998
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 426
Temperature: 0.964286
Total energy: -309.976468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.976468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.177957 (E_RNA)
where:
Base-Base interactions energy: -217.550
where: short stacking energy: -81.550
Base-Backbone interact. energy: -0.437
local terms energy: -92.191075
where:
bonds (distance) C4'-P energy: -22.312
bonds (distance) P-C4' energy: -18.319
flat angles C4'-P-C4' energy: -20.179
flat angles P-C4'-P energy: -12.800
tors. eta vs tors. theta energy: -18.581
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: 8
=====================================
Write number: 426
Temperature: 1.028571
Total energy: -313.662049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.662049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.169191 (E_RNA)
where:
Base-Base interactions energy: -233.928
where: short stacking energy: -85.301
Base-Backbone interact. energy: -1.031
local terms energy: -79.209373
where:
bonds (distance) C4'-P energy: -19.829
bonds (distance) P-C4' energy: -14.202
flat angles C4'-P-C4' energy: -14.755
flat angles P-C4'-P energy: -11.298
tors. eta vs tors. theta energy: -19.125
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 426
Temperature: 1.092857
Total energy: -312.465962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.465962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.802758 (E_RNA)
where:
Base-Base interactions energy: -227.385
where: short stacking energy: -94.970
Base-Backbone interact. energy: -0.878
local terms energy: -84.540039
where:
bonds (distance) C4'-P energy: -13.705
bonds (distance) P-C4' energy: -15.815
flat angles C4'-P-C4' energy: -15.955
flat angles P-C4'-P energy: -13.426
tors. eta vs tors. theta energy: -25.639
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: 5, replica: 3
=====================================
Write number: 426
Temperature: 1.157143
Total energy: -305.190046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.190046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.492173 (E_RNA)
where:
Base-Base interactions energy: -217.933
where: short stacking energy: -90.472
Base-Backbone interact. energy: 0.705
local terms energy: -88.264050
where:
bonds (distance) C4'-P energy: -13.261
bonds (distance) P-C4' energy: -21.648
flat angles C4'-P-C4' energy: -19.223
flat angles P-C4'-P energy: -10.857
tors. eta vs tors. theta energy: -23.275
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: 6
=====================================
Write number: 426
Temperature: 1.221429
Total energy: -285.173865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.173865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.326288 (E_RNA)
where:
Base-Base interactions energy: -192.468
where: short stacking energy: -76.977
Base-Backbone interact. energy: -0.302
local terms energy: -92.556208
where:
bonds (distance) C4'-P energy: -20.740
bonds (distance) P-C4' energy: -21.532
flat angles C4'-P-C4' energy: -17.808
flat angles P-C4'-P energy: -11.962
tors. eta vs tors. theta energy: -20.514
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: 4
=====================================
Write number: 426
Temperature: 1.285714
Total energy: -276.150999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.150999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.223954 (E_RNA)
where:
Base-Base interactions energy: -197.914
where: short stacking energy: -71.350
Base-Backbone interact. energy: -0.014
local terms energy: -78.296581
where:
bonds (distance) C4'-P energy: -15.575
bonds (distance) P-C4' energy: -17.459
flat angles C4'-P-C4' energy: -20.275
flat angles P-C4'-P energy: -12.724
tors. eta vs tors. theta energy: -12.264
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: 1
=====================================
Write number: 426
Temperature: 1.350000
Total energy: -268.582946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.582946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.925659 (E_RNA)
where:
Base-Base interactions energy: -192.750
where: short stacking energy: -69.605
Base-Backbone interact. energy: -0.663
local terms energy: -75.512292
where:
bonds (distance) C4'-P energy: -17.944
bonds (distance) P-C4' energy: -16.389
flat angles C4'-P-C4' energy: -14.106
flat angles P-C4'-P energy: -10.158
tors. eta vs tors. theta energy: -16.916
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: 1, replica: 5
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -344.635085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.635085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.784784 (E_RNA)
where:
Base-Base interactions energy: -239.522
where: short stacking energy: -99.175
Base-Backbone interact. energy: -0.464
local terms energy: -104.798878
where:
bonds (distance) C4'-P energy: -20.635
bonds (distance) P-C4' energy: -18.995
flat angles C4'-P-C4' energy: -24.237
flat angles P-C4'-P energy: -13.731
tors. eta vs tors. theta energy: -27.200
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: 427
Temperature: 0.964286
Total energy: -318.038826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.038826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.051201 (E_RNA)
where:
Base-Base interactions energy: -227.763
where: short stacking energy: -86.822
Base-Backbone interact. energy: 1.609
local terms energy: -91.896835
where:
bonds (distance) C4'-P energy: -15.802
bonds (distance) P-C4' energy: -18.374
flat angles C4'-P-C4' energy: -21.411
flat angles P-C4'-P energy: -14.043
tors. eta vs tors. theta energy: -22.267
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 427
Temperature: 1.028571
Total energy: -324.038810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.038810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.089210 (E_RNA)
where:
Base-Base interactions energy: -232.818
where: short stacking energy: -94.096
Base-Backbone interact. energy: -0.537
local terms energy: -90.734023
where:
bonds (distance) C4'-P energy: -17.289
bonds (distance) P-C4' energy: -19.610
flat angles C4'-P-C4' energy: -20.491
flat angles P-C4'-P energy: -14.174
tors. eta vs tors. theta energy: -19.170
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: 427
Temperature: 1.092857
Total energy: -320.118471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.118471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.241611 (E_RNA)
where:
Base-Base interactions energy: -243.616
where: short stacking energy: -99.523
Base-Backbone interact. energy: -0.488
local terms energy: -76.137207
where:
bonds (distance) C4'-P energy: -8.416
bonds (distance) P-C4' energy: -11.476
flat angles C4'-P-C4' energy: -20.439
flat angles P-C4'-P energy: -12.271
tors. eta vs tors. theta energy: -23.535
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: 3
=====================================
Write number: 427
Temperature: 1.157143
Total energy: -302.116377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.116377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.206012 (E_RNA)
where:
Base-Base interactions energy: -210.547
where: short stacking energy: -77.500
Base-Backbone interact. energy: -0.041
local terms energy: -91.618382
where:
bonds (distance) C4'-P energy: -14.331
bonds (distance) P-C4' energy: -19.048
flat angles C4'-P-C4' energy: -19.885
flat angles P-C4'-P energy: -14.420
tors. eta vs tors. theta energy: -23.933
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: 6
=====================================
Write number: 427
Temperature: 1.221429
Total energy: -289.743412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.743412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.776580 (E_RNA)
where:
Base-Base interactions energy: -211.845
where: short stacking energy: -81.129
Base-Backbone interact. energy: 0.385
local terms energy: -78.316693
where:
bonds (distance) C4'-P energy: -15.662
bonds (distance) P-C4' energy: -17.580
flat angles C4'-P-C4' energy: -15.295
flat angles P-C4'-P energy: -11.644
tors. eta vs tors. theta energy: -18.136
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: 4
=====================================
Write number: 427
Temperature: 1.285714
Total energy: -274.198351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.198351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.296952 (E_RNA)
where:
Base-Base interactions energy: -195.389
where: short stacking energy: -82.632
Base-Backbone interact. energy: -1.166
local terms energy: -77.741840
where:
bonds (distance) C4'-P energy: -17.671
bonds (distance) P-C4' energy: -3.333
flat angles C4'-P-C4' energy: -20.106
flat angles P-C4'-P energy: -14.141
tors. eta vs tors. theta energy: -22.492
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 427
Temperature: 1.350000
Total energy: -260.070484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.070484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.070484 (E_RNA)
where:
Base-Base interactions energy: -187.904
where: short stacking energy: -66.790
Base-Backbone interact. energy: -0.409
local terms energy: -71.756891
where:
bonds (distance) C4'-P energy: -21.434
bonds (distance) P-C4' energy: -11.953
flat angles C4'-P-C4' energy: -13.994
flat angles P-C4'-P energy: -7.841
tors. eta vs tors. theta energy: -16.534
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: 1, replica: 5
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -331.255695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.255695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.470717 (E_RNA)
where:
Base-Base interactions energy: -233.126
where: short stacking energy: -96.408
Base-Backbone interact. energy: -0.681
local terms energy: -97.663343
where:
bonds (distance) C4'-P energy: -17.907
bonds (distance) P-C4' energy: -19.798
flat angles C4'-P-C4' energy: -23.112
flat angles P-C4'-P energy: -12.876
tors. eta vs tors. theta energy: -23.970
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 428
Temperature: 0.964286
Total energy: -321.944885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.944885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.069137 (E_RNA)
where:
Base-Base interactions energy: -224.521
where: short stacking energy: -89.699
Base-Backbone interact. energy: -1.337
local terms energy: -96.211264
where:
bonds (distance) C4'-P energy: -22.098
bonds (distance) P-C4' energy: -19.625
flat angles C4'-P-C4' energy: -15.502
flat angles P-C4'-P energy: -12.201
tors. eta vs tors. theta energy: -26.786
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: 428
Temperature: 1.028571
Total energy: -310.933655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.933655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.142345 (E_RNA)
where:
Base-Base interactions energy: -221.439
where: short stacking energy: -85.647
Base-Backbone interact. energy: -0.469
local terms energy: -89.234144
where:
bonds (distance) C4'-P energy: -13.403
bonds (distance) P-C4' energy: -18.850
flat angles C4'-P-C4' energy: -19.801
flat angles P-C4'-P energy: -14.535
tors. eta vs tors. theta energy: -22.646
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 428
Temperature: 1.092857
Total energy: -321.324284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.324284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.568339 (E_RNA)
where:
Base-Base interactions energy: -229.455
where: short stacking energy: -88.126
Base-Backbone interact. energy: -0.432
local terms energy: -91.681220
where:
bonds (distance) C4'-P energy: -22.862
bonds (distance) P-C4' energy: -16.291
flat angles C4'-P-C4' energy: -19.771
flat angles P-C4'-P energy: -11.201
tors. eta vs tors. theta energy: -21.556
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: 3
=====================================
Write number: 428
Temperature: 1.157143
Total energy: -316.468331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.468331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.512247 (E_RNA)
where:
Base-Base interactions energy: -240.114
where: short stacking energy: -91.955
Base-Backbone interact. energy: -0.441
local terms energy: -75.956850
where:
bonds (distance) C4'-P energy: -7.619
bonds (distance) P-C4' energy: -11.044
flat angles C4'-P-C4' energy: -18.671
flat angles P-C4'-P energy: -13.827
tors. eta vs tors. theta energy: -24.796
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: 428
Temperature: 1.221429
Total energy: -275.969879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.969879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.073477 (E_RNA)
where:
Base-Base interactions energy: -203.339
where: short stacking energy: -72.553
Base-Backbone interact. energy: -1.264
local terms energy: -71.469817
where:
bonds (distance) C4'-P energy: -11.744
bonds (distance) P-C4' energy: -18.722
flat angles C4'-P-C4' energy: -14.805
flat angles P-C4'-P energy: -12.757
tors. eta vs tors. theta energy: -13.441
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 428
Temperature: 1.285714
Total energy: -285.312379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.312379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.378302 (E_RNA)
where:
Base-Base interactions energy: -208.553
where: short stacking energy: -76.995
Base-Backbone interact. energy: 1.843
local terms energy: -78.668840
where:
bonds (distance) C4'-P energy: -17.289
bonds (distance) P-C4' energy: -11.842
flat angles C4'-P-C4' energy: -15.087
flat angles P-C4'-P energy: -16.281
tors. eta vs tors. theta energy: -18.170
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: 8, replica: 4
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -268.596183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.596183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.240358 (E_RNA)
where:
Base-Base interactions energy: -200.487
where: short stacking energy: -75.301
Base-Backbone interact. energy: -0.492
local terms energy: -68.260971
where:
bonds (distance) C4'-P energy: -14.513
bonds (distance) P-C4' energy: -13.769
flat angles C4'-P-C4' energy: -19.383
flat angles P-C4'-P energy: -5.312
tors. eta vs tors. theta energy: -15.284
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: 1, replica: 5
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -338.970294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.970294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.083559 (E_RNA)
where:
Base-Base interactions energy: -237.033
where: short stacking energy: -97.738
Base-Backbone interact. energy: 1.349
local terms energy: -103.399865
where:
bonds (distance) C4'-P energy: -20.455
bonds (distance) P-C4' energy: -22.216
flat angles C4'-P-C4' energy: -22.477
flat angles P-C4'-P energy: -14.303
tors. eta vs tors. theta energy: -23.949
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 429
Temperature: 0.964286
Total energy: -330.813730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.813730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.876813 (E_RNA)
where:
Base-Base interactions energy: -228.372
where: short stacking energy: -93.378
Base-Backbone interact. energy: 2.868
local terms energy: -105.372770
where:
bonds (distance) C4'-P energy: -21.843
bonds (distance) P-C4' energy: -20.039
flat angles C4'-P-C4' energy: -23.112
flat angles P-C4'-P energy: -16.742
tors. eta vs tors. theta energy: -23.637
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: 7
=====================================
Write number: 429
Temperature: 1.028571
Total energy: -316.865765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.865765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.889548 (E_RNA)
where:
Base-Base interactions energy: -223.294
where: short stacking energy: -90.492
Base-Backbone interact. energy: -0.331
local terms energy: -93.264100
where:
bonds (distance) C4'-P energy: -12.215
bonds (distance) P-C4' energy: -15.109
flat angles C4'-P-C4' energy: -21.589
flat angles P-C4'-P energy: -17.073
tors. eta vs tors. theta energy: -27.277
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: 3
=====================================
Write number: 429
Temperature: 1.092857
Total energy: -317.868599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.868599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.031643 (E_RNA)
where:
Base-Base interactions energy: -238.318
where: short stacking energy: -98.168
Base-Backbone interact. energy: -0.541
local terms energy: -79.172383
where:
bonds (distance) C4'-P energy: -15.280
bonds (distance) P-C4' energy: -13.372
flat angles C4'-P-C4' energy: -19.235
flat angles P-C4'-P energy: -9.896
tors. eta vs tors. theta energy: -21.389
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: 8
=====================================
Write number: 429
Temperature: 1.157143
Total energy: -306.573522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.573522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.770831 (E_RNA)
where:
Base-Base interactions energy: -227.970
where: short stacking energy: -85.806
Base-Backbone interact. energy: -0.616
local terms energy: -78.184823
where:
bonds (distance) C4'-P energy: -10.456
bonds (distance) P-C4' energy: -18.601
flat angles C4'-P-C4' energy: -18.056
flat angles P-C4'-P energy: -12.379
tors. eta vs tors. theta energy: -18.693
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 429
Temperature: 1.221429
Total energy: -277.491518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.491518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.628761 (E_RNA)
where:
Base-Base interactions energy: -202.493
where: short stacking energy: -72.543
Base-Backbone interact. energy: -0.676
local terms energy: -74.459290
where:
bonds (distance) C4'-P energy: -17.708
bonds (distance) P-C4' energy: -11.805
flat angles C4'-P-C4' energy: -16.058
flat angles P-C4'-P energy: -15.072
tors. eta vs tors. theta energy: -13.816
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 429
Temperature: 1.285714
Total energy: -264.205883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.205883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.517567 (E_RNA)
where:
Base-Base interactions energy: -187.914
where: short stacking energy: -66.122
Base-Backbone interact. energy: 1.520
local terms energy: -80.123725
where:
bonds (distance) C4'-P energy: -11.969
bonds (distance) P-C4' energy: -23.942
flat angles C4'-P-C4' energy: -15.608
flat angles P-C4'-P energy: -12.687
tors. eta vs tors. theta energy: -15.918
Dist. restrs. and SS energy: 2.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -267.249747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.249747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.012681 (E_RNA)
where:
Base-Base interactions energy: -188.319
where: short stacking energy: -66.162
Base-Backbone interact. energy: -0.215
local terms energy: -79.478532
where:
bonds (distance) C4'-P energy: -19.051
bonds (distance) P-C4' energy: -16.471
flat angles C4'-P-C4' energy: -20.087
flat angles P-C4'-P energy: -9.003
tors. eta vs tors. theta energy: -14.867
Dist. restrs. and SS energy: 0.763 (S_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: 430
Temperature: 0.900000
Total energy: -334.289205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.289205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.548529 (E_RNA)
where:
Base-Base interactions energy: -234.452
where: short stacking energy: -92.418
Base-Backbone interact. energy: -0.583
local terms energy: -99.513433
where:
bonds (distance) C4'-P energy: -16.649
bonds (distance) P-C4' energy: -19.420
flat angles C4'-P-C4' energy: -19.904
flat angles P-C4'-P energy: -17.126
tors. eta vs tors. theta energy: -26.414
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 430
Temperature: 0.964286
Total energy: -326.523705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.523705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.626007 (E_RNA)
where:
Base-Base interactions energy: -233.676
where: short stacking energy: -89.918
Base-Backbone interact. energy: -0.919
local terms energy: -92.030902
where:
bonds (distance) C4'-P energy: -16.014
bonds (distance) P-C4' energy: -21.456
flat angles C4'-P-C4' energy: -21.730
flat angles P-C4'-P energy: -10.993
tors. eta vs tors. theta energy: -21.837
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: 7
=====================================
Write number: 430
Temperature: 1.028571
Total energy: -325.074544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.074544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.289052 (E_RNA)
where:
Base-Base interactions energy: -234.492
where: short stacking energy: -99.088
Base-Backbone interact. energy: -0.436
local terms energy: -90.361066
where:
bonds (distance) C4'-P energy: -9.046
bonds (distance) P-C4' energy: -19.158
flat angles C4'-P-C4' energy: -20.801
flat angles P-C4'-P energy: -15.267
tors. eta vs tors. theta energy: -26.089
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: 4, replica: 3
=====================================
Write number: 430
Temperature: 1.092857
Total energy: -309.820184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.820184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.100969 (E_RNA)
where:
Base-Base interactions energy: -220.935
where: short stacking energy: -86.577
Base-Backbone interact. energy: -0.704
local terms energy: -88.461984
where:
bonds (distance) C4'-P energy: -21.124
bonds (distance) P-C4' energy: -15.305
flat angles C4'-P-C4' energy: -15.971
flat angles P-C4'-P energy: -14.665
tors. eta vs tors. theta energy: -21.397
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 430
Temperature: 1.157143
Total energy: -318.152495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.152495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.321613 (E_RNA)
where:
Base-Base interactions energy: -229.291
where: short stacking energy: -91.183
Base-Backbone interact. energy: -0.328
local terms energy: -88.702779
where:
bonds (distance) C4'-P energy: -17.372
bonds (distance) P-C4' energy: -17.783
flat angles C4'-P-C4' energy: -20.334
flat angles P-C4'-P energy: -12.053
tors. eta vs tors. theta energy: -21.160
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: 1
=====================================
Write number: 430
Temperature: 1.221429
Total energy: -275.170504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.170504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.401358 (E_RNA)
where:
Base-Base interactions energy: -201.569
where: short stacking energy: -74.002
Base-Backbone interact. energy: -0.772
local terms energy: -73.060296
where:
bonds (distance) C4'-P energy: -14.272
bonds (distance) P-C4' energy: -15.991
flat angles C4'-P-C4' energy: -14.491
flat angles P-C4'-P energy: -12.853
tors. eta vs tors. theta energy: -15.453
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: 4
=====================================
Write number: 430
Temperature: 1.285714
Total energy: -247.645792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.645792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.136554 (E_RNA)
where:
Base-Base interactions energy: -173.708
where: short stacking energy: -69.494
Base-Backbone interact. energy: -0.475
local terms energy: -75.953555
where:
bonds (distance) C4'-P energy: -14.471
bonds (distance) P-C4' energy: -15.160
flat angles C4'-P-C4' energy: -17.645
flat angles P-C4'-P energy: -11.375
tors. eta vs tors. theta energy: -17.302
Dist. restrs. and SS energy: 2.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -267.915852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.915852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.672859 (E_RNA)
where:
Base-Base interactions energy: -187.502
where: short stacking energy: -72.761
Base-Backbone interact. energy: -0.317
local terms energy: -84.853968
where:
bonds (distance) C4'-P energy: -15.013
bonds (distance) P-C4' energy: -17.653
flat angles C4'-P-C4' energy: -20.065
flat angles P-C4'-P energy: -12.806
tors. eta vs tors. theta energy: -19.316
Dist. restrs. and SS energy: 4.757 (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: 2
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -335.629720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.629720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.697967 (E_RNA)
where:
Base-Base interactions energy: -244.498
where: short stacking energy: -97.269
Base-Backbone interact. energy: -0.285
local terms energy: -90.914175
where:
bonds (distance) C4'-P energy: -12.650
bonds (distance) P-C4' energy: -19.710
flat angles C4'-P-C4' energy: -16.280
flat angles P-C4'-P energy: -16.755
tors. eta vs tors. theta energy: -25.520
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: 7
=====================================
Write number: 431
Temperature: 0.964286
Total energy: -330.973164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.973164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.226796 (E_RNA)
where:
Base-Base interactions energy: -232.776
where: short stacking energy: -97.691
Base-Backbone interact. energy: 0.690
local terms energy: -99.141179
where:
bonds (distance) C4'-P energy: -17.066
bonds (distance) P-C4' energy: -20.268
flat angles C4'-P-C4' energy: -21.076
flat angles P-C4'-P energy: -15.384
tors. eta vs tors. theta energy: -25.347
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 431
Temperature: 1.028571
Total energy: -327.842203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.842203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.984986 (E_RNA)
where:
Base-Base interactions energy: -233.421
where: short stacking energy: -98.710
Base-Backbone interact. energy: 0.114
local terms energy: -94.678474
where:
bonds (distance) C4'-P energy: -20.051
bonds (distance) P-C4' energy: -22.004
flat angles C4'-P-C4' energy: -15.969
flat angles P-C4'-P energy: -13.650
tors. eta vs tors. theta energy: -23.004
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 431
Temperature: 1.092857
Total energy: -318.691809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.691809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.926698 (E_RNA)
where:
Base-Base interactions energy: -228.282
where: short stacking energy: -89.762
Base-Backbone interact. energy: -0.547
local terms energy: -90.097462
where:
bonds (distance) C4'-P energy: -17.729
bonds (distance) P-C4' energy: -16.190
flat angles C4'-P-C4' energy: -18.766
flat angles P-C4'-P energy: -16.262
tors. eta vs tors. theta energy: -21.150
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 431
Temperature: 1.157143
Total energy: -295.638044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.638044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.837857 (E_RNA)
where:
Base-Base interactions energy: -209.609
where: short stacking energy: -80.202
Base-Backbone interact. energy: -0.760
local terms energy: -85.467991
where:
bonds (distance) C4'-P energy: -18.610
bonds (distance) P-C4' energy: -21.539
flat angles C4'-P-C4' energy: -14.837
flat angles P-C4'-P energy: -9.435
tors. eta vs tors. theta energy: -21.047
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 431
Temperature: 1.221429
Total energy: -282.311578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.311578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.360972 (E_RNA)
where:
Base-Base interactions energy: -198.593
where: short stacking energy: -73.934
Base-Backbone interact. energy: -0.025
local terms energy: -83.742725
where:
bonds (distance) C4'-P energy: -15.112
bonds (distance) P-C4' energy: -21.025
flat angles C4'-P-C4' energy: -19.746
flat angles P-C4'-P energy: -11.182
tors. eta vs tors. theta energy: -16.678
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: 4
=====================================
Write number: 431
Temperature: 1.285714
Total energy: -268.514101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.514101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.190640 (E_RNA)
where:
Base-Base interactions energy: -197.913
where: short stacking energy: -79.430
Base-Backbone interact. energy: -0.698
local terms energy: -70.579474
where:
bonds (distance) C4'-P energy: -16.899
bonds (distance) P-C4' energy: -13.814
flat angles C4'-P-C4' energy: -18.494
flat angles P-C4'-P energy: -9.869
tors. eta vs tors. theta energy: -11.502
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: 8, replica: 6
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -264.815860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.815860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.032301 (E_RNA)
where:
Base-Base interactions energy: -201.336
where: short stacking energy: -67.216
Base-Backbone interact. energy: -1.304
local terms energy: -62.392166
where:
bonds (distance) C4'-P energy: -12.433
bonds (distance) P-C4' energy: -11.920
flat angles C4'-P-C4' energy: -16.096
flat angles P-C4'-P energy: -4.490
tors. eta vs tors. theta energy: -17.453
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: 2
=====================================
Write number: 432
Temperature: 0.900000
Total energy: -339.708023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.708023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.902380 (E_RNA)
where:
Base-Base interactions energy: -249.031
where: short stacking energy: -103.591
Base-Backbone interact. energy: -0.468
local terms energy: -90.402388
where:
bonds (distance) C4'-P energy: -14.454
bonds (distance) P-C4' energy: -19.934
flat angles C4'-P-C4' energy: -17.631
flat angles P-C4'-P energy: -14.389
tors. eta vs tors. theta energy: -23.994
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 432
Temperature: 0.964286
Total energy: -328.052086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.052086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.191502 (E_RNA)
where:
Base-Base interactions energy: -227.306
where: short stacking energy: -86.718
Base-Backbone interact. energy: -0.394
local terms energy: -100.491453
where:
bonds (distance) C4'-P energy: -20.772
bonds (distance) P-C4' energy: -24.023
flat angles C4'-P-C4' energy: -17.819
flat angles P-C4'-P energy: -14.741
tors. eta vs tors. theta energy: -23.137
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: 5
=====================================
Write number: 432
Temperature: 1.028571
Total energy: -320.851115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.851115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.874923 (E_RNA)
where:
Base-Base interactions energy: -237.882
where: short stacking energy: -100.451
Base-Backbone interact. energy: -0.574
local terms energy: -82.419074
where:
bonds (distance) C4'-P energy: -14.992
bonds (distance) P-C4' energy: -18.165
flat angles C4'-P-C4' energy: -17.356
flat angles P-C4'-P energy: -8.062
tors. eta vs tors. theta energy: -23.844
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 432
Temperature: 1.092857
Total energy: -306.143240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.143240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.441552 (E_RNA)
where:
Base-Base interactions energy: -216.415
where: short stacking energy: -82.857
Base-Backbone interact. energy: -0.243
local terms energy: -89.783611
where:
bonds (distance) C4'-P energy: -19.135
bonds (distance) P-C4' energy: -16.608
flat angles C4'-P-C4' energy: -18.631
flat angles P-C4'-P energy: -15.520
tors. eta vs tors. theta energy: -19.890
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: 1
=====================================
Write number: 432
Temperature: 1.157143
Total energy: -284.731022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.731022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.187184 (E_RNA)
where:
Base-Base interactions energy: -206.516
where: short stacking energy: -77.861
Base-Backbone interact. energy: -0.451
local terms energy: -78.220163
where:
bonds (distance) C4'-P energy: -14.304
bonds (distance) P-C4' energy: -20.699
flat angles C4'-P-C4' energy: -14.424
flat angles P-C4'-P energy: -12.897
tors. eta vs tors. theta energy: -15.896
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 432
Temperature: 1.221429
Total energy: -287.340008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.340008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.522486 (E_RNA)
where:
Base-Base interactions energy: -210.588
where: short stacking energy: -76.839
Base-Backbone interact. energy: -0.913
local terms energy: -76.022096
where:
bonds (distance) C4'-P energy: -11.210
bonds (distance) P-C4' energy: -20.682
flat angles C4'-P-C4' energy: -13.080
flat angles P-C4'-P energy: -12.184
tors. eta vs tors. theta energy: -18.865
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: 432
Temperature: 1.285714
Total energy: -301.692437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.692437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.811729 (E_RNA)
where:
Base-Base interactions energy: -221.790
where: short stacking energy: -88.450
Base-Backbone interact. energy: -0.685
local terms energy: -79.337174
where:
bonds (distance) C4'-P energy: -16.693
bonds (distance) P-C4' energy: -14.239
flat angles C4'-P-C4' energy: -21.359
flat angles P-C4'-P energy: -5.695
tors. eta vs tors. theta energy: -21.351
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: 6
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -258.508483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.508483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.746716 (E_RNA)
where:
Base-Base interactions energy: -194.811
where: short stacking energy: -65.180
Base-Backbone interact. energy: -0.935
local terms energy: -62.999984
where:
bonds (distance) C4'-P energy: -14.811
bonds (distance) P-C4' energy: -7.497
flat angles C4'-P-C4' energy: -11.361
flat angles P-C4'-P energy: -12.586
tors. eta vs tors. theta energy: -16.746
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: 2
=====================================
Write number: 433
Temperature: 0.900000
Total energy: -330.386497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.386497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.575779 (E_RNA)
where:
Base-Base interactions energy: -231.793
where: short stacking energy: -98.051
Base-Backbone interact. energy: -0.344
local terms energy: -98.439218
where:
bonds (distance) C4'-P energy: -19.062
bonds (distance) P-C4' energy: -17.599
flat angles C4'-P-C4' energy: -21.768
flat angles P-C4'-P energy: -15.997
tors. eta vs tors. theta energy: -24.014
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: 433
Temperature: 0.964286
Total energy: -338.548613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.548613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.769979 (E_RNA)
where:
Base-Base interactions energy: -232.134
where: short stacking energy: -98.764
Base-Backbone interact. energy: -0.455
local terms energy: -106.180871
where:
bonds (distance) C4'-P energy: -20.159
bonds (distance) P-C4' energy: -20.313
flat angles C4'-P-C4' energy: -21.292
flat angles P-C4'-P energy: -17.884
tors. eta vs tors. theta energy: -26.532
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 433
Temperature: 1.028571
Total energy: -319.482064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.482064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.497049 (E_RNA)
where:
Base-Base interactions energy: -229.804
where: short stacking energy: -89.010
Base-Backbone interact. energy: 1.202
local terms energy: -90.894556
where:
bonds (distance) C4'-P energy: -14.020
bonds (distance) P-C4' energy: -15.809
flat angles C4'-P-C4' energy: -20.649
flat angles P-C4'-P energy: -18.349
tors. eta vs tors. theta energy: -22.068
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 433
Temperature: 1.092857
Total energy: -295.187785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.187785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.258503 (E_RNA)
where:
Base-Base interactions energy: -213.457
where: short stacking energy: -76.049
Base-Backbone interact. energy: -0.934
local terms energy: -80.866714
where:
bonds (distance) C4'-P energy: -18.669
bonds (distance) P-C4' energy: -17.392
flat angles C4'-P-C4' energy: -14.112
flat angles P-C4'-P energy: -11.064
tors. eta vs tors. theta energy: -19.629
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: 8
=====================================
Write number: 433
Temperature: 1.157143
Total energy: -308.653079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.653079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.374045 (E_RNA)
where:
Base-Base interactions energy: -229.443
where: short stacking energy: -90.235
Base-Backbone interact. energy: 0.231
local terms energy: -80.161876
where:
bonds (distance) C4'-P energy: -18.537
bonds (distance) P-C4' energy: -15.850
flat angles C4'-P-C4' energy: -16.526
flat angles P-C4'-P energy: -7.703
tors. eta vs tors. theta energy: -21.546
Dist. restrs. and SS energy: 0.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 433
Temperature: 1.221429
Total energy: -294.978539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.978539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.210195 (E_RNA)
where:
Base-Base interactions energy: -210.010
where: short stacking energy: -88.141
Base-Backbone interact. energy: -0.339
local terms energy: -84.861466
where:
bonds (distance) C4'-P energy: -12.438
bonds (distance) P-C4' energy: -19.394
flat angles C4'-P-C4' energy: -17.264
flat angles P-C4'-P energy: -10.076
tors. eta vs tors. theta energy: -25.689
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: 3
=====================================
Write number: 433
Temperature: 1.285714
Total energy: -278.452349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.452349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.846607 (E_RNA)
where:
Base-Base interactions energy: -199.193
where: short stacking energy: -76.070
Base-Backbone interact. energy: -0.651
local terms energy: -79.002468
where:
bonds (distance) C4'-P energy: -16.490
bonds (distance) P-C4' energy: -13.779
flat angles C4'-P-C4' energy: -20.153
flat angles P-C4'-P energy: -9.997
tors. eta vs tors. theta energy: -18.583
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -284.072544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.072544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.251334 (E_RNA)
where:
Base-Base interactions energy: -198.856
where: short stacking energy: -79.324
Base-Backbone interact. energy: -0.273
local terms energy: -85.122411
where:
bonds (distance) C4'-P energy: -13.435
bonds (distance) P-C4' energy: -16.123
flat angles C4'-P-C4' energy: -21.440
flat angles P-C4'-P energy: -11.770
tors. eta vs tors. theta energy: -22.354
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -346.911013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.911013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.946028 (E_RNA)
where:
Base-Base interactions energy: -244.857
where: short stacking energy: -100.940
Base-Backbone interact. energy: -0.893
local terms energy: -101.195935
where:
bonds (distance) C4'-P energy: -16.549
bonds (distance) P-C4' energy: -23.508
flat angles C4'-P-C4' energy: -20.495
flat angles P-C4'-P energy: -15.011
tors. eta vs tors. theta energy: -25.633
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: 2
=====================================
Write number: 434
Temperature: 0.964286
Total energy: -330.611721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.611721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.644906 (E_RNA)
where:
Base-Base interactions energy: -233.751
where: short stacking energy: -88.950
Base-Backbone interact. energy: -0.699
local terms energy: -96.195465
where:
bonds (distance) C4'-P energy: -17.592
bonds (distance) P-C4' energy: -20.034
flat angles C4'-P-C4' energy: -19.173
flat angles P-C4'-P energy: -15.582
tors. eta vs tors. theta energy: -23.815
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 434
Temperature: 1.028571
Total energy: -324.678168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.678168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.734999 (E_RNA)
where:
Base-Base interactions energy: -228.821
where: short stacking energy: -96.657
Base-Backbone interact. energy: 0.466
local terms energy: -96.379142
where:
bonds (distance) C4'-P energy: -14.835
bonds (distance) P-C4' energy: -19.869
flat angles C4'-P-C4' energy: -22.822
flat angles P-C4'-P energy: -13.052
tors. eta vs tors. theta energy: -25.802
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: 1
=====================================
Write number: 434
Temperature: 1.092857
Total energy: -296.716995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.716995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.781625 (E_RNA)
where:
Base-Base interactions energy: -214.909
where: short stacking energy: -75.892
Base-Backbone interact. energy: -0.644
local terms energy: -81.228469
where:
bonds (distance) C4'-P energy: -19.579
bonds (distance) P-C4' energy: -15.143
flat angles C4'-P-C4' energy: -17.174
flat angles P-C4'-P energy: -13.683
tors. eta vs tors. theta energy: -15.650
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: 434
Temperature: 1.157143
Total energy: -323.717987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.717987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.722478 (E_RNA)
where:
Base-Base interactions energy: -232.533
where: short stacking energy: -88.797
Base-Backbone interact. energy: -0.377
local terms energy: -90.811955
where:
bonds (distance) C4'-P energy: -12.038
bonds (distance) P-C4' energy: -21.443
flat angles C4'-P-C4' energy: -20.925
flat angles P-C4'-P energy: -13.142
tors. eta vs tors. theta energy: -23.265
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: 434
Temperature: 1.221429
Total energy: -296.600068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.600068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.677712 (E_RNA)
where:
Base-Base interactions energy: -208.344
where: short stacking energy: -84.839
Base-Backbone interact. energy: -0.404
local terms energy: -87.929880
where:
bonds (distance) C4'-P energy: -18.081
bonds (distance) P-C4' energy: -16.531
flat angles C4'-P-C4' energy: -14.520
flat angles P-C4'-P energy: -14.041
tors. eta vs tors. theta energy: -24.756
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 434
Temperature: 1.285714
Total energy: -275.296091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.296091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.493675 (E_RNA)
where:
Base-Base interactions energy: -203.337
where: short stacking energy: -76.051
Base-Backbone interact. energy: 0.626
local terms energy: -72.782300
where:
bonds (distance) C4'-P energy: -12.102
bonds (distance) P-C4' energy: -14.671
flat angles C4'-P-C4' energy: -15.126
flat angles P-C4'-P energy: -12.592
tors. eta vs tors. theta energy: -18.291
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: 3
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -280.489477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.489477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.770592 (E_RNA)
where:
Base-Base interactions energy: -197.148
where: short stacking energy: -72.312
Base-Backbone interact. energy: -0.360
local terms energy: -83.262491
where:
bonds (distance) C4'-P energy: -19.841
bonds (distance) P-C4' energy: -17.531
flat angles C4'-P-C4' energy: -19.757
flat angles P-C4'-P energy: -11.777
tors. eta vs tors. theta energy: -14.357
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: 5
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -333.445278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.445278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.707413 (E_RNA)
where:
Base-Base interactions energy: -231.437
where: short stacking energy: -86.460
Base-Backbone interact. energy: -0.489
local terms energy: -101.781623
where:
bonds (distance) C4'-P energy: -17.964
bonds (distance) P-C4' energy: -18.439
flat angles C4'-P-C4' energy: -23.302
flat angles P-C4'-P energy: -14.207
tors. eta vs tors. theta energy: -27.870
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 435
Temperature: 0.964286
Total energy: -329.752391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.752391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.787439 (E_RNA)
where:
Base-Base interactions energy: -235.324
where: short stacking energy: -96.706
Base-Backbone interact. energy: -1.205
local terms energy: -93.258712
where:
bonds (distance) C4'-P energy: -15.923
bonds (distance) P-C4' energy: -15.125
flat angles C4'-P-C4' energy: -21.507
flat angles P-C4'-P energy: -16.013
tors. eta vs tors. theta energy: -24.691
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: 435
Temperature: 1.028571
Total energy: -330.181208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.181208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.367140 (E_RNA)
where:
Base-Base interactions energy: -234.819
where: short stacking energy: -94.992
Base-Backbone interact. energy: -0.570
local terms energy: -94.977583
where:
bonds (distance) C4'-P energy: -14.685
bonds (distance) P-C4' energy: -18.137
flat angles C4'-P-C4' energy: -21.578
flat angles P-C4'-P energy: -16.234
tors. eta vs tors. theta energy: -24.344
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 435
Temperature: 1.092857
Total energy: -299.726363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.726363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.883966 (E_RNA)
where:
Base-Base interactions energy: -210.440
where: short stacking energy: -77.622
Base-Backbone interact. energy: -0.421
local terms energy: -89.023693
where:
bonds (distance) C4'-P energy: -14.810
bonds (distance) P-C4' energy: -18.421
flat angles C4'-P-C4' energy: -23.915
flat angles P-C4'-P energy: -11.051
tors. eta vs tors. theta energy: -20.827
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 435
Temperature: 1.157143
Total energy: -319.088425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.088425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.144769 (E_RNA)
where:
Base-Base interactions energy: -231.134
where: short stacking energy: -84.729
Base-Backbone interact. energy: -0.914
local terms energy: -87.096201
where:
bonds (distance) C4'-P energy: -18.441
bonds (distance) P-C4' energy: -18.637
flat angles C4'-P-C4' energy: -19.143
flat angles P-C4'-P energy: -11.027
tors. eta vs tors. theta energy: -19.848
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 435
Temperature: 1.221429
Total energy: -310.909193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.909193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.120427 (E_RNA)
where:
Base-Base interactions energy: -224.381
where: short stacking energy: -85.156
Base-Backbone interact. energy: -0.371
local terms energy: -86.368196
where:
bonds (distance) C4'-P energy: -17.642
bonds (distance) P-C4' energy: -18.681
flat angles C4'-P-C4' energy: -18.352
flat angles P-C4'-P energy: -12.892
tors. eta vs tors. theta energy: -18.801
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: 7, replica: 4
=====================================
Write number: 435
Temperature: 1.285714
Total energy: -283.831757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.831757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.028284 (E_RNA)
where:
Base-Base interactions energy: -198.341
where: short stacking energy: -81.744
Base-Backbone interact. energy: -0.682
local terms energy: -85.005213
where:
bonds (distance) C4'-P energy: -13.523
bonds (distance) P-C4' energy: -17.018
flat angles C4'-P-C4' energy: -19.796
flat angles P-C4'-P energy: -12.506
tors. eta vs tors. theta energy: -22.163
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 435
Temperature: 1.350000
Total energy: -268.878896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.878896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.040693 (E_RNA)
where:
Base-Base interactions energy: -200.790
where: short stacking energy: -72.684
Base-Backbone interact. energy: -0.178
local terms energy: -68.072857
where:
bonds (distance) C4'-P energy: -12.213
bonds (distance) P-C4' energy: -17.262
flat angles C4'-P-C4' energy: -15.039
flat angles P-C4'-P energy: -6.765
tors. eta vs tors. theta energy: -16.793
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: 1, replica: 7
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -338.619229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.619229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.621201 (E_RNA)
where:
Base-Base interactions energy: -234.539
where: short stacking energy: -95.475
Base-Backbone interact. energy: -0.991
local terms energy: -103.091016
where:
bonds (distance) C4'-P energy: -15.728
bonds (distance) P-C4' energy: -24.005
flat angles C4'-P-C4' energy: -22.096
flat angles P-C4'-P energy: -13.649
tors. eta vs tors. theta energy: -27.613
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: 436
Temperature: 0.964286
Total energy: -323.937601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.937601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.046126 (E_RNA)
where:
Base-Base interactions energy: -238.517
where: short stacking energy: -94.507
Base-Backbone interact. energy: -0.551
local terms energy: -84.977948
where:
bonds (distance) C4'-P energy: -13.749
bonds (distance) P-C4' energy: -11.887
flat angles C4'-P-C4' energy: -19.634
flat angles P-C4'-P energy: -14.533
tors. eta vs tors. theta energy: -25.174
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: 2
=====================================
Write number: 436
Temperature: 1.028571
Total energy: -331.585342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.585342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.678096 (E_RNA)
where:
Base-Base interactions energy: -229.697
where: short stacking energy: -91.028
Base-Backbone interact. energy: -0.713
local terms energy: -101.268180
where:
bonds (distance) C4'-P energy: -17.510
bonds (distance) P-C4' energy: -18.246
flat angles C4'-P-C4' energy: -22.859
flat angles P-C4'-P energy: -16.588
tors. eta vs tors. theta energy: -26.066
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 436
Temperature: 1.092857
Total energy: -315.306124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.306124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.353436 (E_RNA)
where:
Base-Base interactions energy: -225.990
where: short stacking energy: -88.541
Base-Backbone interact. energy: -0.456
local terms energy: -88.908395
where:
bonds (distance) C4'-P energy: -18.200
bonds (distance) P-C4' energy: -20.407
flat angles C4'-P-C4' energy: -16.412
flat angles P-C4'-P energy: -15.041
tors. eta vs tors. theta energy: -18.848
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 436
Temperature: 1.157143
Total energy: -289.499801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.499801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.789491 (E_RNA)
where:
Base-Base interactions energy: -203.089
where: short stacking energy: -69.059
Base-Backbone interact. energy: -0.525
local terms energy: -86.175729
where:
bonds (distance) C4'-P energy: -14.312
bonds (distance) P-C4' energy: -21.824
flat angles C4'-P-C4' energy: -17.046
flat angles P-C4'-P energy: -12.782
tors. eta vs tors. theta energy: -20.212
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: 8
=====================================
Write number: 436
Temperature: 1.221429
Total energy: -300.995867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.995867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.119190 (E_RNA)
where:
Base-Base interactions energy: -218.786
where: short stacking energy: -79.253
Base-Backbone interact. energy: -0.213
local terms energy: -82.119536
where:
bonds (distance) C4'-P energy: -16.507
bonds (distance) P-C4' energy: -17.844
flat angles C4'-P-C4' energy: -18.398
flat angles P-C4'-P energy: -8.950
tors. eta vs tors. theta energy: -20.422
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: 7, replica: 3
=====================================
Write number: 436
Temperature: 1.285714
Total energy: -283.138162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.138162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.877678 (E_RNA)
where:
Base-Base interactions energy: -201.589
where: short stacking energy: -79.210
Base-Backbone interact. energy: -0.242
local terms energy: -82.046605
where:
bonds (distance) C4'-P energy: -17.128
bonds (distance) P-C4' energy: -17.682
flat angles C4'-P-C4' energy: -12.513
flat angles P-C4'-P energy: -14.475
tors. eta vs tors. theta energy: -20.250
Dist. restrs. and SS energy: 0.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -282.813846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.813846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.955915 (E_RNA)
where:
Base-Base interactions energy: -203.235
where: short stacking energy: -78.204
Base-Backbone interact. energy: -0.408
local terms energy: -79.312587
where:
bonds (distance) C4'-P energy: -14.589
bonds (distance) P-C4' energy: -15.733
flat angles C4'-P-C4' energy: -14.200
flat angles P-C4'-P energy: -11.303
tors. eta vs tors. theta energy: -23.488
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: 1, replica: 7
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -328.764601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.764601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.953758 (E_RNA)
where:
Base-Base interactions energy: -220.347
where: short stacking energy: -88.950
Base-Backbone interact. energy: -0.750
local terms energy: -107.856795
where:
bonds (distance) C4'-P energy: -23.289
bonds (distance) P-C4' energy: -19.600
flat angles C4'-P-C4' energy: -20.860
flat angles P-C4'-P energy: -14.720
tors. eta vs tors. theta energy: -29.387
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 437
Temperature: 0.964286
Total energy: -326.887014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.887014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.054487 (E_RNA)
where:
Base-Base interactions energy: -239.914
where: short stacking energy: -90.860
Base-Backbone interact. energy: -0.871
local terms energy: -86.270064
where:
bonds (distance) C4'-P energy: -13.771
bonds (distance) P-C4' energy: -19.156
flat angles C4'-P-C4' energy: -16.119
flat angles P-C4'-P energy: -12.678
tors. eta vs tors. theta energy: -24.546
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 437
Temperature: 1.028571
Total energy: -315.489751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.489751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.546224 (E_RNA)
where:
Base-Base interactions energy: -225.853
where: short stacking energy: -85.470
Base-Backbone interact. energy: -0.530
local terms energy: -89.163259
where:
bonds (distance) C4'-P energy: -20.821
bonds (distance) P-C4' energy: -19.341
flat angles C4'-P-C4' energy: -17.183
flat angles P-C4'-P energy: -12.579
tors. eta vs tors. theta energy: -19.239
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: 437
Temperature: 1.092857
Total energy: -313.227092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.227092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.279418 (E_RNA)
where:
Base-Base interactions energy: -223.081
where: short stacking energy: -84.270
Base-Backbone interact. energy: -0.368
local terms energy: -89.831017
where:
bonds (distance) C4'-P energy: -20.150
bonds (distance) P-C4' energy: -17.140
flat angles C4'-P-C4' energy: -17.429
flat angles P-C4'-P energy: -13.706
tors. eta vs tors. theta energy: -21.406
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 437
Temperature: 1.157143
Total energy: -295.812418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.812418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.951909 (E_RNA)
where:
Base-Base interactions energy: -216.128
where: short stacking energy: -84.623
Base-Backbone interact. energy: -0.263
local terms energy: -79.560669
where:
bonds (distance) C4'-P energy: -16.472
bonds (distance) P-C4' energy: -16.458
flat angles C4'-P-C4' energy: -14.095
flat angles P-C4'-P energy: -9.214
tors. eta vs tors. theta energy: -23.323
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: 8
=====================================
Write number: 437
Temperature: 1.221429
Total energy: -331.101216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.101216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.341498 (E_RNA)
where:
Base-Base interactions energy: -238.271
where: short stacking energy: -94.597
Base-Backbone interact. energy: -0.769
local terms energy: -92.300878
where:
bonds (distance) C4'-P energy: -16.221
bonds (distance) P-C4' energy: -17.558
flat angles C4'-P-C4' energy: -19.103
flat angles P-C4'-P energy: -15.087
tors. eta vs tors. theta energy: -24.332
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: 3
=====================================
Write number: 437
Temperature: 1.285714
Total energy: -279.973137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.973137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.192398 (E_RNA)
where:
Base-Base interactions energy: -201.137
where: short stacking energy: -76.966
Base-Backbone interact. energy: -1.000
local terms energy: -78.055472
where:
bonds (distance) C4'-P energy: -11.998
bonds (distance) P-C4' energy: -19.542
flat angles C4'-P-C4' energy: -17.347
flat angles P-C4'-P energy: -12.453
tors. eta vs tors. theta energy: -16.717
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: 8, replica: 4
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -286.108320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.108320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.192866 (E_RNA)
where:
Base-Base interactions energy: -207.585
where: short stacking energy: -78.642
Base-Backbone interact. energy: -0.260
local terms energy: -78.348063
where:
bonds (distance) C4'-P energy: -16.263
bonds (distance) P-C4' energy: -16.612
flat angles C4'-P-C4' energy: -14.709
flat angles P-C4'-P energy: -13.137
tors. eta vs tors. theta energy: -17.627
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: 1, replica: 2
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -325.690657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.690657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.693942 (E_RNA)
where:
Base-Base interactions energy: -235.048
where: short stacking energy: -89.792
Base-Backbone interact. energy: -0.403
local terms energy: -90.243015
where:
bonds (distance) C4'-P energy: -17.929
bonds (distance) P-C4' energy: -20.483
flat angles C4'-P-C4' energy: -22.941
flat angles P-C4'-P energy: -10.394
tors. eta vs tors. theta energy: -18.497
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 438
Temperature: 0.964286
Total energy: -320.347562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.347562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.624118 (E_RNA)
where:
Base-Base interactions energy: -221.077
where: short stacking energy: -89.979
Base-Backbone interact. energy: -1.090
local terms energy: -98.457726
where:
bonds (distance) C4'-P energy: -22.162
bonds (distance) P-C4' energy: -19.555
flat angles C4'-P-C4' energy: -18.210
flat angles P-C4'-P energy: -15.909
tors. eta vs tors. theta energy: -22.622
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 438
Temperature: 1.028571
Total energy: -323.746726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.746726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.858652 (E_RNA)
where:
Base-Base interactions energy: -218.085
where: short stacking energy: -86.205
Base-Backbone interact. energy: -1.147
local terms energy: -104.627100
where:
bonds (distance) C4'-P energy: -17.785
bonds (distance) P-C4' energy: -22.232
flat angles C4'-P-C4' energy: -23.412
flat angles P-C4'-P energy: -15.688
tors. eta vs tors. theta energy: -25.509
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: 4, replica: 5
=====================================
Write number: 438
Temperature: 1.092857
Total energy: -305.784445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.784445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.820101 (E_RNA)
where:
Base-Base interactions energy: -225.380
where: short stacking energy: -85.553
Base-Backbone interact. energy: 1.683
local terms energy: -82.122765
where:
bonds (distance) C4'-P energy: -19.988
bonds (distance) P-C4' energy: -13.201
flat angles C4'-P-C4' energy: -15.997
flat angles P-C4'-P energy: -13.403
tors. eta vs tors. theta energy: -19.533
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: 8
=====================================
Write number: 438
Temperature: 1.157143
Total energy: -318.434352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.434352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.553985 (E_RNA)
where:
Base-Base interactions energy: -235.369
where: short stacking energy: -88.110
Base-Backbone interact. energy: -0.324
local terms energy: -82.860773
where:
bonds (distance) C4'-P energy: -12.558
bonds (distance) P-C4' energy: -16.568
flat angles C4'-P-C4' energy: -15.893
flat angles P-C4'-P energy: -13.633
tors. eta vs tors. theta energy: -24.209
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 438
Temperature: 1.221429
Total energy: -303.880391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.880391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.999651 (E_RNA)
where:
Base-Base interactions energy: -230.275
where: short stacking energy: -91.463
Base-Backbone interact. energy: -0.312
local terms energy: -73.412978
where:
bonds (distance) C4'-P energy: -13.307
bonds (distance) P-C4' energy: -9.125
flat angles C4'-P-C4' energy: -16.821
flat angles P-C4'-P energy: -12.031
tors. eta vs tors. theta energy: -22.129
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: 4
=====================================
Write number: 438
Temperature: 1.285714
Total energy: -260.257623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.257623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.556862 (E_RNA)
where:
Base-Base interactions energy: -190.362
where: short stacking energy: -75.888
Base-Backbone interact. energy: -0.424
local terms energy: -69.771708
where:
bonds (distance) C4'-P energy: -10.149
bonds (distance) P-C4' energy: -16.684
flat angles C4'-P-C4' energy: -14.441
flat angles P-C4'-P energy: -9.712
tors. eta vs tors. theta energy: -18.786
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: 3
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -278.106176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.106176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.497242 (E_RNA)
where:
Base-Base interactions energy: -198.553
where: short stacking energy: -70.411
Base-Backbone interact. energy: -0.524
local terms energy: -79.420801
where:
bonds (distance) C4'-P energy: -13.063
bonds (distance) P-C4' energy: -18.952
flat angles C4'-P-C4' energy: -17.579
flat angles P-C4'-P energy: -13.728
tors. eta vs tors. theta energy: -16.099
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 439
Temperature: 0.900000
Total energy: -330.264055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.264055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.309025 (E_RNA)
where:
Base-Base interactions energy: -241.667
where: short stacking energy: -92.989
Base-Backbone interact. energy: 0.236
local terms energy: -88.878437
where:
bonds (distance) C4'-P energy: -13.386
bonds (distance) P-C4' energy: -20.002
flat angles C4'-P-C4' energy: -21.102
flat angles P-C4'-P energy: -12.626
tors. eta vs tors. theta energy: -21.763
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: 7
=====================================
Write number: 439
Temperature: 0.964286
Total energy: -316.851902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.851902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.919607 (E_RNA)
where:
Base-Base interactions energy: -225.990
where: short stacking energy: -89.997
Base-Backbone interact. energy: -0.524
local terms energy: -90.406183
where:
bonds (distance) C4'-P energy: -13.584
bonds (distance) P-C4' energy: -19.918
flat angles C4'-P-C4' energy: -21.137
flat angles P-C4'-P energy: -12.341
tors. eta vs tors. theta energy: -23.425
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: 1
=====================================
Write number: 439
Temperature: 1.028571
Total energy: -320.230706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.230706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.531734 (E_RNA)
where:
Base-Base interactions energy: -233.208
where: short stacking energy: -99.297
Base-Backbone interact. energy: -1.141
local terms energy: -86.182514
where:
bonds (distance) C4'-P energy: -14.706
bonds (distance) P-C4' energy: -18.965
flat angles C4'-P-C4' energy: -19.697
flat angles P-C4'-P energy: -8.495
tors. eta vs tors. theta energy: -24.319
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 439
Temperature: 1.092857
Total energy: -300.570149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.570149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.638948 (E_RNA)
where:
Base-Base interactions energy: -219.094
where: short stacking energy: -79.173
Base-Backbone interact. energy: -0.307
local terms energy: -81.238343
where:
bonds (distance) C4'-P energy: -12.415
bonds (distance) P-C4' energy: -20.315
flat angles C4'-P-C4' energy: -21.503
flat angles P-C4'-P energy: -11.873
tors. eta vs tors. theta energy: -15.133
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: 5
=====================================
Write number: 439
Temperature: 1.157143
Total energy: -303.056709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.056709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.239481 (E_RNA)
where:
Base-Base interactions energy: -221.404
where: short stacking energy: -85.931
Base-Backbone interact. energy: 0.888
local terms energy: -82.724371
where:
bonds (distance) C4'-P energy: -9.767
bonds (distance) P-C4' energy: -17.581
flat angles C4'-P-C4' energy: -17.507
flat angles P-C4'-P energy: -17.160
tors. eta vs tors. theta energy: -20.709
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: 6, replica: 6
=====================================
Write number: 439
Temperature: 1.221429
Total energy: -296.224777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.224777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.565017 (E_RNA)
where:
Base-Base interactions energy: -204.730
where: short stacking energy: -81.629
Base-Backbone interact. energy: -0.091
local terms energy: -91.744423
where:
bonds (distance) C4'-P energy: -19.723
bonds (distance) P-C4' energy: -20.863
flat angles C4'-P-C4' energy: -16.272
flat angles P-C4'-P energy: -13.015
tors. eta vs tors. theta energy: -21.871
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: 7, replica: 4
=====================================
Write number: 439
Temperature: 1.285714
Total energy: -272.107274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.107274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.524068 (E_RNA)
where:
Base-Base interactions energy: -197.894
where: short stacking energy: -72.395
Base-Backbone interact. energy: -0.117
local terms energy: -74.512856
where:
bonds (distance) C4'-P energy: -15.119
bonds (distance) P-C4' energy: -17.828
flat angles C4'-P-C4' energy: -16.687
flat angles P-C4'-P energy: -4.518
tors. eta vs tors. theta energy: -20.361
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: 8, replica: 3
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -273.465421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.465421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.705699 (E_RNA)
where:
Base-Base interactions energy: -198.623
where: short stacking energy: -70.064
Base-Backbone interact. energy: -0.182
local terms energy: -74.900484
where:
bonds (distance) C4'-P energy: -14.724
bonds (distance) P-C4' energy: -12.414
flat angles C4'-P-C4' energy: -18.096
flat angles P-C4'-P energy: -12.204
tors. eta vs tors. theta energy: -17.462
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: 2
=====================================
Write number: 440
Temperature: 0.900000
Total energy: -338.769332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.769332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.788983 (E_RNA)
where:
Base-Base interactions energy: -248.424
where: short stacking energy: -93.962
Base-Backbone interact. energy: -0.777
local terms energy: -89.587778
where:
bonds (distance) C4'-P energy: -14.151
bonds (distance) P-C4' energy: -21.288
flat angles C4'-P-C4' energy: -20.256
flat angles P-C4'-P energy: -14.875
tors. eta vs tors. theta energy: -19.018
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 440
Temperature: 0.964286
Total energy: -337.572883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.572883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.582915 (E_RNA)
where:
Base-Base interactions energy: -233.072
where: short stacking energy: -89.593
Base-Backbone interact. energy: 0.532
local terms energy: -105.042707
where:
bonds (distance) C4'-P energy: -20.128
bonds (distance) P-C4' energy: -19.605
flat angles C4'-P-C4' energy: -23.350
flat angles P-C4'-P energy: -18.384
tors. eta vs tors. theta energy: -23.576
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: 440
Temperature: 1.028571
Total energy: -320.317291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.317291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.326014 (E_RNA)
where:
Base-Base interactions energy: -233.667
where: short stacking energy: -98.575
Base-Backbone interact. energy: -0.844
local terms energy: -85.814683
where:
bonds (distance) C4'-P energy: -15.481
bonds (distance) P-C4' energy: -13.578
flat angles C4'-P-C4' energy: -20.250
flat angles P-C4'-P energy: -13.581
tors. eta vs tors. theta energy: -22.925
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 440
Temperature: 1.092857
Total energy: -299.985367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.985367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.353709 (E_RNA)
where:
Base-Base interactions energy: -219.659
where: short stacking energy: -83.185
Base-Backbone interact. energy: -0.601
local terms energy: -80.094267
where:
bonds (distance) C4'-P energy: -18.879
bonds (distance) P-C4' energy: -13.876
flat angles C4'-P-C4' energy: -17.258
flat angles P-C4'-P energy: -12.840
tors. eta vs tors. theta energy: -17.242
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 440
Temperature: 1.157143
Total energy: -297.934783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.934783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.169933 (E_RNA)
where:
Base-Base interactions energy: -211.584
where: short stacking energy: -92.208
Base-Backbone interact. energy: -0.274
local terms energy: -86.311392
where:
bonds (distance) C4'-P energy: -17.570
bonds (distance) P-C4' energy: -12.388
flat angles C4'-P-C4' energy: -20.679
flat angles P-C4'-P energy: -13.656
tors. eta vs tors. theta energy: -22.018
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: 6, replica: 5
=====================================
Write number: 440
Temperature: 1.221429
Total energy: -304.333341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.333341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.733475 (E_RNA)
where:
Base-Base interactions energy: -222.937
where: short stacking energy: -87.942
Base-Backbone interact. energy: 1.556
local terms energy: -83.352091
where:
bonds (distance) C4'-P energy: -8.681
bonds (distance) P-C4' energy: -19.274
flat angles C4'-P-C4' energy: -21.613
flat angles P-C4'-P energy: -12.065
tors. eta vs tors. theta energy: -21.719
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: 3
=====================================
Write number: 440
Temperature: 1.285714
Total energy: -271.633534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.633534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.862333 (E_RNA)
where:
Base-Base interactions energy: -201.243
where: short stacking energy: -68.725
Base-Backbone interact. energy: 0.637
local terms energy: -71.256748
where:
bonds (distance) C4'-P energy: -10.529
bonds (distance) P-C4' energy: -16.662
flat angles C4'-P-C4' energy: -12.602
flat angles P-C4'-P energy: -12.668
tors. eta vs tors. theta energy: -18.797
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: 4
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -257.154146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.154146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.368376 (E_RNA)
where:
Base-Base interactions energy: -188.290
where: short stacking energy: -69.232
Base-Backbone interact. energy: -0.219
local terms energy: -68.859020
where:
bonds (distance) C4'-P energy: -12.470
bonds (distance) P-C4' energy: -7.449
flat angles C4'-P-C4' energy: -17.636
flat angles P-C4'-P energy: -15.458
tors. eta vs tors. theta energy: -15.847
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: 1, replica: 2
=====================================
Write number: 441
Temperature: 0.900000
Total energy: -340.849433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.849433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.955602 (E_RNA)
where:
Base-Base interactions energy: -249.882
where: short stacking energy: -95.984
Base-Backbone interact. energy: -0.686
local terms energy: -90.387494
where:
bonds (distance) C4'-P energy: -19.272
bonds (distance) P-C4' energy: -19.301
flat angles C4'-P-C4' energy: -17.057
flat angles P-C4'-P energy: -13.176
tors. eta vs tors. theta energy: -21.581
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: 441
Temperature: 0.964286
Total energy: -330.413201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.413201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.432398 (E_RNA)
where:
Base-Base interactions energy: -234.302
where: short stacking energy: -95.334
Base-Backbone interact. energy: -0.460
local terms energy: -95.670549
where:
bonds (distance) C4'-P energy: -16.867
bonds (distance) P-C4' energy: -21.605
flat angles C4'-P-C4' energy: -18.567
flat angles P-C4'-P energy: -12.426
tors. eta vs tors. theta energy: -26.206
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: 7
=====================================
Write number: 441
Temperature: 1.028571
Total energy: -323.351378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.351378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.385068 (E_RNA)
where:
Base-Base interactions energy: -224.303
where: short stacking energy: -87.942
Base-Backbone interact. energy: -0.770
local terms energy: -98.311571
where:
bonds (distance) C4'-P energy: -22.043
bonds (distance) P-C4' energy: -18.139
flat angles C4'-P-C4' energy: -21.557
flat angles P-C4'-P energy: -13.685
tors. eta vs tors. theta energy: -22.888
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: 441
Temperature: 1.092857
Total energy: -284.063355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.063355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.223158 (E_RNA)
where:
Base-Base interactions energy: -195.633
where: short stacking energy: -78.722
Base-Backbone interact. energy: -0.781
local terms energy: -87.809347
where:
bonds (distance) C4'-P energy: -17.576
bonds (distance) P-C4' energy: -18.903
flat angles C4'-P-C4' energy: -19.506
flat angles P-C4'-P energy: -15.248
tors. eta vs tors. theta energy: -16.576
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 441
Temperature: 1.157143
Total energy: -317.507514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.507514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.601252 (E_RNA)
where:
Base-Base interactions energy: -230.964
where: short stacking energy: -87.323
Base-Backbone interact. energy: 1.974
local terms energy: -88.611016
where:
bonds (distance) C4'-P energy: -17.331
bonds (distance) P-C4' energy: -16.091
flat angles C4'-P-C4' energy: -20.458
flat angles P-C4'-P energy: -14.402
tors. eta vs tors. theta energy: -20.329
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: 3
=====================================
Write number: 441
Temperature: 1.221429
Total energy: -297.388671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.388671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.800706 (E_RNA)
where:
Base-Base interactions energy: -210.232
where: short stacking energy: -77.861
Base-Backbone interact. energy: -0.642
local terms energy: -86.926020
where:
bonds (distance) C4'-P energy: -19.368
bonds (distance) P-C4' energy: -23.216
flat angles C4'-P-C4' energy: -14.387
flat angles P-C4'-P energy: -11.207
tors. eta vs tors. theta energy: -18.749
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: 441
Temperature: 1.285714
Total energy: -294.383156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.383156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.626746 (E_RNA)
where:
Base-Base interactions energy: -215.232
where: short stacking energy: -80.741
Base-Backbone interact. energy: -0.578
local terms energy: -78.816720
where:
bonds (distance) C4'-P energy: -9.337
bonds (distance) P-C4' energy: -15.047
flat angles C4'-P-C4' energy: -20.017
flat angles P-C4'-P energy: -13.474
tors. eta vs tors. theta energy: -20.942
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: 4
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -253.985847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.985847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.022284 (E_RNA)
where:
Base-Base interactions energy: -184.563
where: short stacking energy: -63.021
Base-Backbone interact. energy: 0.421
local terms energy: -69.880486
where:
bonds (distance) C4'-P energy: -16.694
bonds (distance) P-C4' energy: -15.845
flat angles C4'-P-C4' energy: -15.466
flat angles P-C4'-P energy: -10.234
tors. eta vs tors. theta energy: -11.641
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: 1
=====================================
Write number: 442
Temperature: 0.900000
Total energy: -332.684867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.684867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.823917 (E_RNA)
where:
Base-Base interactions energy: -239.341
where: short stacking energy: -96.402
Base-Backbone interact. energy: -0.235
local terms energy: -93.248184
where:
bonds (distance) C4'-P energy: -17.075
bonds (distance) P-C4' energy: -20.414
flat angles C4'-P-C4' energy: -17.711
flat angles P-C4'-P energy: -14.155
tors. eta vs tors. theta energy: -23.893
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: 442
Temperature: 0.964286
Total energy: -322.803452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.803452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.143864 (E_RNA)
where:
Base-Base interactions energy: -235.848
where: short stacking energy: -83.974
Base-Backbone interact. energy: -0.551
local terms energy: -86.744238
where:
bonds (distance) C4'-P energy: -12.392
bonds (distance) P-C4' energy: -18.532
flat angles C4'-P-C4' energy: -21.610
flat angles P-C4'-P energy: -15.578
tors. eta vs tors. theta energy: -18.631
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 442
Temperature: 1.028571
Total energy: -319.014242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.014242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.558720 (E_RNA)
where:
Base-Base interactions energy: -218.824
where: short stacking energy: -79.283
Base-Backbone interact. energy: -1.243
local terms energy: -99.492126
where:
bonds (distance) C4'-P energy: -22.708
bonds (distance) P-C4' energy: -17.914
flat angles C4'-P-C4' energy: -21.312
flat angles P-C4'-P energy: -10.465
tors. eta vs tors. theta energy: -27.093
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 442
Temperature: 1.092857
Total energy: -292.298053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.298053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.437833 (E_RNA)
where:
Base-Base interactions energy: -209.881
where: short stacking energy: -73.058
Base-Backbone interact. energy: 0.091
local terms energy: -82.648304
where:
bonds (distance) C4'-P energy: -17.997
bonds (distance) P-C4' energy: -12.613
flat angles C4'-P-C4' energy: -18.401
flat angles P-C4'-P energy: -17.111
tors. eta vs tors. theta energy: -16.526
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 442
Temperature: 1.157143
Total energy: -302.235607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.235607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.422975 (E_RNA)
where:
Base-Base interactions energy: -214.692
where: short stacking energy: -87.231
Base-Backbone interact. energy: -0.232
local terms energy: -87.498848
where:
bonds (distance) C4'-P energy: -13.797
bonds (distance) P-C4' energy: -16.860
flat angles C4'-P-C4' energy: -19.316
flat angles P-C4'-P energy: -12.926
tors. eta vs tors. theta energy: -24.601
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: 8
=====================================
Write number: 442
Temperature: 1.221429
Total energy: -309.078929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.078929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.227940 (E_RNA)
where:
Base-Base interactions energy: -226.530
where: short stacking energy: -90.977
Base-Backbone interact. energy: -1.432
local terms energy: -81.266289
where:
bonds (distance) C4'-P energy: -15.136
bonds (distance) P-C4' energy: -13.525
flat angles C4'-P-C4' energy: -13.853
flat angles P-C4'-P energy: -14.599
tors. eta vs tors. theta energy: -24.152
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: 5
=====================================
Write number: 442
Temperature: 1.285714
Total energy: -286.657332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.657332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.793174 (E_RNA)
where:
Base-Base interactions energy: -206.740
where: short stacking energy: -85.456
Base-Backbone interact. energy: -0.275
local terms energy: -79.778290
where:
bonds (distance) C4'-P energy: -10.211
bonds (distance) P-C4' energy: -20.030
flat angles C4'-P-C4' energy: -19.269
flat angles P-C4'-P energy: -11.366
tors. eta vs tors. theta energy: -18.902
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: 8, replica: 4
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -270.145519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.145519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.145519 (E_RNA)
where:
Base-Base interactions energy: -186.749
where: short stacking energy: -64.350
Base-Backbone interact. energy: -0.615
local terms energy: -82.781365
where:
bonds (distance) C4'-P energy: -17.999
bonds (distance) P-C4' energy: -18.413
flat angles C4'-P-C4' energy: -17.491
flat angles P-C4'-P energy: -12.055
tors. eta vs tors. theta energy: -16.823
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: 1
=====================================
Write number: 443
Temperature: 0.900000
Total energy: -333.211347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.211347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.300297 (E_RNA)
where:
Base-Base interactions energy: -230.247
where: short stacking energy: -91.895
Base-Backbone interact. energy: -0.983
local terms energy: -102.070750
where:
bonds (distance) C4'-P energy: -20.668
bonds (distance) P-C4' energy: -20.582
flat angles C4'-P-C4' energy: -23.006
flat angles P-C4'-P energy: -14.592
tors. eta vs tors. theta energy: -23.223
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 443
Temperature: 0.964286
Total energy: -323.045508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.045508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.083266 (E_RNA)
where:
Base-Base interactions energy: -225.963
where: short stacking energy: -88.399
Base-Backbone interact. energy: -0.806
local terms energy: -96.314238
where:
bonds (distance) C4'-P energy: -17.659
bonds (distance) P-C4' energy: -19.554
flat angles C4'-P-C4' energy: -17.967
flat angles P-C4'-P energy: -15.379
tors. eta vs tors. theta energy: -25.755
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 443
Temperature: 1.028571
Total energy: -320.565337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.565337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.648990 (E_RNA)
where:
Base-Base interactions energy: -232.592
where: short stacking energy: -88.664
Base-Backbone interact. energy: -0.451
local terms energy: -87.606080
where:
bonds (distance) C4'-P energy: -14.835
bonds (distance) P-C4' energy: -17.232
flat angles C4'-P-C4' energy: -18.659
flat angles P-C4'-P energy: -16.099
tors. eta vs tors. theta energy: -20.780
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: 3
=====================================
Write number: 443
Temperature: 1.092857
Total energy: -304.177929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.177929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.300381 (E_RNA)
where:
Base-Base interactions energy: -213.570
where: short stacking energy: -84.929
Base-Backbone interact. energy: -1.258
local terms energy: -89.471795
where:
bonds (distance) C4'-P energy: -23.139
bonds (distance) P-C4' energy: -17.754
flat angles C4'-P-C4' energy: -18.790
flat angles P-C4'-P energy: -10.990
tors. eta vs tors. theta energy: -18.799
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 443
Temperature: 1.157143
Total energy: -291.636069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.636069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.671369 (E_RNA)
where:
Base-Base interactions energy: -203.046
where: short stacking energy: -74.832
Base-Backbone interact. energy: -0.919
local terms energy: -87.706056
where:
bonds (distance) C4'-P energy: -11.201
bonds (distance) P-C4' energy: -20.756
flat angles C4'-P-C4' energy: -18.484
flat angles P-C4'-P energy: -13.804
tors. eta vs tors. theta energy: -23.460
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: 8
=====================================
Write number: 443
Temperature: 1.221429
Total energy: -302.912859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.912859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.001640 (E_RNA)
where:
Base-Base interactions energy: -218.111
where: short stacking energy: -81.845
Base-Backbone interact. energy: -0.584
local terms energy: -84.306409
where:
bonds (distance) C4'-P energy: -17.198
bonds (distance) P-C4' energy: -17.816
flat angles C4'-P-C4' energy: -20.101
flat angles P-C4'-P energy: -8.140
tors. eta vs tors. theta energy: -21.051
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 443
Temperature: 1.285714
Total energy: -297.073164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.073164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.146576 (E_RNA)
where:
Base-Base interactions energy: -215.201
where: short stacking energy: -86.497
Base-Backbone interact. energy: -0.713
local terms energy: -81.232238
where:
bonds (distance) C4'-P energy: -13.463
bonds (distance) P-C4' energy: -18.394
flat angles C4'-P-C4' energy: -12.632
flat angles P-C4'-P energy: -14.693
tors. eta vs tors. theta energy: -22.050
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: 4
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -273.396271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.396271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.791940 (E_RNA)
where:
Base-Base interactions energy: -193.948
where: short stacking energy: -74.371
Base-Backbone interact. energy: -0.286
local terms energy: -79.558409
where:
bonds (distance) C4'-P energy: -20.643
bonds (distance) P-C4' energy: -16.462
flat angles C4'-P-C4' energy: -11.740
flat angles P-C4'-P energy: -12.069
tors. eta vs tors. theta energy: -18.645
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: 1, replica: 1
=====================================
Write number: 444
Temperature: 0.900000
Total energy: -327.835055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.835055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.006894 (E_RNA)
where:
Base-Base interactions energy: -230.119
where: short stacking energy: -94.166
Base-Backbone interact. energy: -1.675
local terms energy: -96.213528
where:
bonds (distance) C4'-P energy: -19.021
bonds (distance) P-C4' energy: -18.684
flat angles C4'-P-C4' energy: -23.608
flat angles P-C4'-P energy: -15.375
tors. eta vs tors. theta energy: -19.524
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: 7
=====================================
Write number: 444
Temperature: 0.964286
Total energy: -328.379541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.379541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.469648 (E_RNA)
where:
Base-Base interactions energy: -230.875
where: short stacking energy: -98.355
Base-Backbone interact. energy: -0.703
local terms energy: -96.891758
where:
bonds (distance) C4'-P energy: -15.312
bonds (distance) P-C4' energy: -19.707
flat angles C4'-P-C4' energy: -22.099
flat angles P-C4'-P energy: -12.346
tors. eta vs tors. theta energy: -27.429
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: 444
Temperature: 1.028571
Total energy: -313.513605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.513605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.600935 (E_RNA)
where:
Base-Base interactions energy: -226.184
where: short stacking energy: -86.403
Base-Backbone interact. energy: 0.882
local terms energy: -88.298681
where:
bonds (distance) C4'-P energy: -14.925
bonds (distance) P-C4' energy: -20.636
flat angles C4'-P-C4' energy: -17.007
flat angles P-C4'-P energy: -15.231
tors. eta vs tors. theta energy: -20.500
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: 3
=====================================
Write number: 444
Temperature: 1.092857
Total energy: -297.198973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.198973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.324761 (E_RNA)
where:
Base-Base interactions energy: -215.668
where: short stacking energy: -78.259
Base-Backbone interact. energy: -0.018
local terms energy: -81.639319
where:
bonds (distance) C4'-P energy: -10.054
bonds (distance) P-C4' energy: -21.615
flat angles C4'-P-C4' energy: -18.884
flat angles P-C4'-P energy: -12.233
tors. eta vs tors. theta energy: -18.854
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: 5, replica: 8
=====================================
Write number: 444
Temperature: 1.157143
Total energy: -304.299028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.299028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.329854 (E_RNA)
where:
Base-Base interactions energy: -219.987
where: short stacking energy: -82.579
Base-Backbone interact. energy: -0.316
local terms energy: -84.027202
where:
bonds (distance) C4'-P energy: -13.091
bonds (distance) P-C4' energy: -19.498
flat angles C4'-P-C4' energy: -21.097
flat angles P-C4'-P energy: -11.262
tors. eta vs tors. theta energy: -19.078
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: 6
=====================================
Write number: 444
Temperature: 1.221429
Total energy: -292.291873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.291873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.350069 (E_RNA)
where:
Base-Base interactions energy: -214.867
where: short stacking energy: -85.789
Base-Backbone interact. energy: -0.382
local terms energy: -77.101172
where:
bonds (distance) C4'-P energy: -8.558
bonds (distance) P-C4' energy: -20.253
flat angles C4'-P-C4' energy: -18.755
flat angles P-C4'-P energy: -9.436
tors. eta vs tors. theta energy: -20.100
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: 4
=====================================
Write number: 444
Temperature: 1.285714
Total energy: -244.939463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.939463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.939463 (E_RNA)
where:
Base-Base interactions energy: -169.427
where: short stacking energy: -59.088
Base-Backbone interact. energy: -0.343
local terms energy: -75.169644
where:
bonds (distance) C4'-P energy: -9.618
bonds (distance) P-C4' energy: -18.377
flat angles C4'-P-C4' energy: -19.703
flat angles P-C4'-P energy: -17.802
tors. eta vs tors. theta energy: -9.669
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: 8, replica: 5
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -255.337101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.337101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.978740 (E_RNA)
where:
Base-Base interactions energy: -188.226
where: short stacking energy: -67.838
Base-Backbone interact. energy: -0.795
local terms energy: -66.957789
where:
bonds (distance) C4'-P energy: -16.038
bonds (distance) P-C4' energy: -13.135
flat angles C4'-P-C4' energy: -17.456
flat angles P-C4'-P energy: -7.949
tors. eta vs tors. theta energy: -12.379
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: 1, replica: 1
=====================================
Write number: 445
Temperature: 0.900000
Total energy: -335.917505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.917505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.130806 (E_RNA)
where:
Base-Base interactions energy: -244.944
where: short stacking energy: -95.939
Base-Backbone interact. energy: -0.167
local terms energy: -91.019508
where:
bonds (distance) C4'-P energy: -18.121
bonds (distance) P-C4' energy: -16.849
flat angles C4'-P-C4' energy: -19.828
flat angles P-C4'-P energy: -14.366
tors. eta vs tors. theta energy: -21.856
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 445
Temperature: 0.964286
Total energy: -324.354645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.354645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.430333 (E_RNA)
where:
Base-Base interactions energy: -235.788
where: short stacking energy: -86.063
Base-Backbone interact. energy: -0.391
local terms energy: -88.251574
where:
bonds (distance) C4'-P energy: -12.950
bonds (distance) P-C4' energy: -17.924
flat angles C4'-P-C4' energy: -18.410
flat angles P-C4'-P energy: -14.487
tors. eta vs tors. theta energy: -24.481
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 445
Temperature: 1.028571
Total energy: -303.057637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.057637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.148328 (E_RNA)
where:
Base-Base interactions energy: -215.186
where: short stacking energy: -88.220
Base-Backbone interact. energy: -1.162
local terms energy: -86.799878
where:
bonds (distance) C4'-P energy: -15.391
bonds (distance) P-C4' energy: -16.943
flat angles C4'-P-C4' energy: -18.230
flat angles P-C4'-P energy: -11.994
tors. eta vs tors. theta energy: -24.243
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: 8
=====================================
Write number: 445
Temperature: 1.092857
Total energy: -309.838612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.838612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.215379 (E_RNA)
where:
Base-Base interactions energy: -235.412
where: short stacking energy: -82.373
Base-Backbone interact. energy: 3.090
local terms energy: -77.893601
where:
bonds (distance) C4'-P energy: -12.745
bonds (distance) P-C4' energy: -17.583
flat angles C4'-P-C4' energy: -20.728
flat angles P-C4'-P energy: -6.633
tors. eta vs tors. theta energy: -20.205
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: 5, replica: 3
=====================================
Write number: 445
Temperature: 1.157143
Total energy: -287.664750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.664750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.696168 (E_RNA)
where:
Base-Base interactions energy: -204.603
where: short stacking energy: -71.042
Base-Backbone interact. energy: -0.753
local terms energy: -82.340330
where:
bonds (distance) C4'-P energy: -20.432
bonds (distance) P-C4' energy: -16.621
flat angles C4'-P-C4' energy: -20.849
flat angles P-C4'-P energy: -10.233
tors. eta vs tors. theta energy: -14.205
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: 6, replica: 6
=====================================
Write number: 445
Temperature: 1.221429
Total energy: -293.065188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.065188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.308252 (E_RNA)
where:
Base-Base interactions energy: -209.431
where: short stacking energy: -82.185
Base-Backbone interact. energy: -0.469
local terms energy: -83.408354
where:
bonds (distance) C4'-P energy: -14.293
bonds (distance) P-C4' energy: -21.085
flat angles C4'-P-C4' energy: -20.386
flat angles P-C4'-P energy: -11.365
tors. eta vs tors. theta energy: -16.278
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 445
Temperature: 1.285714
Total energy: -269.035937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.035937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.150431 (E_RNA)
where:
Base-Base interactions energy: -191.894
where: short stacking energy: -78.758
Base-Backbone interact. energy: -0.561
local terms energy: -76.694922
where:
bonds (distance) C4'-P energy: -16.222
bonds (distance) P-C4' energy: -12.967
flat angles C4'-P-C4' energy: -17.380
flat angles P-C4'-P energy: -11.033
tors. eta vs tors. theta energy: -19.094
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: 5
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -269.307298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.307298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.592243 (E_RNA)
where:
Base-Base interactions energy: -187.750
where: short stacking energy: -73.936
Base-Backbone interact. energy: -0.442
local terms energy: -81.399731
where:
bonds (distance) C4'-P energy: -13.908
bonds (distance) P-C4' energy: -18.178
flat angles C4'-P-C4' energy: -16.535
flat angles P-C4'-P energy: -17.374
tors. eta vs tors. theta energy: -15.405
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -333.893390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.893390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.000854 (E_RNA)
where:
Base-Base interactions energy: -236.337
where: short stacking energy: -98.304
Base-Backbone interact. energy: -0.035
local terms energy: -97.628796
where:
bonds (distance) C4'-P energy: -21.093
bonds (distance) P-C4' energy: -17.877
flat angles C4'-P-C4' energy: -19.399
flat angles P-C4'-P energy: -13.581
tors. eta vs tors. theta energy: -25.679
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: 446
Temperature: 0.964286
Total energy: -325.615160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.615160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.642894 (E_RNA)
where:
Base-Base interactions energy: -237.239
where: short stacking energy: -90.201
Base-Backbone interact. energy: -0.477
local terms energy: -87.926579
where:
bonds (distance) C4'-P energy: -19.143
bonds (distance) P-C4' energy: -20.257
flat angles C4'-P-C4' energy: -18.337
flat angles P-C4'-P energy: -9.661
tors. eta vs tors. theta energy: -20.528
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 446
Temperature: 1.028571
Total energy: -313.411645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.411645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.475227 (E_RNA)
where:
Base-Base interactions energy: -225.124
where: short stacking energy: -80.665
Base-Backbone interact. energy: -0.240
local terms energy: -88.111902
where:
bonds (distance) C4'-P energy: -16.189
bonds (distance) P-C4' energy: -20.576
flat angles C4'-P-C4' energy: -19.454
flat angles P-C4'-P energy: -13.733
tors. eta vs tors. theta energy: -18.160
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 446
Temperature: 1.092857
Total energy: -316.012245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.012245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.014537 (E_RNA)
where:
Base-Base interactions energy: -214.866
where: short stacking energy: -88.051
Base-Backbone interact. energy: -0.605
local terms energy: -100.543189
where:
bonds (distance) C4'-P energy: -19.206
bonds (distance) P-C4' energy: -18.492
flat angles C4'-P-C4' energy: -20.966
flat angles P-C4'-P energy: -15.659
tors. eta vs tors. theta energy: -26.220
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: 5, replica: 6
=====================================
Write number: 446
Temperature: 1.157143
Total energy: -292.017701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.017701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.160172 (E_RNA)
where:
Base-Base interactions energy: -203.260
where: short stacking energy: -76.479
Base-Backbone interact. energy: -0.751
local terms energy: -88.148375
where:
bonds (distance) C4'-P energy: -15.188
bonds (distance) P-C4' energy: -18.410
flat angles C4'-P-C4' energy: -19.592
flat angles P-C4'-P energy: -18.220
tors. eta vs tors. theta energy: -16.738
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 446
Temperature: 1.221429
Total energy: -297.693499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.693499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.734425 (E_RNA)
where:
Base-Base interactions energy: -220.006
where: short stacking energy: -82.838
Base-Backbone interact. energy: -0.200
local terms energy: -77.528133
where:
bonds (distance) C4'-P energy: -9.697
bonds (distance) P-C4' energy: -13.539
flat angles C4'-P-C4' energy: -20.433
flat angles P-C4'-P energy: -13.012
tors. eta vs tors. theta energy: -20.847
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: 7, replica: 5
=====================================
Write number: 446
Temperature: 1.285714
Total energy: -290.132830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.132830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.160888 (E_RNA)
where:
Base-Base interactions energy: -212.087
where: short stacking energy: -82.932
Base-Backbone interact. energy: 1.209
local terms energy: -79.282904
where:
bonds (distance) C4'-P energy: -9.706
bonds (distance) P-C4' energy: -17.330
flat angles C4'-P-C4' energy: -17.846
flat angles P-C4'-P energy: -16.537
tors. eta vs tors. theta energy: -17.864
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: 8, replica: 4
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -250.591296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.591296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.871217 (E_RNA)
where:
Base-Base interactions energy: -179.751
where: short stacking energy: -65.256
Base-Backbone interact. energy: -0.776
local terms energy: -70.344638
where:
bonds (distance) C4'-P energy: -13.953
bonds (distance) P-C4' energy: -15.231
flat angles C4'-P-C4' energy: -17.869
flat angles P-C4'-P energy: -7.262
tors. eta vs tors. theta energy: -16.030
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: 1, replica: 2
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -343.905866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.905866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.303101 (E_RNA)
where:
Base-Base interactions energy: -246.701
where: short stacking energy: -95.813
Base-Backbone interact. energy: -0.245
local terms energy: -97.356963
where:
bonds (distance) C4'-P energy: -19.612
bonds (distance) P-C4' energy: -19.725
flat angles C4'-P-C4' energy: -21.232
flat angles P-C4'-P energy: -12.439
tors. eta vs tors. theta energy: -24.349
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: 2, replica: 8
=====================================
Write number: 447
Temperature: 0.964286
Total energy: -322.779041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.779041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.909535 (E_RNA)
where:
Base-Base interactions energy: -234.592
where: short stacking energy: -87.049
Base-Backbone interact. energy: 0.489
local terms energy: -88.806512
where:
bonds (distance) C4'-P energy: -19.117
bonds (distance) P-C4' energy: -14.364
flat angles C4'-P-C4' energy: -16.547
flat angles P-C4'-P energy: -14.447
tors. eta vs tors. theta energy: -24.331
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 447
Temperature: 1.028571
Total energy: -328.861059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.861059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.957479 (E_RNA)
where:
Base-Base interactions energy: -234.368
where: short stacking energy: -89.235
Base-Backbone interact. energy: -0.411
local terms energy: -94.178171
where:
bonds (distance) C4'-P energy: -14.038
bonds (distance) P-C4' energy: -21.918
flat angles C4'-P-C4' energy: -19.485
flat angles P-C4'-P energy: -14.944
tors. eta vs tors. theta energy: -23.793
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: 447
Temperature: 1.092857
Total energy: -300.777924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.777924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.851990 (E_RNA)
where:
Base-Base interactions energy: -213.519
where: short stacking energy: -89.145
Base-Backbone interact. energy: -0.610
local terms energy: -86.722702
where:
bonds (distance) C4'-P energy: -18.016
bonds (distance) P-C4' energy: -23.280
flat angles C4'-P-C4' energy: -14.441
flat angles P-C4'-P energy: -4.904
tors. eta vs tors. theta energy: -26.082
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: 447
Temperature: 1.157143
Total energy: -313.529965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.529965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.625649 (E_RNA)
where:
Base-Base interactions energy: -224.086
where: short stacking energy: -103.853
Base-Backbone interact. energy: -0.471
local terms energy: -89.068287
where:
bonds (distance) C4'-P energy: -20.147
bonds (distance) P-C4' energy: -11.936
flat angles C4'-P-C4' energy: -20.561
flat angles P-C4'-P energy: -13.042
tors. eta vs tors. theta energy: -23.382
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: 447
Temperature: 1.221429
Total energy: -284.162171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.162171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.458164 (E_RNA)
where:
Base-Base interactions energy: -199.573
where: short stacking energy: -78.033
Base-Backbone interact. energy: -0.516
local terms energy: -84.369540
where:
bonds (distance) C4'-P energy: -12.520
bonds (distance) P-C4' energy: -20.172
flat angles C4'-P-C4' energy: -17.732
flat angles P-C4'-P energy: -14.159
tors. eta vs tors. theta energy: -19.787
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 447
Temperature: 1.285714
Total energy: -291.960367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.960367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.201841 (E_RNA)
where:
Base-Base interactions energy: -204.560
where: short stacking energy: -80.919
Base-Backbone interact. energy: -0.660
local terms energy: -86.982149
where:
bonds (distance) C4'-P energy: -16.514
bonds (distance) P-C4' energy: -15.834
flat angles C4'-P-C4' energy: -19.280
flat angles P-C4'-P energy: -15.809
tors. eta vs tors. theta energy: -19.545
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: 4
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -282.442860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.442860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.875539 (E_RNA)
where:
Base-Base interactions energy: -200.016
where: short stacking energy: -77.819
Base-Backbone interact. energy: -1.126
local terms energy: -81.733660
where:
bonds (distance) C4'-P energy: -19.181
bonds (distance) P-C4' energy: -13.508
flat angles C4'-P-C4' energy: -19.791
flat angles P-C4'-P energy: -6.019
tors. eta vs tors. theta energy: -23.235
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: 1, replica: 2
=====================================
Write number: 448
Temperature: 0.900000
Total energy: -349.629903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.629903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.769950 (E_RNA)
where:
Base-Base interactions energy: -248.655
where: short stacking energy: -97.996
Base-Backbone interact. energy: -0.241
local terms energy: -100.874271
where:
bonds (distance) C4'-P energy: -21.247
bonds (distance) P-C4' energy: -21.598
flat angles C4'-P-C4' energy: -15.972
flat angles P-C4'-P energy: -18.968
tors. eta vs tors. theta energy: -23.090
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: 8
=====================================
Write number: 448
Temperature: 0.964286
Total energy: -312.355162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.355162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.486675 (E_RNA)
where:
Base-Base interactions energy: -224.086
where: short stacking energy: -82.259
Base-Backbone interact. energy: 1.442
local terms energy: -89.842580
where:
bonds (distance) C4'-P energy: -17.054
bonds (distance) P-C4' energy: -20.720
flat angles C4'-P-C4' energy: -21.127
flat angles P-C4'-P energy: -11.589
tors. eta vs tors. theta energy: -19.352
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 448
Temperature: 1.028571
Total energy: -315.968566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.968566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.227034 (E_RNA)
where:
Base-Base interactions energy: -221.236
where: short stacking energy: -88.784
Base-Backbone interact. energy: -0.297
local terms energy: -94.693566
where:
bonds (distance) C4'-P energy: -20.553
bonds (distance) P-C4' energy: -16.299
flat angles C4'-P-C4' energy: -20.809
flat angles P-C4'-P energy: -15.541
tors. eta vs tors. theta energy: -21.492
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: 4, replica: 1
=====================================
Write number: 448
Temperature: 1.092857
Total energy: -314.683540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.683540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.787070 (E_RNA)
where:
Base-Base interactions energy: -234.781
where: short stacking energy: -93.589
Base-Backbone interact. energy: 1.907
local terms energy: -81.913268
where:
bonds (distance) C4'-P energy: -15.951
bonds (distance) P-C4' energy: -12.807
flat angles C4'-P-C4' energy: -19.858
flat angles P-C4'-P energy: -11.279
tors. eta vs tors. theta energy: -22.018
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: 448
Temperature: 1.157143
Total energy: -295.860859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.860859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.905419 (E_RNA)
where:
Base-Base interactions energy: -208.719
where: short stacking energy: -79.136
Base-Backbone interact. energy: -0.562
local terms energy: -86.623917
where:
bonds (distance) C4'-P energy: -14.652
bonds (distance) P-C4' energy: -21.588
flat angles C4'-P-C4' energy: -20.929
flat angles P-C4'-P energy: -9.379
tors. eta vs tors. theta energy: -20.076
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 448
Temperature: 1.221429
Total energy: -304.007366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.007366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.153678 (E_RNA)
where:
Base-Base interactions energy: -220.494
where: short stacking energy: -96.217
Base-Backbone interact. energy: -0.303
local terms energy: -83.357200
where:
bonds (distance) C4'-P energy: -17.331
bonds (distance) P-C4' energy: -12.376
flat angles C4'-P-C4' energy: -15.041
flat angles P-C4'-P energy: -12.441
tors. eta vs tors. theta energy: -26.169
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: 4
=====================================
Write number: 448
Temperature: 1.285714
Total energy: -269.509147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.509147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.619488 (E_RNA)
where:
Base-Base interactions energy: -190.904
where: short stacking energy: -74.268
Base-Backbone interact. energy: -1.014
local terms energy: -77.702174
where:
bonds (distance) C4'-P energy: -9.683
bonds (distance) P-C4' energy: -19.369
flat angles C4'-P-C4' energy: -14.934
flat angles P-C4'-P energy: -13.084
tors. eta vs tors. theta energy: -20.633
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: 448
Temperature: 1.350000
Total energy: -281.237129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.237129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.438017 (E_RNA)
where:
Base-Base interactions energy: -205.384
where: short stacking energy: -83.297
Base-Backbone interact. energy: -0.195
local terms energy: -75.859216
where:
bonds (distance) C4'-P energy: -12.971
bonds (distance) P-C4' energy: -17.973
flat angles C4'-P-C4' energy: -18.005
flat angles P-C4'-P energy: -8.270
tors. eta vs tors. theta energy: -18.639
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: 2
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -340.929640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.929640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.929640 (E_RNA)
where:
Base-Base interactions energy: -248.506
where: short stacking energy: -93.918
Base-Backbone interact. energy: -0.525
local terms energy: -91.898349
where:
bonds (distance) C4'-P energy: -20.763
bonds (distance) P-C4' energy: -18.804
flat angles C4'-P-C4' energy: -17.335
flat angles P-C4'-P energy: -13.345
tors. eta vs tors. theta energy: -21.651
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: 449
Temperature: 0.964286
Total energy: -311.689521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.689521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.871051 (E_RNA)
where:
Base-Base interactions energy: -214.575
where: short stacking energy: -82.641
Base-Backbone interact. energy: -0.249
local terms energy: -97.047100
where:
bonds (distance) C4'-P energy: -18.826
bonds (distance) P-C4' energy: -21.271
flat angles C4'-P-C4' energy: -22.194
flat angles P-C4'-P energy: -15.723
tors. eta vs tors. theta energy: -19.033
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: 8
=====================================
Write number: 449
Temperature: 1.028571
Total energy: -322.437061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.437061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.706093 (E_RNA)
where:
Base-Base interactions energy: -228.611
where: short stacking energy: -91.273
Base-Backbone interact. energy: -0.410
local terms energy: -93.684938
where:
bonds (distance) C4'-P energy: -18.255
bonds (distance) P-C4' energy: -18.528
flat angles C4'-P-C4' energy: -23.793
flat angles P-C4'-P energy: -11.669
tors. eta vs tors. theta energy: -21.440
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 449
Temperature: 1.092857
Total energy: -311.562945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.562945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.754391 (E_RNA)
where:
Base-Base interactions energy: -221.560
where: short stacking energy: -83.643
Base-Backbone interact. energy: -0.453
local terms energy: -89.740991
where:
bonds (distance) C4'-P energy: -16.464
bonds (distance) P-C4' energy: -21.955
flat angles C4'-P-C4' energy: -19.131
flat angles P-C4'-P energy: -12.465
tors. eta vs tors. theta energy: -19.726
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 449
Temperature: 1.157143
Total energy: -294.785543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.785543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.063611 (E_RNA)
where:
Base-Base interactions energy: -203.550
where: short stacking energy: -71.220
Base-Backbone interact. energy: -0.756
local terms energy: -90.757585
where:
bonds (distance) C4'-P energy: -15.717
bonds (distance) P-C4' energy: -20.513
flat angles C4'-P-C4' energy: -17.975
flat angles P-C4'-P energy: -17.665
tors. eta vs tors. theta energy: -18.888
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: 6, replica: 5
=====================================
Write number: 449
Temperature: 1.221429
Total energy: -289.106456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.106456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.202131 (E_RNA)
where:
Base-Base interactions energy: -205.882
where: short stacking energy: -87.047
Base-Backbone interact. energy: -0.826
local terms energy: -82.493921
where:
bonds (distance) C4'-P energy: -17.132
bonds (distance) P-C4' energy: -20.148
flat angles C4'-P-C4' energy: -16.736
flat angles P-C4'-P energy: -6.215
tors. eta vs tors. theta energy: -22.262
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: 7, replica: 4
=====================================
Write number: 449
Temperature: 1.285714
Total energy: -270.752311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.752311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.805826 (E_RNA)
where:
Base-Base interactions energy: -202.712
where: short stacking energy: -75.040
Base-Backbone interact. energy: 1.348
local terms energy: -69.442403
where:
bonds (distance) C4'-P energy: -12.068
bonds (distance) P-C4' energy: -17.182
flat angles C4'-P-C4' energy: -11.492
flat angles P-C4'-P energy: -14.209
tors. eta vs tors. theta energy: -14.491
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 449
Temperature: 1.350000
Total energy: -281.198138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.198138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.473985 (E_RNA)
where:
Base-Base interactions energy: -208.679
where: short stacking energy: -75.788
Base-Backbone interact. energy: -1.894
local terms energy: -70.901225
where:
bonds (distance) C4'-P energy: -14.878
bonds (distance) P-C4' energy: -14.057
flat angles C4'-P-C4' energy: -17.328
flat angles P-C4'-P energy: -5.386
tors. eta vs tors. theta energy: -19.253
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: 1, replica: 2
=====================================
Write number: 450
Temperature: 0.900000
Total energy: -339.344244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.344244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.514774 (E_RNA)
where:
Base-Base interactions energy: -248.016
where: short stacking energy: -96.505
Base-Backbone interact. energy: 0.417
local terms energy: -91.916574
where:
bonds (distance) C4'-P energy: -18.175
bonds (distance) P-C4' energy: -19.449
flat angles C4'-P-C4' energy: -20.463
flat angles P-C4'-P energy: -12.436
tors. eta vs tors. theta energy: -21.394
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: 6
=====================================
Write number: 450
Temperature: 0.964286
Total energy: -322.245491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.245491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.347495 (E_RNA)
where:
Base-Base interactions energy: -240.040
where: short stacking energy: -103.248
Base-Backbone interact. energy: -0.707
local terms energy: -81.600628
where:
bonds (distance) C4'-P energy: -16.913
bonds (distance) P-C4' energy: -11.436
flat angles C4'-P-C4' energy: -17.019
flat angles P-C4'-P energy: -11.843
tors. eta vs tors. theta energy: -24.390
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: 450
Temperature: 1.028571
Total energy: -309.366904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.366904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.607015 (E_RNA)
where:
Base-Base interactions energy: -222.083
where: short stacking energy: -77.414
Base-Backbone interact. energy: -0.762
local terms energy: -86.762838
where:
bonds (distance) C4'-P energy: -18.213
bonds (distance) P-C4' energy: -19.160
flat angles C4'-P-C4' energy: -22.406
flat angles P-C4'-P energy: -11.064
tors. eta vs tors. theta energy: -15.919
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: 1
=====================================
Write number: 450
Temperature: 1.092857
Total energy: -306.477799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.477799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.547726 (E_RNA)
where:
Base-Base interactions energy: -214.343
where: short stacking energy: -76.736
Base-Backbone interact. energy: -0.521
local terms energy: -91.683460
where:
bonds (distance) C4'-P energy: -20.813
bonds (distance) P-C4' energy: -18.238
flat angles C4'-P-C4' energy: -20.327
flat angles P-C4'-P energy: -13.795
tors. eta vs tors. theta energy: -18.511
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 450
Temperature: 1.157143
Total energy: -293.993176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.993176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.011820 (E_RNA)
where:
Base-Base interactions energy: -201.207
where: short stacking energy: -80.069
Base-Backbone interact. energy: -0.217
local terms energy: -92.587390
where:
bonds (distance) C4'-P energy: -20.112
bonds (distance) P-C4' energy: -18.817
flat angles C4'-P-C4' energy: -19.030
flat angles P-C4'-P energy: -15.227
tors. eta vs tors. theta energy: -19.402
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: 7
=====================================
Write number: 450
Temperature: 1.221429
Total energy: -299.963883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.963883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.120430 (E_RNA)
where:
Base-Base interactions energy: -228.902
where: short stacking energy: -82.752
Base-Backbone interact. energy: -0.065
local terms energy: -71.153609
where:
bonds (distance) C4'-P energy: -11.578
bonds (distance) P-C4' energy: -20.210
flat angles C4'-P-C4' energy: -16.328
flat angles P-C4'-P energy: -4.176
tors. eta vs tors. theta energy: -18.862
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: 450
Temperature: 1.285714
Total energy: -281.505530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.505530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.823964 (E_RNA)
where:
Base-Base interactions energy: -195.510
where: short stacking energy: -76.784
Base-Backbone interact. energy: -0.924
local terms energy: -85.390088
where:
bonds (distance) C4'-P energy: -16.685
bonds (distance) P-C4' energy: -17.857
flat angles C4'-P-C4' energy: -20.585
flat angles P-C4'-P energy: -9.823
tors. eta vs tors. theta energy: -20.439
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: 8, replica: 4
=====================================
Write number: 450
Temperature: 1.350000
Total energy: -278.598813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.598813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.045672 (E_RNA)
where:
Base-Base interactions energy: -214.291
where: short stacking energy: -78.809
Base-Backbone interact. energy: -0.022
local terms energy: -64.732312
where:
bonds (distance) C4'-P energy: -10.650
bonds (distance) P-C4' energy: -12.960
flat angles C4'-P-C4' energy: -14.568
flat angles P-C4'-P energy: -10.033
tors. eta vs tors. theta energy: -16.520
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: 2
=====================================
Write number: 451
Temperature: 0.900000
Total energy: -344.594641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.594641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.648792 (E_RNA)
where:
Base-Base interactions energy: -249.013
where: short stacking energy: -89.988
Base-Backbone interact. energy: 0.136
local terms energy: -95.771892
where:
bonds (distance) C4'-P energy: -18.412
bonds (distance) P-C4' energy: -20.354
flat angles C4'-P-C4' energy: -20.608
flat angles P-C4'-P energy: -12.073
tors. eta vs tors. theta energy: -24.326
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: 6
=====================================
Write number: 451
Temperature: 0.964286
Total energy: -326.733179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.733179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.880074 (E_RNA)
where:
Base-Base interactions energy: -236.200
where: short stacking energy: -101.911
Base-Backbone interact. energy: 1.539
local terms energy: -92.219335
where:
bonds (distance) C4'-P energy: -11.845
bonds (distance) P-C4' energy: -17.605
flat angles C4'-P-C4' energy: -21.922
flat angles P-C4'-P energy: -16.316
tors. eta vs tors. theta energy: -24.530
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: 451
Temperature: 1.028571
Total energy: -322.613842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.613842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.797967 (E_RNA)
where:
Base-Base interactions energy: -232.533
where: short stacking energy: -91.840
Base-Backbone interact. energy: -0.521
local terms energy: -89.743904
where:
bonds (distance) C4'-P energy: -16.636
bonds (distance) P-C4' energy: -18.406
flat angles C4'-P-C4' energy: -21.534
flat angles P-C4'-P energy: -8.042
tors. eta vs tors. theta energy: -25.125
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 451
Temperature: 1.092857
Total energy: -282.613939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.613939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.165371 (E_RNA)
where:
Base-Base interactions energy: -192.730
where: short stacking energy: -76.033
Base-Backbone interact. energy: -0.457
local terms energy: -89.977800
where:
bonds (distance) C4'-P energy: -19.214
bonds (distance) P-C4' energy: -17.136
flat angles C4'-P-C4' energy: -21.800
flat angles P-C4'-P energy: -14.051
tors. eta vs tors. theta energy: -17.777
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: 1
=====================================
Write number: 451
Temperature: 1.157143
Total energy: -306.169733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.169733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.335055 (E_RNA)
where:
Base-Base interactions energy: -212.787
where: short stacking energy: -80.408
Base-Backbone interact. energy: -0.416
local terms energy: -93.132024
where:
bonds (distance) C4'-P energy: -21.031
bonds (distance) P-C4' energy: -19.292
flat angles C4'-P-C4' energy: -20.338
flat angles P-C4'-P energy: -12.162
tors. eta vs tors. theta energy: -20.309
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 451
Temperature: 1.221429
Total energy: -290.730451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.730451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.908389 (E_RNA)
where:
Base-Base interactions energy: -205.476
where: short stacking energy: -81.935
Base-Backbone interact. energy: -0.410
local terms energy: -85.022924
where:
bonds (distance) C4'-P energy: -18.785
bonds (distance) P-C4' energy: -18.194
flat angles C4'-P-C4' energy: -17.270
flat angles P-C4'-P energy: -12.081
tors. eta vs tors. theta energy: -18.693
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 451
Temperature: 1.285714
Total energy: -277.002241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.002241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.054220 (E_RNA)
where:
Base-Base interactions energy: -198.612
where: short stacking energy: -80.146
Base-Backbone interact. energy: 0.152
local terms energy: -78.593924
where:
bonds (distance) C4'-P energy: -12.990
bonds (distance) P-C4' energy: -13.380
flat angles C4'-P-C4' energy: -20.924
flat angles P-C4'-P energy: -9.211
tors. eta vs tors. theta energy: -22.090
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: 4
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -269.519474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.519474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.772935 (E_RNA)
where:
Base-Base interactions energy: -197.477
where: short stacking energy: -76.809
Base-Backbone interact. energy: -0.476
local terms energy: -71.819850
where:
bonds (distance) C4'-P energy: -16.147
bonds (distance) P-C4' energy: -15.602
flat angles C4'-P-C4' energy: -16.152
flat angles P-C4'-P energy: -4.406
tors. eta vs tors. theta energy: -19.513
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 452
Temperature: 0.900000
Total energy: -339.573040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.573040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.874982 (E_RNA)
where:
Base-Base interactions energy: -251.619
where: short stacking energy: -96.559
Base-Backbone interact. energy: -0.609
local terms energy: -87.647394
where:
bonds (distance) C4'-P energy: -12.715
bonds (distance) P-C4' energy: -18.497
flat angles C4'-P-C4' energy: -19.883
flat angles P-C4'-P energy: -13.787
tors. eta vs tors. theta energy: -22.765
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: 6
=====================================
Write number: 452
Temperature: 0.964286
Total energy: -337.474902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.474902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.639421 (E_RNA)
where:
Base-Base interactions energy: -237.950
where: short stacking energy: -97.101
Base-Backbone interact. energy: -0.332
local terms energy: -99.357242
where:
bonds (distance) C4'-P energy: -17.568
bonds (distance) P-C4' energy: -20.416
flat angles C4'-P-C4' energy: -22.657
flat angles P-C4'-P energy: -14.240
tors. eta vs tors. theta energy: -24.477
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 452
Temperature: 1.028571
Total energy: -318.914441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.914441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.956773 (E_RNA)
where:
Base-Base interactions energy: -225.203
where: short stacking energy: -84.475
Base-Backbone interact. energy: -0.847
local terms energy: -92.907156
where:
bonds (distance) C4'-P energy: -20.957
bonds (distance) P-C4' energy: -14.645
flat angles C4'-P-C4' energy: -22.233
flat angles P-C4'-P energy: -13.051
tors. eta vs tors. theta energy: -22.021
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: 452
Temperature: 1.092857
Total energy: -275.073144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.073144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.334685 (E_RNA)
where:
Base-Base interactions energy: -194.324
where: short stacking energy: -71.159
Base-Backbone interact. energy: -1.210
local terms energy: -79.800660
where:
bonds (distance) C4'-P energy: -15.145
bonds (distance) P-C4' energy: -17.189
flat angles C4'-P-C4' energy: -14.701
flat angles P-C4'-P energy: -16.542
tors. eta vs tors. theta energy: -16.224
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 452
Temperature: 1.157143
Total energy: -302.202094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.202094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.471086 (E_RNA)
where:
Base-Base interactions energy: -215.862
where: short stacking energy: -87.099
Base-Backbone interact. energy: -1.096
local terms energy: -85.512521
where:
bonds (distance) C4'-P energy: -9.236
bonds (distance) P-C4' energy: -18.623
flat angles C4'-P-C4' energy: -20.827
flat angles P-C4'-P energy: -15.851
tors. eta vs tors. theta energy: -20.974
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: 7
=====================================
Write number: 452
Temperature: 1.221429
Total energy: -282.890743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.890743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.968762 (E_RNA)
where:
Base-Base interactions energy: -195.163
where: short stacking energy: -71.532
Base-Backbone interact. energy: -0.866
local terms energy: -86.939512
where:
bonds (distance) C4'-P energy: -15.407
bonds (distance) P-C4' energy: -21.848
flat angles C4'-P-C4' energy: -19.510
flat angles P-C4'-P energy: -14.093
tors. eta vs tors. theta energy: -16.081
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 452
Temperature: 1.285714
Total energy: -279.889291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.889291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.018730 (E_RNA)
where:
Base-Base interactions energy: -192.156
where: short stacking energy: -72.712
Base-Backbone interact. energy: 0.664
local terms energy: -88.526727
where:
bonds (distance) C4'-P energy: -16.235
bonds (distance) P-C4' energy: -20.896
flat angles C4'-P-C4' energy: -17.534
flat angles P-C4'-P energy: -14.705
tors. eta vs tors. theta energy: -19.157
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: 3
=====================================
Write number: 452
Temperature: 1.350000
Total energy: -256.233346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.233346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.258103 (E_RNA)
where:
Base-Base interactions energy: -184.751
where: short stacking energy: -68.604
Base-Backbone interact. energy: -0.284
local terms energy: -71.223065
where:
bonds (distance) C4'-P energy: -14.279
bonds (distance) P-C4' energy: -18.661
flat angles C4'-P-C4' energy: -17.585
flat angles P-C4'-P energy: -6.145
tors. eta vs tors. theta energy: -14.554
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: 1, replica: 2
=====================================
Write number: 453
Temperature: 0.900000
Total energy: -349.282753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.282753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.324370 (E_RNA)
where:
Base-Base interactions energy: -252.460
where: short stacking energy: -98.841
Base-Backbone interact. energy: -2.188
local terms energy: -94.675978
where:
bonds (distance) C4'-P energy: -19.957
bonds (distance) P-C4' energy: -16.163
flat angles C4'-P-C4' energy: -20.160
flat angles P-C4'-P energy: -13.423
tors. eta vs tors. theta energy: -24.972
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: 6
=====================================
Write number: 453
Temperature: 0.964286
Total energy: -323.866205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.866205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.994174 (E_RNA)
where:
Base-Base interactions energy: -226.674
where: short stacking energy: -92.399
Base-Backbone interact. energy: -0.389
local terms energy: -96.931363
where:
bonds (distance) C4'-P energy: -15.639
bonds (distance) P-C4' energy: -20.781
flat angles C4'-P-C4' energy: -21.993
flat angles P-C4'-P energy: -16.521
tors. eta vs tors. theta energy: -21.997
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: 8
=====================================
Write number: 453
Temperature: 1.028571
Total energy: -315.694157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.694157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.798791 (E_RNA)
where:
Base-Base interactions energy: -227.607
where: short stacking energy: -88.044
Base-Backbone interact. energy: -0.518
local terms energy: -87.673265
where:
bonds (distance) C4'-P energy: -18.051
bonds (distance) P-C4' energy: -18.173
flat angles C4'-P-C4' energy: -17.986
flat angles P-C4'-P energy: -10.807
tors. eta vs tors. theta energy: -22.656
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: 453
Temperature: 1.092857
Total energy: -305.103631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.103631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.229429 (E_RNA)
where:
Base-Base interactions energy: -215.220
where: short stacking energy: -80.859
Base-Backbone interact. energy: 1.044
local terms energy: -91.053422
where:
bonds (distance) C4'-P energy: -21.546
bonds (distance) P-C4' energy: -14.358
flat angles C4'-P-C4' energy: -17.644
flat angles P-C4'-P energy: -13.039
tors. eta vs tors. theta energy: -24.466
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: 5, replica: 5
=====================================
Write number: 453
Temperature: 1.157143
Total energy: -279.399556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.399556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.399556 (E_RNA)
where:
Base-Base interactions energy: -203.177
where: short stacking energy: -70.623
Base-Backbone interact. energy: 6.557
local terms energy: -82.779302
where:
bonds (distance) C4'-P energy: -13.581
bonds (distance) P-C4' energy: -18.156
flat angles C4'-P-C4' energy: -20.842
flat angles P-C4'-P energy: -7.409
tors. eta vs tors. theta energy: -22.791
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: 453
Temperature: 1.221429
Total energy: -285.667449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.667449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.984262 (E_RNA)
where:
Base-Base interactions energy: -201.964
where: short stacking energy: -75.263
Base-Backbone interact. energy: -0.641
local terms energy: -83.378613
where:
bonds (distance) C4'-P energy: -11.618
bonds (distance) P-C4' energy: -18.701
flat angles C4'-P-C4' energy: -22.549
flat angles P-C4'-P energy: -10.011
tors. eta vs tors. theta energy: -20.500
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: 7
=====================================
Write number: 453
Temperature: 1.285714
Total energy: -279.813951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.813951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.121291 (E_RNA)
where:
Base-Base interactions energy: -195.562
where: short stacking energy: -79.166
Base-Backbone interact. energy: -0.544
local terms energy: -84.015341
where:
bonds (distance) C4'-P energy: -16.081
bonds (distance) P-C4' energy: -18.360
flat angles C4'-P-C4' energy: -19.150
flat angles P-C4'-P energy: -13.667
tors. eta vs tors. theta energy: -16.757
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: 8, replica: 3
=====================================
Write number: 453
Temperature: 1.350000
Total energy: -260.938848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.938848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.005866 (E_RNA)
where:
Base-Base interactions energy: -178.798
where: short stacking energy: -65.729
Base-Backbone interact. energy: -0.927
local terms energy: -81.280892
where:
bonds (distance) C4'-P energy: -13.558
bonds (distance) P-C4' energy: -20.183
flat angles C4'-P-C4' energy: -18.096
flat angles P-C4'-P energy: -13.645
tors. eta vs tors. theta energy: -15.798
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: 1, replica: 2
=====================================
Write number: 454
Temperature: 0.900000
Total energy: -329.584589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.584589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.652096 (E_RNA)
where:
Base-Base interactions energy: -239.579
where: short stacking energy: -93.455
Base-Backbone interact. energy: -0.646
local terms energy: -89.427290
where:
bonds (distance) C4'-P energy: -18.991
bonds (distance) P-C4' energy: -19.590
flat angles C4'-P-C4' energy: -18.440
flat angles P-C4'-P energy: -8.889
tors. eta vs tors. theta energy: -23.517
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: 6
=====================================
Write number: 454
Temperature: 0.964286
Total energy: -325.120406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.120406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.225809 (E_RNA)
where:
Base-Base interactions energy: -232.981
where: short stacking energy: -95.288
Base-Backbone interact. energy: -1.053
local terms energy: -91.191348
where:
bonds (distance) C4'-P energy: -16.552
bonds (distance) P-C4' energy: -19.281
flat angles C4'-P-C4' energy: -17.776
flat angles P-C4'-P energy: -13.632
tors. eta vs tors. theta energy: -23.950
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: 454
Temperature: 1.028571
Total energy: -314.014355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.014355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.434616 (E_RNA)
where:
Base-Base interactions energy: -220.607
where: short stacking energy: -83.730
Base-Backbone interact. energy: -0.542
local terms energy: -93.286249
where:
bonds (distance) C4'-P energy: -19.903
bonds (distance) P-C4' energy: -18.511
flat angles C4'-P-C4' energy: -17.254
flat angles P-C4'-P energy: -15.211
tors. eta vs tors. theta energy: -22.407
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 454
Temperature: 1.092857
Total energy: -309.521004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.521004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.654592 (E_RNA)
where:
Base-Base interactions energy: -221.092
where: short stacking energy: -78.407
Base-Backbone interact. energy: -0.834
local terms energy: -87.728888
where:
bonds (distance) C4'-P energy: -13.190
bonds (distance) P-C4' energy: -17.258
flat angles C4'-P-C4' energy: -23.210
flat angles P-C4'-P energy: -12.461
tors. eta vs tors. theta energy: -21.610
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: 454
Temperature: 1.157143
Total energy: -302.918852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.918852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.261457 (E_RNA)
where:
Base-Base interactions energy: -228.045
where: short stacking energy: -81.574
Base-Backbone interact. energy: 0.316
local terms energy: -75.532488
where:
bonds (distance) C4'-P energy: -16.652
bonds (distance) P-C4' energy: -15.334
flat angles C4'-P-C4' energy: -17.480
flat angles P-C4'-P energy: -5.985
tors. eta vs tors. theta energy: -20.083
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: 6, replica: 5
=====================================
Write number: 454
Temperature: 1.221429
Total energy: -258.246713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.246713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.260118 (E_RNA)
where:
Base-Base interactions energy: -194.871
where: short stacking energy: -66.211
Base-Backbone interact. energy: -0.915
local terms energy: -62.474013
where:
bonds (distance) C4'-P energy: -11.092
bonds (distance) P-C4' energy: -17.943
flat angles C4'-P-C4' energy: -15.910
flat angles P-C4'-P energy: -4.934
tors. eta vs tors. theta energy: -12.594
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: 7
=====================================
Write number: 454
Temperature: 1.285714
Total energy: -288.417480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.417480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.558388 (E_RNA)
where:
Base-Base interactions energy: -209.769
where: short stacking energy: -84.307
Base-Backbone interact. energy: -1.247
local terms energy: -77.541830
where:
bonds (distance) C4'-P energy: -13.952
bonds (distance) P-C4' energy: -15.864
flat angles C4'-P-C4' energy: -15.943
flat angles P-C4'-P energy: -11.068
tors. eta vs tors. theta energy: -20.714
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: 8, replica: 3
=====================================
Write number: 454
Temperature: 1.350000
Total energy: -266.035748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.035748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.396862 (E_RNA)
where:
Base-Base interactions energy: -191.258
where: short stacking energy: -65.200
Base-Backbone interact. energy: -0.150
local terms energy: -74.989365
where:
bonds (distance) C4'-P energy: -14.401
bonds (distance) P-C4' energy: -17.492
flat angles C4'-P-C4' energy: -17.377
flat angles P-C4'-P energy: -13.378
tors. eta vs tors. theta energy: -12.342
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 455
Temperature: 0.900000
Total energy: -344.698622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.698622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.786391 (E_RNA)
where:
Base-Base interactions energy: -243.293
where: short stacking energy: -99.419
Base-Backbone interact. energy: -0.579
local terms energy: -100.914575
where:
bonds (distance) C4'-P energy: -16.726
bonds (distance) P-C4' energy: -20.456
flat angles C4'-P-C4' energy: -23.705
flat angles P-C4'-P energy: -14.804
tors. eta vs tors. theta energy: -25.224
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: 455
Temperature: 0.964286
Total energy: -331.800763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.800763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.877475 (E_RNA)
where:
Base-Base interactions energy: -234.176
where: short stacking energy: -91.598
Base-Backbone interact. energy: -0.248
local terms energy: -97.453657
where:
bonds (distance) C4'-P energy: -22.395
bonds (distance) P-C4' energy: -22.673
flat angles C4'-P-C4' energy: -17.951
flat angles P-C4'-P energy: -12.089
tors. eta vs tors. theta energy: -22.346
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: 455
Temperature: 1.028571
Total energy: -320.341777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.341777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.352225 (E_RNA)
where:
Base-Base interactions energy: -225.718
where: short stacking energy: -91.380
Base-Backbone interact. energy: -0.454
local terms energy: -94.179968
where:
bonds (distance) C4'-P energy: -21.819
bonds (distance) P-C4' energy: -21.078
flat angles C4'-P-C4' energy: -14.175
flat angles P-C4'-P energy: -13.030
tors. eta vs tors. theta energy: -24.079
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: 455
Temperature: 1.092857
Total energy: -312.266492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.266492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.298383 (E_RNA)
where:
Base-Base interactions energy: -225.546
where: short stacking energy: -88.336
Base-Backbone interact. energy: 1.663
local terms energy: -88.415584
where:
bonds (distance) C4'-P energy: -12.501
bonds (distance) P-C4' energy: -19.837
flat angles C4'-P-C4' energy: -21.413
flat angles P-C4'-P energy: -12.222
tors. eta vs tors. theta energy: -22.443
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: 1
=====================================
Write number: 455
Temperature: 1.157143
Total energy: -298.689443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.689443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.860896 (E_RNA)
where:
Base-Base interactions energy: -219.258
where: short stacking energy: -81.176
Base-Backbone interact. energy: -0.448
local terms energy: -79.155387
where:
bonds (distance) C4'-P energy: -20.032
bonds (distance) P-C4' energy: -18.142
flat angles C4'-P-C4' energy: -11.845
flat angles P-C4'-P energy: -11.582
tors. eta vs tors. theta energy: -17.555
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: 7
=====================================
Write number: 455
Temperature: 1.221429
Total energy: -278.469253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.469253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.571668 (E_RNA)
where:
Base-Base interactions energy: -208.138
where: short stacking energy: -82.309
Base-Backbone interact. energy: 0.341
local terms energy: -70.775339
where:
bonds (distance) C4'-P energy: -14.920
bonds (distance) P-C4' energy: -14.974
flat angles C4'-P-C4' energy: -16.386
flat angles P-C4'-P energy: -2.767
tors. eta vs tors. theta energy: -21.728
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: 7, replica: 5
=====================================
Write number: 455
Temperature: 1.285714
Total energy: -295.080014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.080014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.390172 (E_RNA)
where:
Base-Base interactions energy: -211.115
where: short stacking energy: -82.349
Base-Backbone interact. energy: -0.987
local terms energy: -83.288424
where:
bonds (distance) C4'-P energy: -18.405
bonds (distance) P-C4' energy: -15.211
flat angles C4'-P-C4' energy: -15.597
flat angles P-C4'-P energy: -12.356
tors. eta vs tors. theta energy: -21.719
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: 8, replica: 3
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -259.972850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.972850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.050629 (E_RNA)
where:
Base-Base interactions energy: -186.820
where: short stacking energy: -71.788
Base-Backbone interact. energy: -0.363
local terms energy: -72.867889
where:
bonds (distance) C4'-P energy: -19.355
bonds (distance) P-C4' energy: -12.232
flat angles C4'-P-C4' energy: -16.149
flat angles P-C4'-P energy: -13.911
tors. eta vs tors. theta energy: -11.219
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: 1, replica: 8
=====================================
Write number: 456
Temperature: 0.900000
Total energy: -326.694167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.694167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.790259 (E_RNA)
where:
Base-Base interactions energy: -225.006
where: short stacking energy: -92.501
Base-Backbone interact. energy: -0.411
local terms energy: -101.372783
where:
bonds (distance) C4'-P energy: -20.935
bonds (distance) P-C4' energy: -22.634
flat angles C4'-P-C4' energy: -24.734
flat angles P-C4'-P energy: -8.313
tors. eta vs tors. theta energy: -24.756
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: 2
=====================================
Write number: 456
Temperature: 0.964286
Total energy: -327.690340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.690340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.780249 (E_RNA)
where:
Base-Base interactions energy: -247.013
where: short stacking energy: -91.979
Base-Backbone interact. energy: -1.412
local terms energy: -79.355322
where:
bonds (distance) C4'-P energy: -8.659
bonds (distance) P-C4' energy: -11.275
flat angles C4'-P-C4' energy: -20.644
flat angles P-C4'-P energy: -16.378
tors. eta vs tors. theta energy: -22.400
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: 6
=====================================
Write number: 456
Temperature: 1.028571
Total energy: -323.125507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.125507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.298953 (E_RNA)
where:
Base-Base interactions energy: -233.534
where: short stacking energy: -97.771
Base-Backbone interact. energy: -0.827
local terms energy: -88.938235
where:
bonds (distance) C4'-P energy: -17.111
bonds (distance) P-C4' energy: -18.342
flat angles C4'-P-C4' energy: -20.275
flat angles P-C4'-P energy: -11.449
tors. eta vs tors. theta energy: -21.762
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 456
Temperature: 1.092857
Total energy: -313.188590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.188590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.284949 (E_RNA)
where:
Base-Base interactions energy: -232.631
where: short stacking energy: -89.001
Base-Backbone interact. energy: -0.396
local terms energy: -80.257300
where:
bonds (distance) C4'-P energy: -17.443
bonds (distance) P-C4' energy: -18.583
flat angles C4'-P-C4' energy: -10.735
flat angles P-C4'-P energy: -10.430
tors. eta vs tors. theta energy: -23.067
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 456
Temperature: 1.157143
Total energy: -315.070817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.070817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.493423 (E_RNA)
where:
Base-Base interactions energy: -225.765
where: short stacking energy: -88.883
Base-Backbone interact. energy: 0.316
local terms energy: -90.044470
where:
bonds (distance) C4'-P energy: -18.196
bonds (distance) P-C4' energy: -18.709
flat angles C4'-P-C4' energy: -18.841
flat angles P-C4'-P energy: -15.983
tors. eta vs tors. theta energy: -18.316
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 456
Temperature: 1.221429
Total energy: -280.489212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.489212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.489212 (E_RNA)
where:
Base-Base interactions energy: -193.272
where: short stacking energy: -74.705
Base-Backbone interact. energy: -0.009
local terms energy: -87.207382
where:
bonds (distance) C4'-P energy: -21.305
bonds (distance) P-C4' energy: -15.978
flat angles C4'-P-C4' energy: -20.262
flat angles P-C4'-P energy: -11.603
tors. eta vs tors. theta energy: -18.060
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: 5
=====================================
Write number: 456
Temperature: 1.285714
Total energy: -282.653055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.653055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.756918 (E_RNA)
where:
Base-Base interactions energy: -193.696
where: short stacking energy: -76.804
Base-Backbone interact. energy: -0.204
local terms energy: -88.857287
where:
bonds (distance) C4'-P energy: -18.573
bonds (distance) P-C4' energy: -20.840
flat angles C4'-P-C4' energy: -21.551
flat angles P-C4'-P energy: -8.391
tors. eta vs tors. theta energy: -19.501
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: 8, replica: 3
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -257.630746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.630746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.728047 (E_RNA)
where:
Base-Base interactions energy: -183.279
where: short stacking energy: -70.163
Base-Backbone interact. energy: -0.305
local terms energy: -74.144762
where:
bonds (distance) C4'-P energy: -17.759
bonds (distance) P-C4' energy: -7.824
flat angles C4'-P-C4' energy: -21.139
flat angles P-C4'-P energy: -6.953
tors. eta vs tors. theta energy: -20.469
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: 1, replica: 8
=====================================
Write number: 457
Temperature: 0.900000
Total energy: -330.332574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.332574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.420499 (E_RNA)
where:
Base-Base interactions energy: -239.623
where: short stacking energy: -100.761
Base-Backbone interact. energy: 0.433
local terms energy: -91.229995
where:
bonds (distance) C4'-P energy: -16.745
bonds (distance) P-C4' energy: -18.120
flat angles C4'-P-C4' energy: -20.568
flat angles P-C4'-P energy: -10.766
tors. eta vs tors. theta energy: -25.031
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: 2
=====================================
Write number: 457
Temperature: 0.964286
Total energy: -333.473944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.473944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.772349 (E_RNA)
where:
Base-Base interactions energy: -238.875
where: short stacking energy: -94.384
Base-Backbone interact. energy: -1.220
local terms energy: -93.677992
where:
bonds (distance) C4'-P energy: -18.324
bonds (distance) P-C4' energy: -21.147
flat angles C4'-P-C4' energy: -17.352
flat angles P-C4'-P energy: -13.969
tors. eta vs tors. theta energy: -22.887
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 457
Temperature: 1.028571
Total energy: -315.992431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.992431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.157461 (E_RNA)
where:
Base-Base interactions energy: -232.155
where: short stacking energy: -90.609
Base-Backbone interact. energy: -0.402
local terms energy: -83.599965
where:
bonds (distance) C4'-P energy: -13.129
bonds (distance) P-C4' energy: -18.464
flat angles C4'-P-C4' energy: -19.030
flat angles P-C4'-P energy: -9.525
tors. eta vs tors. theta energy: -23.452
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: 1
=====================================
Write number: 457
Temperature: 1.092857
Total energy: -312.181997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.181997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.303625 (E_RNA)
where:
Base-Base interactions energy: -223.763
where: short stacking energy: -88.778
Base-Backbone interact. energy: 0.024
local terms energy: -88.564589
where:
bonds (distance) C4'-P energy: -20.010
bonds (distance) P-C4' energy: -14.686
flat angles C4'-P-C4' energy: -17.338
flat angles P-C4'-P energy: -15.692
tors. eta vs tors. theta energy: -20.839
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 457
Temperature: 1.157143
Total energy: -309.992863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.992863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.094839 (E_RNA)
where:
Base-Base interactions energy: -228.106
where: short stacking energy: -89.469
Base-Backbone interact. energy: -1.106
local terms energy: -80.883163
where:
bonds (distance) C4'-P energy: -15.576
bonds (distance) P-C4' energy: -11.250
flat angles C4'-P-C4' energy: -20.925
flat angles P-C4'-P energy: -11.296
tors. eta vs tors. theta energy: -21.835
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: 6, replica: 7
=====================================
Write number: 457
Temperature: 1.221429
Total energy: -289.401970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.401970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.965581 (E_RNA)
where:
Base-Base interactions energy: -205.770
where: short stacking energy: -79.611
Base-Backbone interact. energy: -0.041
local terms energy: -84.154562
where:
bonds (distance) C4'-P energy: -16.373
bonds (distance) P-C4' energy: -21.081
flat angles C4'-P-C4' energy: -17.233
flat angles P-C4'-P energy: -10.815
tors. eta vs tors. theta energy: -18.653
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: 7, replica: 5
=====================================
Write number: 457
Temperature: 1.285714
Total energy: -277.540029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.540029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.586495 (E_RNA)
where:
Base-Base interactions energy: -198.392
where: short stacking energy: -77.399
Base-Backbone interact. energy: -1.435
local terms energy: -77.759280
where:
bonds (distance) C4'-P energy: -14.099
bonds (distance) P-C4' energy: -18.784
flat angles C4'-P-C4' energy: -19.133
flat angles P-C4'-P energy: -8.029
tors. eta vs tors. theta energy: -17.713
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: 3
=====================================
Write number: 457
Temperature: 1.350000
Total energy: -252.129957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.129957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.330054 (E_RNA)
where:
Base-Base interactions energy: -175.124
where: short stacking energy: -65.151
Base-Backbone interact. energy: -0.714
local terms energy: -76.492192
where:
bonds (distance) C4'-P energy: -15.614
bonds (distance) P-C4' energy: -18.377
flat angles C4'-P-C4' energy: -18.138
flat angles P-C4'-P energy: -9.109
tors. eta vs tors. theta energy: -15.255
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: 1, replica: 2
=====================================
Write number: 458
Temperature: 0.900000
Total energy: -342.121323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.121323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.637072 (E_RNA)
where:
Base-Base interactions energy: -241.105
where: short stacking energy: -99.246
Base-Backbone interact. energy: -0.542
local terms energy: -100.990461
where:
bonds (distance) C4'-P energy: -20.713
bonds (distance) P-C4' energy: -22.367
flat angles C4'-P-C4' energy: -17.191
flat angles P-C4'-P energy: -15.750
tors. eta vs tors. theta energy: -24.970
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 458
Temperature: 0.964286
Total energy: -334.245442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.245442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.477083 (E_RNA)
where:
Base-Base interactions energy: -247.038
where: short stacking energy: -99.919
Base-Backbone interact. energy: -0.210
local terms energy: -87.229315
where:
bonds (distance) C4'-P energy: -21.004
bonds (distance) P-C4' energy: -18.670
flat angles C4'-P-C4' energy: -13.986
flat angles P-C4'-P energy: -9.682
tors. eta vs tors. theta energy: -23.887
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 458
Temperature: 1.028571
Total energy: -314.428757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.428757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.655665 (E_RNA)
where:
Base-Base interactions energy: -223.785
where: short stacking energy: -82.427
Base-Backbone interact. energy: -0.606
local terms energy: -90.265383
where:
bonds (distance) C4'-P energy: -18.883
bonds (distance) P-C4' energy: -20.406
flat angles C4'-P-C4' energy: -18.358
flat angles P-C4'-P energy: -16.025
tors. eta vs tors. theta energy: -16.593
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: 6
=====================================
Write number: 458
Temperature: 1.092857
Total energy: -321.939263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.939263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.939263 (E_RNA)
where:
Base-Base interactions energy: -231.686
where: short stacking energy: -93.782
Base-Backbone interact. energy: -0.481
local terms energy: -89.772269
where:
bonds (distance) C4'-P energy: -14.233
bonds (distance) P-C4' energy: -17.793
flat angles C4'-P-C4' energy: -22.625
flat angles P-C4'-P energy: -11.785
tors. eta vs tors. theta energy: -23.336
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: 458
Temperature: 1.157143
Total energy: -290.322105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.322105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.534822 (E_RNA)
where:
Base-Base interactions energy: -209.726
where: short stacking energy: -79.860
Base-Backbone interact. energy: -0.758
local terms energy: -80.051102
where:
bonds (distance) C4'-P energy: -18.473
bonds (distance) P-C4' energy: -16.601
flat angles C4'-P-C4' energy: -17.013
flat angles P-C4'-P energy: -9.291
tors. eta vs tors. theta energy: -18.672
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: 4
=====================================
Write number: 458
Temperature: 1.221429
Total energy: -303.027511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.027511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.361638 (E_RNA)
where:
Base-Base interactions energy: -217.691
where: short stacking energy: -83.356
Base-Backbone interact. energy: -0.541
local terms energy: -85.130250
where:
bonds (distance) C4'-P energy: -12.565
bonds (distance) P-C4' energy: -17.693
flat angles C4'-P-C4' energy: -21.317
flat angles P-C4'-P energy: -9.659
tors. eta vs tors. theta energy: -23.897
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: 7, replica: 5
=====================================
Write number: 458
Temperature: 1.285714
Total energy: -280.101952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.101952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.272007 (E_RNA)
where:
Base-Base interactions energy: -205.188
where: short stacking energy: -79.569
Base-Backbone interact. energy: 0.540
local terms energy: -75.623972
where:
bonds (distance) C4'-P energy: -14.388
bonds (distance) P-C4' energy: -7.190
flat angles C4'-P-C4' energy: -20.228
flat angles P-C4'-P energy: -13.138
tors. eta vs tors. theta energy: -20.680
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: 3
=====================================
Write number: 458
Temperature: 1.350000
Total energy: -265.380753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.380753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.775080 (E_RNA)
where:
Base-Base interactions energy: -185.183
where: short stacking energy: -76.981
Base-Backbone interact. energy: -0.244
local terms energy: -80.348014
where:
bonds (distance) C4'-P energy: -7.390
bonds (distance) P-C4' energy: -18.308
flat angles C4'-P-C4' energy: -19.712
flat angles P-C4'-P energy: -15.437
tors. eta vs tors. theta energy: -19.502
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -342.112628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.112628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.257373 (E_RNA)
where:
Base-Base interactions energy: -245.105
where: short stacking energy: -101.298
Base-Backbone interact. energy: -0.543
local terms energy: -96.609358
where:
bonds (distance) C4'-P energy: -19.873
bonds (distance) P-C4' energy: -16.019
flat angles C4'-P-C4' energy: -22.311
flat angles P-C4'-P energy: -13.446
tors. eta vs tors. theta energy: -24.961
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: 8
=====================================
Write number: 459
Temperature: 0.964286
Total energy: -331.096112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.096112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.205581 (E_RNA)
where:
Base-Base interactions energy: -237.168
where: short stacking energy: -92.881
Base-Backbone interact. energy: -0.353
local terms energy: -93.684816
where:
bonds (distance) C4'-P energy: -16.019
bonds (distance) P-C4' energy: -21.617
flat angles C4'-P-C4' energy: -21.621
flat angles P-C4'-P energy: -12.249
tors. eta vs tors. theta energy: -22.179
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: 1
=====================================
Write number: 459
Temperature: 1.028571
Total energy: -313.643560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.643560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.657717 (E_RNA)
where:
Base-Base interactions energy: -222.557
where: short stacking energy: -84.937
Base-Backbone interact. energy: -0.369
local terms energy: -90.731873
where:
bonds (distance) C4'-P energy: -20.125
bonds (distance) P-C4' energy: -19.533
flat angles C4'-P-C4' energy: -17.167
flat angles P-C4'-P energy: -16.494
tors. eta vs tors. theta energy: -17.412
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: 6
=====================================
Write number: 459
Temperature: 1.092857
Total energy: -310.333080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.333080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.379621 (E_RNA)
where:
Base-Base interactions energy: -224.013
where: short stacking energy: -81.421
Base-Backbone interact. energy: -0.464
local terms energy: -85.901927
where:
bonds (distance) C4'-P energy: -16.218
bonds (distance) P-C4' energy: -18.721
flat angles C4'-P-C4' energy: -18.662
flat angles P-C4'-P energy: -12.622
tors. eta vs tors. theta energy: -19.679
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: 459
Temperature: 1.157143
Total energy: -286.480404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.480404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.729435 (E_RNA)
where:
Base-Base interactions energy: -201.215
where: short stacking energy: -74.807
Base-Backbone interact. energy: -0.451
local terms energy: -85.063569
where:
bonds (distance) C4'-P energy: -19.690
bonds (distance) P-C4' energy: -17.666
flat angles C4'-P-C4' energy: -12.283
flat angles P-C4'-P energy: -10.704
tors. eta vs tors. theta energy: -24.720
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: 4
=====================================
Write number: 459
Temperature: 1.221429
Total energy: -288.267275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.267275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.341334 (E_RNA)
where:
Base-Base interactions energy: -200.707
where: short stacking energy: -76.812
Base-Backbone interact. energy: -0.374
local terms energy: -87.260804
where:
bonds (distance) C4'-P energy: -19.096
bonds (distance) P-C4' energy: -19.326
flat angles C4'-P-C4' energy: -14.804
flat angles P-C4'-P energy: -13.112
tors. eta vs tors. theta energy: -20.924
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: 5
=====================================
Write number: 459
Temperature: 1.285714
Total energy: -265.545609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.545609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.545609 (E_RNA)
where:
Base-Base interactions energy: -185.933
where: short stacking energy: -67.972
Base-Backbone interact. energy: -0.230
local terms energy: -79.382495
where:
bonds (distance) C4'-P energy: -16.456
bonds (distance) P-C4' energy: -21.141
flat angles C4'-P-C4' energy: -16.093
flat angles P-C4'-P energy: -11.211
tors. eta vs tors. theta energy: -14.482
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 459
Temperature: 1.350000
Total energy: -272.256365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.256365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.661662 (E_RNA)
where:
Base-Base interactions energy: -194.786
where: short stacking energy: -79.962
Base-Backbone interact. energy: 0.817
local terms energy: -78.693160
where:
bonds (distance) C4'-P energy: -14.098
bonds (distance) P-C4' energy: -20.928
flat angles C4'-P-C4' energy: -13.116
flat angles P-C4'-P energy: -11.847
tors. eta vs tors. theta energy: -18.703
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: 1, replica: 8
=====================================
Write number: 460
Temperature: 0.900000
Total energy: -331.556041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.556041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.845000 (E_RNA)
where:
Base-Base interactions energy: -239.339
where: short stacking energy: -89.135
Base-Backbone interact. energy: -0.605
local terms energy: -91.901471
where:
bonds (distance) C4'-P energy: -21.141
bonds (distance) P-C4' energy: -13.123
flat angles C4'-P-C4' energy: -21.212
flat angles P-C4'-P energy: -15.126
tors. eta vs tors. theta energy: -21.300
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: 2, replica: 2
=====================================
Write number: 460
Temperature: 0.964286
Total energy: -320.193625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.193625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.268585 (E_RNA)
where:
Base-Base interactions energy: -228.573
where: short stacking energy: -91.755
Base-Backbone interact. energy: -0.132
local terms energy: -91.563358
where:
bonds (distance) C4'-P energy: -15.830
bonds (distance) P-C4' energy: -22.306
flat angles C4'-P-C4' energy: -22.674
flat angles P-C4'-P energy: -9.757
tors. eta vs tors. theta energy: -20.996
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: 460
Temperature: 1.028571
Total energy: -320.664695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.664695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.725236 (E_RNA)
where:
Base-Base interactions energy: -231.196
where: short stacking energy: -85.157
Base-Backbone interact. energy: -0.335
local terms energy: -89.193750
where:
bonds (distance) C4'-P energy: -16.084
bonds (distance) P-C4' energy: -19.178
flat angles C4'-P-C4' energy: -20.141
flat angles P-C4'-P energy: -11.907
tors. eta vs tors. theta energy: -21.884
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: 460
Temperature: 1.092857
Total energy: -318.152251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.152251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.202728 (E_RNA)
where:
Base-Base interactions energy: -236.839
where: short stacking energy: -92.297
Base-Backbone interact. energy: -0.797
local terms energy: -80.566924
where:
bonds (distance) C4'-P energy: -15.145
bonds (distance) P-C4' energy: -21.788
flat angles C4'-P-C4' energy: -14.545
flat angles P-C4'-P energy: -7.969
tors. eta vs tors. theta energy: -21.119
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 460
Temperature: 1.157143
Total energy: -299.698078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.698078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.787559 (E_RNA)
where:
Base-Base interactions energy: -219.084
where: short stacking energy: -86.534
Base-Backbone interact. energy: 0.768
local terms energy: -81.471881
where:
bonds (distance) C4'-P energy: -9.871
bonds (distance) P-C4' energy: -15.455
flat angles C4'-P-C4' energy: -17.899
flat angles P-C4'-P energy: -11.814
tors. eta vs tors. theta energy: -26.432
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: 6, replica: 4
=====================================
Write number: 460
Temperature: 1.221429
Total energy: -286.189418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.189418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.231706 (E_RNA)
where:
Base-Base interactions energy: -202.837
where: short stacking energy: -71.583
Base-Backbone interact. energy: 0.517
local terms energy: -83.912007
where:
bonds (distance) C4'-P energy: -15.010
bonds (distance) P-C4' energy: -15.209
flat angles C4'-P-C4' energy: -18.155
flat angles P-C4'-P energy: -11.940
tors. eta vs tors. theta energy: -23.598
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: 460
Temperature: 1.285714
Total energy: -265.958975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.958975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.061066 (E_RNA)
where:
Base-Base interactions energy: -196.552
where: short stacking energy: -72.918
Base-Backbone interact. energy: -0.836
local terms energy: -68.672168
where:
bonds (distance) C4'-P energy: -13.146
bonds (distance) P-C4' energy: -12.779
flat angles C4'-P-C4' energy: -18.204
flat angles P-C4'-P energy: -10.708
tors. eta vs tors. theta energy: -13.835
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 460
Temperature: 1.350000
Total energy: -280.881551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.881551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.015684 (E_RNA)
where:
Base-Base interactions energy: -194.862
where: short stacking energy: -72.395
Base-Backbone interact. energy: -0.053
local terms energy: -86.101044
where:
bonds (distance) C4'-P energy: -21.425
bonds (distance) P-C4' energy: -12.902
flat angles C4'-P-C4' energy: -18.192
flat angles P-C4'-P energy: -11.671
tors. eta vs tors. theta energy: -21.911
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: 1, replica: 8
=====================================
Write number: 461
Temperature: 0.900000
Total energy: -331.577917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.577917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.597684 (E_RNA)
where:
Base-Base interactions energy: -249.204
where: short stacking energy: -92.657
Base-Backbone interact. energy: -0.983
local terms energy: -81.410615
where:
bonds (distance) C4'-P energy: -12.856
bonds (distance) P-C4' energy: -20.852
flat angles C4'-P-C4' energy: -19.899
flat angles P-C4'-P energy: -9.848
tors. eta vs tors. theta energy: -17.956
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: 2
=====================================
Write number: 461
Temperature: 0.964286
Total energy: -318.279345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.279345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.675466 (E_RNA)
where:
Base-Base interactions energy: -227.865
where: short stacking energy: -95.678
Base-Backbone interact. energy: -1.059
local terms energy: -89.751565
where:
bonds (distance) C4'-P energy: -21.078
bonds (distance) P-C4' energy: -17.714
flat angles C4'-P-C4' energy: -19.158
flat angles P-C4'-P energy: -9.173
tors. eta vs tors. theta energy: -22.629
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 461
Temperature: 1.028571
Total energy: -319.178502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.178502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.311392 (E_RNA)
where:
Base-Base interactions energy: -228.959
where: short stacking energy: -84.891
Base-Backbone interact. energy: 2.700
local terms energy: -93.052753
where:
bonds (distance) C4'-P energy: -16.877
bonds (distance) P-C4' energy: -19.824
flat angles C4'-P-C4' energy: -21.195
flat angles P-C4'-P energy: -12.328
tors. eta vs tors. theta energy: -22.829
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: 461
Temperature: 1.092857
Total energy: -308.079166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.079166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.275842 (E_RNA)
where:
Base-Base interactions energy: -218.231
where: short stacking energy: -80.663
Base-Backbone interact. energy: -0.676
local terms energy: -89.369015
where:
bonds (distance) C4'-P energy: -18.295
bonds (distance) P-C4' energy: -16.860
flat angles C4'-P-C4' energy: -16.706
flat angles P-C4'-P energy: -15.580
tors. eta vs tors. theta energy: -21.928
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 461
Temperature: 1.157143
Total energy: -321.618417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.618417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.742197 (E_RNA)
where:
Base-Base interactions energy: -235.465
where: short stacking energy: -98.990
Base-Backbone interact. energy: -0.626
local terms energy: -85.650919
where:
bonds (distance) C4'-P energy: -14.945
bonds (distance) P-C4' energy: -19.251
flat angles C4'-P-C4' energy: -19.278
flat angles P-C4'-P energy: -10.420
tors. eta vs tors. theta energy: -21.757
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: 461
Temperature: 1.221429
Total energy: -276.041029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.041029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.123605 (E_RNA)
where:
Base-Base interactions energy: -206.221
where: short stacking energy: -80.229
Base-Backbone interact. energy: -0.845
local terms energy: -69.057641
where:
bonds (distance) C4'-P energy: -9.943
bonds (distance) P-C4' energy: -14.924
flat angles C4'-P-C4' energy: -17.655
flat angles P-C4'-P energy: -10.375
tors. eta vs tors. theta energy: -16.161
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: 4
=====================================
Write number: 461
Temperature: 1.285714
Total energy: -268.810280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.810280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.975570 (E_RNA)
where:
Base-Base interactions energy: -197.476
where: short stacking energy: -71.518
Base-Backbone interact. energy: 3.453
local terms energy: -74.953048
where:
bonds (distance) C4'-P energy: -16.221
bonds (distance) P-C4' energy: -18.569
flat angles C4'-P-C4' energy: -11.399
flat angles P-C4'-P energy: -9.418
tors. eta vs tors. theta energy: -19.347
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: 5
=====================================
Write number: 461
Temperature: 1.350000
Total energy: -286.580928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.580928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.767600 (E_RNA)
where:
Base-Base interactions energy: -200.778
where: short stacking energy: -77.245
Base-Backbone interact. energy: -0.178
local terms energy: -85.811822
where:
bonds (distance) C4'-P energy: -18.337
bonds (distance) P-C4' energy: -12.921
flat angles C4'-P-C4' energy: -23.200
flat angles P-C4'-P energy: -10.724
tors. eta vs tors. theta energy: -20.629
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: 1, replica: 2
=====================================
Write number: 462
Temperature: 0.900000
Total energy: -332.807097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.807097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.006823 (E_RNA)
where:
Base-Base interactions energy: -235.049
where: short stacking energy: -97.915
Base-Backbone interact. energy: -1.053
local terms energy: -96.904162
where:
bonds (distance) C4'-P energy: -19.806
bonds (distance) P-C4' energy: -22.882
flat angles C4'-P-C4' energy: -19.070
flat angles P-C4'-P energy: -13.240
tors. eta vs tors. theta energy: -21.906
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 462
Temperature: 0.964286
Total energy: -320.542902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.542902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.638088 (E_RNA)
where:
Base-Base interactions energy: -227.262
where: short stacking energy: -90.307
Base-Backbone interact. energy: -0.602
local terms energy: -92.774408
where:
bonds (distance) C4'-P energy: -21.003
bonds (distance) P-C4' energy: -21.323
flat angles C4'-P-C4' energy: -17.261
flat angles P-C4'-P energy: -11.085
tors. eta vs tors. theta energy: -22.103
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 462
Temperature: 1.028571
Total energy: -330.027572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.027572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.027572 (E_RNA)
where:
Base-Base interactions energy: -244.290
where: short stacking energy: -94.229
Base-Backbone interact. energy: -0.769
local terms energy: -84.968927
where:
bonds (distance) C4'-P energy: -13.376
bonds (distance) P-C4' energy: -23.437
flat angles C4'-P-C4' energy: -16.130
flat angles P-C4'-P energy: -13.108
tors. eta vs tors. theta energy: -18.917
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: 462
Temperature: 1.092857
Total energy: -318.353507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.353507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.475621 (E_RNA)
where:
Base-Base interactions energy: -226.174
where: short stacking energy: -88.309
Base-Backbone interact. energy: -1.137
local terms energy: -91.165188
where:
bonds (distance) C4'-P energy: -15.924
bonds (distance) P-C4' energy: -19.066
flat angles C4'-P-C4' energy: -18.584
flat angles P-C4'-P energy: -13.063
tors. eta vs tors. theta energy: -24.528
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 462
Temperature: 1.157143
Total energy: -312.996993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.996993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.380696 (E_RNA)
where:
Base-Base interactions energy: -225.396
where: short stacking energy: -88.112
Base-Backbone interact. energy: -0.758
local terms energy: -87.227076
where:
bonds (distance) C4'-P energy: -13.923
bonds (distance) P-C4' energy: -19.879
flat angles C4'-P-C4' energy: -19.955
flat angles P-C4'-P energy: -12.766
tors. eta vs tors. theta energy: -20.705
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: 6, replica: 3
=====================================
Write number: 462
Temperature: 1.221429
Total energy: -270.726063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.726063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.892087 (E_RNA)
where:
Base-Base interactions energy: -192.077
where: short stacking energy: -68.745
Base-Backbone interact. energy: -0.130
local terms energy: -78.684899
where:
bonds (distance) C4'-P energy: -19.397
bonds (distance) P-C4' energy: -12.722
flat angles C4'-P-C4' energy: -18.453
flat angles P-C4'-P energy: -14.021
tors. eta vs tors. theta energy: -14.093
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 462
Temperature: 1.285714
Total energy: -290.785629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.785629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.908175 (E_RNA)
where:
Base-Base interactions energy: -209.599
where: short stacking energy: -73.243
Base-Backbone interact. energy: -0.273
local terms energy: -81.036208
where:
bonds (distance) C4'-P energy: -17.717
bonds (distance) P-C4' energy: -19.447
flat angles C4'-P-C4' energy: -14.482
flat angles P-C4'-P energy: -12.943
tors. eta vs tors. theta energy: -16.448
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: 4
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -267.296967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.296967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.336112 (E_RNA)
where:
Base-Base interactions energy: -190.977
where: short stacking energy: -75.364
Base-Backbone interact. energy: 0.306
local terms energy: -76.665429
where:
bonds (distance) C4'-P energy: -19.157
bonds (distance) P-C4' energy: -15.202
flat angles C4'-P-C4' energy: -13.497
flat angles P-C4'-P energy: -9.964
tors. eta vs tors. theta energy: -18.846
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: 1, replica: 2
=====================================
Write number: 463
Temperature: 0.900000
Total energy: -322.171297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.171297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.259336 (E_RNA)
where:
Base-Base interactions energy: -233.611
where: short stacking energy: -91.440
Base-Backbone interact. energy: -1.160
local terms energy: -87.488464
where:
bonds (distance) C4'-P energy: -14.839
bonds (distance) P-C4' energy: -19.173
flat angles C4'-P-C4' energy: -17.706
flat angles P-C4'-P energy: -11.825
tors. eta vs tors. theta energy: -23.945
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: 1
=====================================
Write number: 463
Temperature: 0.964286
Total energy: -315.042578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.042578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.042578 (E_RNA)
where:
Base-Base interactions energy: -228.685
where: short stacking energy: -79.420
Base-Backbone interact. energy: -0.656
local terms energy: -85.701444
where:
bonds (distance) C4'-P energy: -9.520
bonds (distance) P-C4' energy: -21.856
flat angles C4'-P-C4' energy: -21.730
flat angles P-C4'-P energy: -13.344
tors. eta vs tors. theta energy: -19.251
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 463
Temperature: 1.028571
Total energy: -314.899269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.899269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.994532 (E_RNA)
where:
Base-Base interactions energy: -236.846
where: short stacking energy: -88.163
Base-Backbone interact. energy: 1.924
local terms energy: -80.072575
where:
bonds (distance) C4'-P energy: -13.968
bonds (distance) P-C4' energy: -15.422
flat angles C4'-P-C4' energy: -14.060
flat angles P-C4'-P energy: -14.818
tors. eta vs tors. theta energy: -21.804
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: 463
Temperature: 1.092857
Total energy: -306.200856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.200856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.767951 (E_RNA)
where:
Base-Base interactions energy: -216.695
where: short stacking energy: -92.514
Base-Backbone interact. energy: -0.901
local terms energy: -89.171867
where:
bonds (distance) C4'-P energy: -14.888
bonds (distance) P-C4' energy: -17.346
flat angles C4'-P-C4' energy: -20.448
flat angles P-C4'-P energy: -12.567
tors. eta vs tors. theta energy: -23.922
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: 5, replica: 6
=====================================
Write number: 463
Temperature: 1.157143
Total energy: -311.602238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.602238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.670708 (E_RNA)
where:
Base-Base interactions energy: -226.898
where: short stacking energy: -87.507
Base-Backbone interact. energy: -0.237
local terms energy: -84.535317
where:
bonds (distance) C4'-P energy: -14.850
bonds (distance) P-C4' energy: -18.123
flat angles C4'-P-C4' energy: -20.264
flat angles P-C4'-P energy: -9.798
tors. eta vs tors. theta energy: -21.501
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: 5
=====================================
Write number: 463
Temperature: 1.221429
Total energy: -291.534356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.534356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.534426 (E_RNA)
where:
Base-Base interactions energy: -208.804
where: short stacking energy: -74.939
Base-Backbone interact. energy: -0.326
local terms energy: -82.403973
where:
bonds (distance) C4'-P energy: -14.496
bonds (distance) P-C4' energy: -18.053
flat angles C4'-P-C4' energy: -17.210
flat angles P-C4'-P energy: -9.514
tors. eta vs tors. theta energy: -23.133
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: 463
Temperature: 1.285714
Total energy: -270.474480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.474480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.776463 (E_RNA)
where:
Base-Base interactions energy: -201.000
where: short stacking energy: -73.969
Base-Backbone interact. energy: -0.695
local terms energy: -69.081099
where:
bonds (distance) C4'-P energy: -11.192
bonds (distance) P-C4' energy: -19.315
flat angles C4'-P-C4' energy: -13.465
flat angles P-C4'-P energy: -11.601
tors. eta vs tors. theta energy: -13.509
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: 4
=====================================
Write number: 463
Temperature: 1.350000
Total energy: -262.405025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.405025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.948253 (E_RNA)
where:
Base-Base interactions energy: -189.283
where: short stacking energy: -74.462
Base-Backbone interact. energy: -0.613
local terms energy: -73.051805
where:
bonds (distance) C4'-P energy: -10.054
bonds (distance) P-C4' energy: -17.576
flat angles C4'-P-C4' energy: -12.388
flat angles P-C4'-P energy: -16.444
tors. eta vs tors. theta energy: -16.590
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 464
Temperature: 0.900000
Total energy: -340.796658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.796658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.796658 (E_RNA)
where:
Base-Base interactions energy: -242.950
where: short stacking energy: -94.922
Base-Backbone interact. energy: -0.338
local terms energy: -97.508316
where:
bonds (distance) C4'-P energy: -19.852
bonds (distance) P-C4' energy: -20.788
flat angles C4'-P-C4' energy: -19.201
flat angles P-C4'-P energy: -15.390
tors. eta vs tors. theta energy: -22.277
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: 464
Temperature: 0.964286
Total energy: -324.463819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.463819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.536243 (E_RNA)
where:
Base-Base interactions energy: -241.845
where: short stacking energy: -82.735
Base-Backbone interact. energy: -0.444
local terms energy: -82.247243
where:
bonds (distance) C4'-P energy: -19.128
bonds (distance) P-C4' energy: -17.419
flat angles C4'-P-C4' energy: -13.797
flat angles P-C4'-P energy: -13.235
tors. eta vs tors. theta energy: -18.669
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: 8
=====================================
Write number: 464
Temperature: 1.028571
Total energy: -316.876998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.876998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.011647 (E_RNA)
where:
Base-Base interactions energy: -230.256
where: short stacking energy: -82.495
Base-Backbone interact. energy: -0.282
local terms energy: -86.473621
where:
bonds (distance) C4'-P energy: -19.206
bonds (distance) P-C4' energy: -18.952
flat angles C4'-P-C4' energy: -15.611
flat angles P-C4'-P energy: -11.746
tors. eta vs tors. theta energy: -20.959
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 464
Temperature: 1.092857
Total energy: -308.799837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.799837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.268709 (E_RNA)
where:
Base-Base interactions energy: -221.765
where: short stacking energy: -94.988
Base-Backbone interact. energy: -0.936
local terms energy: -86.567918
where:
bonds (distance) C4'-P energy: -16.495
bonds (distance) P-C4' energy: -14.040
flat angles C4'-P-C4' energy: -18.463
flat angles P-C4'-P energy: -10.853
tors. eta vs tors. theta energy: -26.716
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: 5, replica: 5
=====================================
Write number: 464
Temperature: 1.157143
Total energy: -310.967409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.967409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.052567 (E_RNA)
where:
Base-Base interactions energy: -226.398
where: short stacking energy: -89.003
Base-Backbone interact. energy: -0.406
local terms energy: -84.248986
where:
bonds (distance) C4'-P energy: -16.477
bonds (distance) P-C4' energy: -16.916
flat angles C4'-P-C4' energy: -16.716
flat angles P-C4'-P energy: -14.724
tors. eta vs tors. theta energy: -19.415
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: 464
Temperature: 1.221429
Total energy: -304.906135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.906135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.059021 (E_RNA)
where:
Base-Base interactions energy: -223.769
where: short stacking energy: -83.620
Base-Backbone interact. energy: 0.041
local terms energy: -81.330297
where:
bonds (distance) C4'-P energy: -19.244
bonds (distance) P-C4' energy: -14.973
flat angles C4'-P-C4' energy: -15.503
flat angles P-C4'-P energy: -12.226
tors. eta vs tors. theta energy: -19.384
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: 4
=====================================
Write number: 464
Temperature: 1.285714
Total energy: -253.353522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.353522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.459493 (E_RNA)
where:
Base-Base interactions energy: -181.701
where: short stacking energy: -69.825
Base-Backbone interact. energy: 1.041
local terms energy: -72.798627
where:
bonds (distance) C4'-P energy: -14.851
bonds (distance) P-C4' energy: -14.161
flat angles C4'-P-C4' energy: -17.030
flat angles P-C4'-P energy: -12.048
tors. eta vs tors. theta energy: -14.709
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: 3
=====================================
Write number: 464
Temperature: 1.350000
Total energy: -262.801445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.801445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.941541 (E_RNA)
where:
Base-Base interactions energy: -192.523
where: short stacking energy: -65.509
Base-Backbone interact. energy: -0.344
local terms energy: -70.074770
where:
bonds (distance) C4'-P energy: -10.814
bonds (distance) P-C4' energy: -19.612
flat angles C4'-P-C4' energy: -13.139
flat angles P-C4'-P energy: -12.524
tors. eta vs tors. theta energy: -13.987
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: 2
=====================================
Write number: 465
Temperature: 0.900000
Total energy: -331.028790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.028790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.241304 (E_RNA)
where:
Base-Base interactions energy: -241.740
where: short stacking energy: -95.914
Base-Backbone interact. energy: -0.507
local terms energy: -88.994189
where:
bonds (distance) C4'-P energy: -13.092
bonds (distance) P-C4' energy: -19.046
flat angles C4'-P-C4' energy: -21.834
flat angles P-C4'-P energy: -13.675
tors. eta vs tors. theta energy: -21.347
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 465
Temperature: 0.964286
Total energy: -321.240839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.240839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.244770 (E_RNA)
where:
Base-Base interactions energy: -228.321
where: short stacking energy: -87.292
Base-Backbone interact. energy: -0.664
local terms energy: -92.259468
where:
bonds (distance) C4'-P energy: -16.307
bonds (distance) P-C4' energy: -21.384
flat angles C4'-P-C4' energy: -19.748
flat angles P-C4'-P energy: -13.390
tors. eta vs tors. theta energy: -21.431
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 465
Temperature: 1.028571
Total energy: -311.560382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.560382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.560382 (E_RNA)
where:
Base-Base interactions energy: -228.467
where: short stacking energy: -81.582
Base-Backbone interact. energy: -0.468
local terms energy: -82.625875
where:
bonds (distance) C4'-P energy: -15.157
bonds (distance) P-C4' energy: -14.572
flat angles C4'-P-C4' energy: -18.874
flat angles P-C4'-P energy: -13.208
tors. eta vs tors. theta energy: -20.815
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: 465
Temperature: 1.092857
Total energy: -300.239392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.239392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.353543 (E_RNA)
where:
Base-Base interactions energy: -218.779
where: short stacking energy: -76.595
Base-Backbone interact. energy: -0.348
local terms energy: -81.226786
where:
bonds (distance) C4'-P energy: -16.874
bonds (distance) P-C4' energy: -18.343
flat angles C4'-P-C4' energy: -13.006
flat angles P-C4'-P energy: -11.686
tors. eta vs tors. theta energy: -21.317
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: 5
=====================================
Write number: 465
Temperature: 1.157143
Total energy: -290.671152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.671152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.791990 (E_RNA)
where:
Base-Base interactions energy: -202.801
where: short stacking energy: -82.634
Base-Backbone interact. energy: -0.168
local terms energy: -87.823037
where:
bonds (distance) C4'-P energy: -20.191
bonds (distance) P-C4' energy: -20.479
flat angles C4'-P-C4' energy: -16.136
flat angles P-C4'-P energy: -11.536
tors. eta vs tors. theta energy: -19.481
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: 465
Temperature: 1.221429
Total energy: -313.098748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.098748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.172874 (E_RNA)
where:
Base-Base interactions energy: -227.901
where: short stacking energy: -90.795
Base-Backbone interact. energy: -0.523
local terms energy: -84.748479
where:
bonds (distance) C4'-P energy: -15.261
bonds (distance) P-C4' energy: -15.036
flat angles C4'-P-C4' energy: -22.253
flat angles P-C4'-P energy: -10.088
tors. eta vs tors. theta energy: -22.111
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: 4
=====================================
Write number: 465
Temperature: 1.285714
Total energy: -266.492500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.492500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.504096 (E_RNA)
where:
Base-Base interactions energy: -189.518
where: short stacking energy: -70.145
Base-Backbone interact. energy: -0.855
local terms energy: -76.131103
where:
bonds (distance) C4'-P energy: -16.423
bonds (distance) P-C4' energy: -9.949
flat angles C4'-P-C4' energy: -19.969
flat angles P-C4'-P energy: -14.460
tors. eta vs tors. theta energy: -15.331
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 465
Temperature: 1.350000
Total energy: -281.667257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.667257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.990624 (E_RNA)
where:
Base-Base interactions energy: -199.686
where: short stacking energy: -79.339
Base-Backbone interact. energy: -0.652
local terms energy: -81.652938
where:
bonds (distance) C4'-P energy: -14.102
bonds (distance) P-C4' energy: -14.733
flat angles C4'-P-C4' energy: -19.198
flat angles P-C4'-P energy: -12.972
tors. eta vs tors. theta energy: -20.648
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: 1
=====================================
Write number: 466
Temperature: 0.900000
Total energy: -324.461766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.461766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.493369 (E_RNA)
where:
Base-Base interactions energy: -231.697
where: short stacking energy: -88.818
Base-Backbone interact. energy: -0.173
local terms energy: -92.623664
where:
bonds (distance) C4'-P energy: -21.535
bonds (distance) P-C4' energy: -20.206
flat angles C4'-P-C4' energy: -17.988
flat angles P-C4'-P energy: -9.846
tors. eta vs tors. theta energy: -23.050
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 466
Temperature: 0.964286
Total energy: -327.335967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.335967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.378789 (E_RNA)
where:
Base-Base interactions energy: -242.798
where: short stacking energy: -94.064
Base-Backbone interact. energy: -0.288
local terms energy: -84.292428
where:
bonds (distance) C4'-P energy: -19.033
bonds (distance) P-C4' energy: -16.937
flat angles C4'-P-C4' energy: -18.684
flat angles P-C4'-P energy: -11.767
tors. eta vs tors. theta energy: -17.872
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: 7
=====================================
Write number: 466
Temperature: 1.028571
Total energy: -327.447539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.447539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.537163 (E_RNA)
where:
Base-Base interactions energy: -231.489
where: short stacking energy: -92.905
Base-Backbone interact. energy: -1.031
local terms energy: -95.017912
where:
bonds (distance) C4'-P energy: -16.967
bonds (distance) P-C4' energy: -19.568
flat angles C4'-P-C4' energy: -22.656
flat angles P-C4'-P energy: -13.626
tors. eta vs tors. theta energy: -22.201
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: 8
=====================================
Write number: 466
Temperature: 1.092857
Total energy: -312.746887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.746887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.769105 (E_RNA)
where:
Base-Base interactions energy: -229.586
where: short stacking energy: -84.923
Base-Backbone interact. energy: -0.589
local terms energy: -82.593946
where:
bonds (distance) C4'-P energy: -16.593
bonds (distance) P-C4' energy: -15.729
flat angles C4'-P-C4' energy: -17.363
flat angles P-C4'-P energy: -9.696
tors. eta vs tors. theta energy: -23.212
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 466
Temperature: 1.157143
Total energy: -298.996810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.996810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.302688 (E_RNA)
where:
Base-Base interactions energy: -221.642
where: short stacking energy: -86.123
Base-Backbone interact. energy: 1.501
local terms energy: -79.161481
where:
bonds (distance) C4'-P energy: -20.205
bonds (distance) P-C4' energy: -12.296
flat angles C4'-P-C4' energy: -16.368
flat angles P-C4'-P energy: -12.092
tors. eta vs tors. theta energy: -18.200
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: 5
=====================================
Write number: 466
Temperature: 1.221429
Total energy: -288.449278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.449278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.651160 (E_RNA)
where:
Base-Base interactions energy: -207.097
where: short stacking energy: -85.355
Base-Backbone interact. energy: -0.248
local terms energy: -81.306021
where:
bonds (distance) C4'-P energy: -14.077
bonds (distance) P-C4' energy: -19.499
flat angles C4'-P-C4' energy: -20.489
flat angles P-C4'-P energy: -8.067
tors. eta vs tors. theta energy: -19.174
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: 7, replica: 3
=====================================
Write number: 466
Temperature: 1.285714
Total energy: -271.484417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.484417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.881930 (E_RNA)
where:
Base-Base interactions energy: -198.505
where: short stacking energy: -76.743
Base-Backbone interact. energy: 0.513
local terms energy: -73.890486
where:
bonds (distance) C4'-P energy: -14.174
bonds (distance) P-C4' energy: -14.864
flat angles C4'-P-C4' energy: -16.182
flat angles P-C4'-P energy: -12.185
tors. eta vs tors. theta energy: -16.485
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: 8, replica: 4
=====================================
Write number: 466
Temperature: 1.350000
Total energy: -274.239507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.239507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.423714 (E_RNA)
where:
Base-Base interactions energy: -202.757
where: short stacking energy: -81.632
Base-Backbone interact. energy: -0.595
local terms energy: -71.071722
where:
bonds (distance) C4'-P energy: -15.617
bonds (distance) P-C4' energy: -7.835
flat angles C4'-P-C4' energy: -18.206
flat angles P-C4'-P energy: -15.171
tors. eta vs tors. theta energy: -14.243
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: 1, replica: 1
=====================================
Write number: 467
Temperature: 0.900000
Total energy: -328.236598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.236598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.358917 (E_RNA)
where:
Base-Base interactions energy: -229.634
where: short stacking energy: -90.471
Base-Backbone interact. energy: 0.531
local terms energy: -99.256300
where:
bonds (distance) C4'-P energy: -17.369
bonds (distance) P-C4' energy: -19.729
flat angles C4'-P-C4' energy: -21.283
flat angles P-C4'-P energy: -16.757
tors. eta vs tors. theta energy: -24.117
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: 7
=====================================
Write number: 467
Temperature: 0.964286
Total energy: -333.795032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.795032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.957343 (E_RNA)
where:
Base-Base interactions energy: -233.968
where: short stacking energy: -97.916
Base-Backbone interact. energy: -0.352
local terms energy: -99.637756
where:
bonds (distance) C4'-P energy: -16.067
bonds (distance) P-C4' energy: -20.302
flat angles C4'-P-C4' energy: -22.966
flat angles P-C4'-P energy: -11.882
tors. eta vs tors. theta energy: -28.421
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 467
Temperature: 1.028571
Total energy: -318.788332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.788332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.015274 (E_RNA)
where:
Base-Base interactions energy: -228.071
where: short stacking energy: -91.075
Base-Backbone interact. energy: -0.125
local terms energy: -90.819692
where:
bonds (distance) C4'-P energy: -14.165
bonds (distance) P-C4' energy: -19.073
flat angles C4'-P-C4' energy: -20.215
flat angles P-C4'-P energy: -15.731
tors. eta vs tors. theta energy: -21.635
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: 6
=====================================
Write number: 467
Temperature: 1.092857
Total energy: -310.686162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.686162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.735872 (E_RNA)
where:
Base-Base interactions energy: -228.035
where: short stacking energy: -82.653
Base-Backbone interact. energy: -0.404
local terms energy: -82.296678
where:
bonds (distance) C4'-P energy: -14.788
bonds (distance) P-C4' energy: -14.607
flat angles C4'-P-C4' energy: -20.443
flat angles P-C4'-P energy: -11.755
tors. eta vs tors. theta energy: -20.704
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: 467
Temperature: 1.157143
Total energy: -307.605569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.605569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.708739 (E_RNA)
where:
Base-Base interactions energy: -229.794
where: short stacking energy: -86.519
Base-Backbone interact. energy: -0.962
local terms energy: -76.952533
where:
bonds (distance) C4'-P energy: -18.603
bonds (distance) P-C4' energy: -11.580
flat angles C4'-P-C4' energy: -17.979
flat angles P-C4'-P energy: -9.939
tors. eta vs tors. theta energy: -18.852
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: 6, replica: 5
=====================================
Write number: 467
Temperature: 1.221429
Total energy: -282.626361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.626361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.886264 (E_RNA)
where:
Base-Base interactions energy: -210.582
where: short stacking energy: -71.937
Base-Backbone interact. energy: 0.635
local terms energy: -72.938736
where:
bonds (distance) C4'-P energy: -14.732
bonds (distance) P-C4' energy: -18.210
flat angles C4'-P-C4' energy: -14.092
flat angles P-C4'-P energy: -4.652
tors. eta vs tors. theta energy: -21.253
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: 7, replica: 3
=====================================
Write number: 467
Temperature: 1.285714
Total energy: -262.174325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.174325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.570190 (E_RNA)
where:
Base-Base interactions energy: -185.363
where: short stacking energy: -68.682
Base-Backbone interact. energy: -0.172
local terms energy: -77.034856
where:
bonds (distance) C4'-P energy: -20.789
bonds (distance) P-C4' energy: -15.547
flat angles C4'-P-C4' energy: -17.046
flat angles P-C4'-P energy: -9.434
tors. eta vs tors. theta energy: -14.218
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: 8, replica: 4
=====================================
Write number: 467
Temperature: 1.350000
Total energy: -277.955880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.955880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.349352 (E_RNA)
where:
Base-Base interactions energy: -205.526
where: short stacking energy: -69.891
Base-Backbone interact. energy: -0.541
local terms energy: -72.282928
where:
bonds (distance) C4'-P energy: -11.987
bonds (distance) P-C4' energy: -14.617
flat angles C4'-P-C4' energy: -20.884
flat angles P-C4'-P energy: -13.659
tors. eta vs tors. theta energy: -11.135
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: 1, replica: 7
=====================================
Write number: 468
Temperature: 0.900000
Total energy: -331.345831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.345831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.432277 (E_RNA)
where:
Base-Base interactions energy: -243.487
where: short stacking energy: -98.224
Base-Backbone interact. energy: -0.639
local terms energy: -87.306882
where:
bonds (distance) C4'-P energy: -14.810
bonds (distance) P-C4' energy: -20.241
flat angles C4'-P-C4' energy: -16.117
flat angles P-C4'-P energy: -11.843
tors. eta vs tors. theta energy: -24.296
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: 468
Temperature: 0.964286
Total energy: -331.512117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.512117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.512117 (E_RNA)
where:
Base-Base interactions energy: -249.420
where: short stacking energy: -100.229
Base-Backbone interact. energy: -0.307
local terms energy: -81.785422
where:
bonds (distance) C4'-P energy: -15.937
bonds (distance) P-C4' energy: -13.908
flat angles C4'-P-C4' energy: -18.616
flat angles P-C4'-P energy: -9.488
tors. eta vs tors. theta energy: -23.836
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: 468
Temperature: 1.028571
Total energy: -319.526882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.526882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.656917 (E_RNA)
where:
Base-Base interactions energy: -227.541
where: short stacking energy: -91.646
Base-Backbone interact. energy: -0.393
local terms energy: -91.722890
where:
bonds (distance) C4'-P energy: -14.450
bonds (distance) P-C4' energy: -20.467
flat angles C4'-P-C4' energy: -16.458
flat angles P-C4'-P energy: -13.593
tors. eta vs tors. theta energy: -26.756
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 468
Temperature: 1.092857
Total energy: -311.028861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.028861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.353887 (E_RNA)
where:
Base-Base interactions energy: -228.372
where: short stacking energy: -81.931
Base-Backbone interact. energy: 1.662
local terms energy: -84.643641
where:
bonds (distance) C4'-P energy: -16.304
bonds (distance) P-C4' energy: -19.307
flat angles C4'-P-C4' energy: -17.617
flat angles P-C4'-P energy: -12.350
tors. eta vs tors. theta energy: -19.066
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: 5
=====================================
Write number: 468
Temperature: 1.157143
Total energy: -271.699766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.699766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.774529 (E_RNA)
where:
Base-Base interactions energy: -188.862
where: short stacking energy: -69.043
Base-Backbone interact. energy: -1.434
local terms energy: -81.478407
where:
bonds (distance) C4'-P energy: -21.441
bonds (distance) P-C4' energy: -11.606
flat angles C4'-P-C4' energy: -20.228
flat angles P-C4'-P energy: -13.360
tors. eta vs tors. theta energy: -14.843
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: 8
=====================================
Write number: 468
Temperature: 1.221429
Total energy: -280.400089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.400089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.534763 (E_RNA)
where:
Base-Base interactions energy: -206.407
where: short stacking energy: -72.886
Base-Backbone interact. energy: -0.265
local terms energy: -73.862509
where:
bonds (distance) C4'-P energy: -19.613
bonds (distance) P-C4' energy: -16.459
flat angles C4'-P-C4' energy: -17.365
flat angles P-C4'-P energy: -4.975
tors. eta vs tors. theta energy: -15.451
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: 3
=====================================
Write number: 468
Temperature: 1.285714
Total energy: -268.976415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.976415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.019224 (E_RNA)
where:
Base-Base interactions energy: -196.092
where: short stacking energy: -74.248
Base-Backbone interact. energy: -0.576
local terms energy: -72.350752
where:
bonds (distance) C4'-P energy: -12.437
bonds (distance) P-C4' energy: -13.050
flat angles C4'-P-C4' energy: -16.895
flat angles P-C4'-P energy: -12.215
tors. eta vs tors. theta energy: -17.753
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: 4
=====================================
Write number: 468
Temperature: 1.350000
Total energy: -297.007424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.007424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.151552 (E_RNA)
where:
Base-Base interactions energy: -216.998
where: short stacking energy: -82.667
Base-Backbone interact. energy: -0.690
local terms energy: -79.463156
where:
bonds (distance) C4'-P energy: -10.075
bonds (distance) P-C4' energy: -15.161
flat angles C4'-P-C4' energy: -20.008
flat angles P-C4'-P energy: -10.076
tors. eta vs tors. theta energy: -24.143
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -332.122973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.122973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.151675 (E_RNA)
where:
Base-Base interactions energy: -236.504
where: short stacking energy: -94.147
Base-Backbone interact. energy: -0.223
local terms energy: -95.424205
where:
bonds (distance) C4'-P energy: -19.032
bonds (distance) P-C4' energy: -20.109
flat angles C4'-P-C4' energy: -17.420
flat angles P-C4'-P energy: -12.074
tors. eta vs tors. theta energy: -26.788
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: 2
=====================================
Write number: 469
Temperature: 0.964286
Total energy: -332.122687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.122687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.151457 (E_RNA)
where:
Base-Base interactions energy: -239.190
where: short stacking energy: -92.268
Base-Backbone interact. energy: -0.451
local terms energy: -92.510703
where:
bonds (distance) C4'-P energy: -16.459
bonds (distance) P-C4' energy: -19.117
flat angles C4'-P-C4' energy: -22.415
flat angles P-C4'-P energy: -11.646
tors. eta vs tors. theta energy: -22.874
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 469
Temperature: 1.028571
Total energy: -309.115281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.115281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.146233 (E_RNA)
where:
Base-Base interactions energy: -220.805
where: short stacking energy: -86.647
Base-Backbone interact. energy: -0.613
local terms energy: -87.728372
where:
bonds (distance) C4'-P energy: -16.264
bonds (distance) P-C4' energy: -13.866
flat angles C4'-P-C4' energy: -17.404
flat angles P-C4'-P energy: -16.837
tors. eta vs tors. theta energy: -23.357
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: 6
=====================================
Write number: 469
Temperature: 1.092857
Total energy: -301.154690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.154690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.317889 (E_RNA)
where:
Base-Base interactions energy: -225.343
where: short stacking energy: -84.186
Base-Backbone interact. energy: 0.577
local terms energy: -76.552134
where:
bonds (distance) C4'-P energy: -10.116
bonds (distance) P-C4' energy: -16.742
flat angles C4'-P-C4' energy: -17.287
flat angles P-C4'-P energy: -10.512
tors. eta vs tors. theta energy: -21.895
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: 5
=====================================
Write number: 469
Temperature: 1.157143
Total energy: -294.527885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.527885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.553056 (E_RNA)
where:
Base-Base interactions energy: -214.283
where: short stacking energy: -78.789
Base-Backbone interact. energy: 2.723
local terms energy: -82.993493
where:
bonds (distance) C4'-P energy: -17.844
bonds (distance) P-C4' energy: -14.388
flat angles C4'-P-C4' energy: -18.916
flat angles P-C4'-P energy: -14.866
tors. eta vs tors. theta energy: -16.979
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: 3
=====================================
Write number: 469
Temperature: 1.221429
Total energy: -270.261451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.261451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.503585 (E_RNA)
where:
Base-Base interactions energy: -182.731
where: short stacking energy: -65.505
Base-Backbone interact. energy: -0.449
local terms energy: -87.323179
where:
bonds (distance) C4'-P energy: -15.342
bonds (distance) P-C4' energy: -18.456
flat angles C4'-P-C4' energy: -21.549
flat angles P-C4'-P energy: -14.826
tors. eta vs tors. theta energy: -17.150
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: 8
=====================================
Write number: 469
Temperature: 1.285714
Total energy: -283.589072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.589072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.617468 (E_RNA)
where:
Base-Base interactions energy: -220.560
where: short stacking energy: -74.882
Base-Backbone interact. energy: -1.085
local terms energy: -61.972483
where:
bonds (distance) C4'-P energy: -11.469
bonds (distance) P-C4' energy: -13.180
flat angles C4'-P-C4' energy: -14.588
flat angles P-C4'-P energy: -3.497
tors. eta vs tors. theta energy: -19.238
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: 8, replica: 4
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -300.274725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.274725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.415825 (E_RNA)
where:
Base-Base interactions energy: -219.707
where: short stacking energy: -84.669
Base-Backbone interact. energy: 0.751
local terms energy: -81.460662
where:
bonds (distance) C4'-P energy: -14.174
bonds (distance) P-C4' energy: -17.021
flat angles C4'-P-C4' energy: -20.435
flat angles P-C4'-P energy: -8.224
tors. eta vs tors. theta energy: -21.607
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: 1, replica: 7
=====================================
Write number: 470
Temperature: 0.900000
Total energy: -343.468824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.468824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.550184 (E_RNA)
where:
Base-Base interactions energy: -244.007
where: short stacking energy: -98.516
Base-Backbone interact. energy: -0.207
local terms energy: -99.335969
where:
bonds (distance) C4'-P energy: -21.334
bonds (distance) P-C4' energy: -20.322
flat angles C4'-P-C4' energy: -17.495
flat angles P-C4'-P energy: -15.971
tors. eta vs tors. theta energy: -24.215
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: 2
=====================================
Write number: 470
Temperature: 0.964286
Total energy: -321.072298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.072298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.137797 (E_RNA)
where:
Base-Base interactions energy: -233.757
where: short stacking energy: -88.420
Base-Backbone interact. energy: -0.476
local terms energy: -86.905038
where:
bonds (distance) C4'-P energy: -18.048
bonds (distance) P-C4' energy: -15.492
flat angles C4'-P-C4' energy: -20.023
flat angles P-C4'-P energy: -10.904
tors. eta vs tors. theta energy: -22.438
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: 1
=====================================
Write number: 470
Temperature: 1.028571
Total energy: -317.035073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.035073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.207168 (E_RNA)
where:
Base-Base interactions energy: -231.310
where: short stacking energy: -95.058
Base-Backbone interact. energy: 0.130
local terms energy: -86.026929
where:
bonds (distance) C4'-P energy: -17.675
bonds (distance) P-C4' energy: -14.704
flat angles C4'-P-C4' energy: -19.676
flat angles P-C4'-P energy: -10.311
tors. eta vs tors. theta energy: -23.661
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: 6
=====================================
Write number: 470
Temperature: 1.092857
Total energy: -307.198486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.198486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.451318 (E_RNA)
where:
Base-Base interactions energy: -219.063
where: short stacking energy: -76.851
Base-Backbone interact. energy: -0.804
local terms energy: -87.584187
where:
bonds (distance) C4'-P energy: -18.576
bonds (distance) P-C4' energy: -19.796
flat angles C4'-P-C4' energy: -16.555
flat angles P-C4'-P energy: -15.136
tors. eta vs tors. theta energy: -17.522
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 470
Temperature: 1.157143
Total energy: -274.952371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.952371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.072035 (E_RNA)
where:
Base-Base interactions energy: -195.606
where: short stacking energy: -78.692
Base-Backbone interact. energy: -0.567
local terms energy: -78.898932
where:
bonds (distance) C4'-P energy: -15.809
bonds (distance) P-C4' energy: -20.139
flat angles C4'-P-C4' energy: -16.556
flat angles P-C4'-P energy: -11.481
tors. eta vs tors. theta energy: -14.913
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 470
Temperature: 1.221429
Total energy: -273.055865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.055865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.137957 (E_RNA)
where:
Base-Base interactions energy: -195.872
where: short stacking energy: -75.768
Base-Backbone interact. energy: -0.086
local terms energy: -77.179429
where:
bonds (distance) C4'-P energy: -13.846
bonds (distance) P-C4' energy: -18.414
flat angles C4'-P-C4' energy: -18.076
flat angles P-C4'-P energy: -10.779
tors. eta vs tors. theta energy: -16.066
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: 4
=====================================
Write number: 470
Temperature: 1.285714
Total energy: -306.944379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.944379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.953846 (E_RNA)
where:
Base-Base interactions energy: -212.615
where: short stacking energy: -78.681
Base-Backbone interact. energy: -0.776
local terms energy: -93.563061
where:
bonds (distance) C4'-P energy: -18.829
bonds (distance) P-C4' energy: -19.167
flat angles C4'-P-C4' energy: -18.532
flat angles P-C4'-P energy: -15.058
tors. eta vs tors. theta energy: -21.977
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 470
Temperature: 1.350000
Total energy: -271.989367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.989367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.039600 (E_RNA)
where:
Base-Base interactions energy: -194.458
where: short stacking energy: -67.056
Base-Backbone interact. energy: -0.241
local terms energy: -77.340426
where:
bonds (distance) C4'-P energy: -18.051
bonds (distance) P-C4' energy: -19.169
flat angles C4'-P-C4' energy: -19.007
flat angles P-C4'-P energy: -9.230
tors. eta vs tors. theta energy: -11.882
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: 7
=====================================
Write number: 471
Temperature: 0.900000
Total energy: -340.012404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.012404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.166157 (E_RNA)
where:
Base-Base interactions energy: -242.493
where: short stacking energy: -104.998
Base-Backbone interact. energy: 0.433
local terms energy: -98.106339
where:
bonds (distance) C4'-P energy: -17.696
bonds (distance) P-C4' energy: -20.786
flat angles C4'-P-C4' energy: -21.392
flat angles P-C4'-P energy: -11.589
tors. eta vs tors. theta energy: -26.643
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: 1
=====================================
Write number: 471
Temperature: 0.964286
Total energy: -325.736566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.736566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.043914 (E_RNA)
where:
Base-Base interactions energy: -228.249
where: short stacking energy: -92.347
Base-Backbone interact. energy: -0.175
local terms energy: -97.620243
where:
bonds (distance) C4'-P energy: -22.751
bonds (distance) P-C4' energy: -23.909
flat angles C4'-P-C4' energy: -15.356
flat angles P-C4'-P energy: -15.976
tors. eta vs tors. theta energy: -19.628
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 471
Temperature: 1.028571
Total energy: -322.863783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.863783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.905873 (E_RNA)
where:
Base-Base interactions energy: -229.832
where: short stacking energy: -88.607
Base-Backbone interact. energy: 0.005
local terms energy: -93.078711
where:
bonds (distance) C4'-P energy: -18.718
bonds (distance) P-C4' energy: -20.280
flat angles C4'-P-C4' energy: -16.362
flat angles P-C4'-P energy: -13.897
tors. eta vs tors. theta energy: -23.821
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: 471
Temperature: 1.092857
Total energy: -314.337526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.337526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.351568 (E_RNA)
where:
Base-Base interactions energy: -220.100
where: short stacking energy: -76.462
Base-Backbone interact. energy: 1.389
local terms energy: -95.640336
where:
bonds (distance) C4'-P energy: -19.538
bonds (distance) P-C4' energy: -21.989
flat angles C4'-P-C4' energy: -17.933
flat angles P-C4'-P energy: -16.221
tors. eta vs tors. theta energy: -19.960
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: 5
=====================================
Write number: 471
Temperature: 1.157143
Total energy: -276.584074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.584074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.608856 (E_RNA)
where:
Base-Base interactions energy: -200.089
where: short stacking energy: -68.821
Base-Backbone interact. energy: -0.925
local terms energy: -75.595048
where:
bonds (distance) C4'-P energy: -17.116
bonds (distance) P-C4' energy: -10.438
flat angles C4'-P-C4' energy: -17.392
flat angles P-C4'-P energy: -15.519
tors. eta vs tors. theta energy: -15.130
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: 4
=====================================
Write number: 471
Temperature: 1.221429
Total energy: -299.269321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.269321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.506974 (E_RNA)
where:
Base-Base interactions energy: -218.473
where: short stacking energy: -83.130
Base-Backbone interact. energy: -0.465
local terms energy: -80.568888
where:
bonds (distance) C4'-P energy: -12.450
bonds (distance) P-C4' energy: -18.824
flat angles C4'-P-C4' energy: -16.235
flat angles P-C4'-P energy: -12.944
tors. eta vs tors. theta energy: -20.116
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: 3
=====================================
Write number: 471
Temperature: 1.285714
Total energy: -261.429634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.429634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.513965 (E_RNA)
where:
Base-Base interactions energy: -202.669
where: short stacking energy: -77.504
Base-Backbone interact. energy: -0.976
local terms energy: -57.868943
where:
bonds (distance) C4'-P energy: -7.584
bonds (distance) P-C4' energy: -8.463
flat angles C4'-P-C4' energy: -14.352
flat angles P-C4'-P energy: -12.027
tors. eta vs tors. theta energy: -15.443
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: 8
=====================================
Write number: 471
Temperature: 1.350000
Total energy: -271.297949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.297949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.513502 (E_RNA)
where:
Base-Base interactions energy: -190.043
where: short stacking energy: -65.865
Base-Backbone interact. energy: -0.436
local terms energy: -81.034869
where:
bonds (distance) C4'-P energy: -16.512
bonds (distance) P-C4' energy: -16.354
flat angles C4'-P-C4' energy: -13.855
flat angles P-C4'-P energy: -13.111
tors. eta vs tors. theta energy: -21.204
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: 1
=====================================
Write number: 472
Temperature: 0.900000
Total energy: -330.615580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.615580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.696263 (E_RNA)
where:
Base-Base interactions energy: -239.774
where: short stacking energy: -94.138
Base-Backbone interact. energy: -0.222
local terms energy: -90.700146
where:
bonds (distance) C4'-P energy: -19.336
bonds (distance) P-C4' energy: -20.496
flat angles C4'-P-C4' energy: -21.719
flat angles P-C4'-P energy: -7.445
tors. eta vs tors. theta energy: -21.704
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: 7
=====================================
Write number: 472
Temperature: 0.964286
Total energy: -329.256004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.256004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.358599 (E_RNA)
where:
Base-Base interactions energy: -234.624
where: short stacking energy: -92.605
Base-Backbone interact. energy: -0.756
local terms energy: -93.978282
where:
bonds (distance) C4'-P energy: -20.315
bonds (distance) P-C4' energy: -16.377
flat angles C4'-P-C4' energy: -17.654
flat angles P-C4'-P energy: -16.401
tors. eta vs tors. theta energy: -23.231
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: 472
Temperature: 1.028571
Total energy: -312.697305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.697305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.880199 (E_RNA)
where:
Base-Base interactions energy: -231.245
where: short stacking energy: -88.749
Base-Backbone interact. energy: 0.392
local terms energy: -82.027238
where:
bonds (distance) C4'-P energy: -15.464
bonds (distance) P-C4' energy: -14.225
flat angles C4'-P-C4' energy: -18.646
flat angles P-C4'-P energy: -14.618
tors. eta vs tors. theta energy: -19.074
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: 2
=====================================
Write number: 472
Temperature: 1.092857
Total energy: -313.156963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.156963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.277290 (E_RNA)
where:
Base-Base interactions energy: -223.311
where: short stacking energy: -85.350
Base-Backbone interact. energy: 0.047
local terms energy: -90.012675
where:
bonds (distance) C4'-P energy: -10.971
bonds (distance) P-C4' energy: -19.417
flat angles C4'-P-C4' energy: -21.983
flat angles P-C4'-P energy: -16.579
tors. eta vs tors. theta energy: -21.063
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: 4
=====================================
Write number: 472
Temperature: 1.157143
Total energy: -300.301657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.301657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.358275 (E_RNA)
where:
Base-Base interactions energy: -223.086
where: short stacking energy: -82.839
Base-Backbone interact. energy: -1.040
local terms energy: -76.232554
where:
bonds (distance) C4'-P energy: -9.561
bonds (distance) P-C4' energy: -13.295
flat angles C4'-P-C4' energy: -19.391
flat angles P-C4'-P energy: -14.460
tors. eta vs tors. theta energy: -19.525
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 472
Temperature: 1.221429
Total energy: -264.375920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.375920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.799928 (E_RNA)
where:
Base-Base interactions energy: -181.176
where: short stacking energy: -72.871
Base-Backbone interact. energy: -1.045
local terms energy: -82.579087
where:
bonds (distance) C4'-P energy: -19.464
bonds (distance) P-C4' energy: -20.018
flat angles C4'-P-C4' energy: -16.340
flat angles P-C4'-P energy: -8.487
tors. eta vs tors. theta energy: -18.270
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 472
Temperature: 1.285714
Total energy: -266.245167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.245167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.341279 (E_RNA)
where:
Base-Base interactions energy: -193.625
where: short stacking energy: -76.538
Base-Backbone interact. energy: -0.807
local terms energy: -71.909204
where:
bonds (distance) C4'-P energy: -13.211
bonds (distance) P-C4' energy: -8.262
flat angles C4'-P-C4' energy: -18.201
flat angles P-C4'-P energy: -13.138
tors. eta vs tors. theta energy: -19.097
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 472
Temperature: 1.350000
Total energy: -271.767731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.767731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.110181 (E_RNA)
where:
Base-Base interactions energy: -205.754
where: short stacking energy: -80.694
Base-Backbone interact. energy: -0.314
local terms energy: -66.042077
where:
bonds (distance) C4'-P energy: -11.573
bonds (distance) P-C4' energy: -12.992
flat angles C4'-P-C4' energy: -15.492
flat angles P-C4'-P energy: -6.643
tors. eta vs tors. theta energy: -19.343
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: 1, replica: 1
=====================================
Write number: 473
Temperature: 0.900000
Total energy: -331.244716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.244716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.400795 (E_RNA)
where:
Base-Base interactions energy: -238.643
where: short stacking energy: -94.422
Base-Backbone interact. energy: -0.235
local terms energy: -92.523116
where:
bonds (distance) C4'-P energy: -19.828
bonds (distance) P-C4' energy: -22.013
flat angles C4'-P-C4' energy: -19.168
flat angles P-C4'-P energy: -11.124
tors. eta vs tors. theta energy: -20.389
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 473
Temperature: 0.964286
Total energy: -326.039164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.039164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.150934 (E_RNA)
where:
Base-Base interactions energy: -235.230
where: short stacking energy: -89.168
Base-Backbone interact. energy: 0.256
local terms energy: -91.176784
where:
bonds (distance) C4'-P energy: -16.756
bonds (distance) P-C4' energy: -19.701
flat angles C4'-P-C4' energy: -20.260
flat angles P-C4'-P energy: -12.590
tors. eta vs tors. theta energy: -21.871
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: 7
=====================================
Write number: 473
Temperature: 1.028571
Total energy: -327.621898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.621898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.784149 (E_RNA)
where:
Base-Base interactions energy: -225.740
where: short stacking energy: -87.032
Base-Backbone interact. energy: -0.697
local terms energy: -101.347655
where:
bonds (distance) C4'-P energy: -18.858
bonds (distance) P-C4' energy: -20.918
flat angles C4'-P-C4' energy: -21.075
flat angles P-C4'-P energy: -13.799
tors. eta vs tors. theta energy: -26.698
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: 473
Temperature: 1.092857
Total energy: -319.110835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.110835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.394601 (E_RNA)
where:
Base-Base interactions energy: -229.349
where: short stacking energy: -96.390
Base-Backbone interact. energy: -0.278
local terms energy: -89.767380
where:
bonds (distance) C4'-P energy: -15.765
bonds (distance) P-C4' energy: -20.055
flat angles C4'-P-C4' energy: -21.164
flat angles P-C4'-P energy: -6.581
tors. eta vs tors. theta energy: -26.203
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 473
Temperature: 1.157143
Total energy: -303.432711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.432711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.571334 (E_RNA)
where:
Base-Base interactions energy: -208.709
where: short stacking energy: -80.148
Base-Backbone interact. energy: -0.512
local terms energy: -94.350225
where:
bonds (distance) C4'-P energy: -20.416
bonds (distance) P-C4' energy: -23.420
flat angles C4'-P-C4' energy: -19.431
flat angles P-C4'-P energy: -11.321
tors. eta vs tors. theta energy: -19.763
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: 3
=====================================
Write number: 473
Temperature: 1.221429
Total energy: -280.631779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.631779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.951707 (E_RNA)
where:
Base-Base interactions energy: -199.981
where: short stacking energy: -78.740
Base-Backbone interact. energy: -0.791
local terms energy: -80.179696
where:
bonds (distance) C4'-P energy: -16.780
bonds (distance) P-C4' energy: -18.384
flat angles C4'-P-C4' energy: -15.190
flat angles P-C4'-P energy: -9.857
tors. eta vs tors. theta energy: -19.969
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: 7, replica: 5
=====================================
Write number: 473
Temperature: 1.285714
Total energy: -271.928945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.928945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.078246 (E_RNA)
where:
Base-Base interactions energy: -198.358
where: short stacking energy: -78.243
Base-Backbone interact. energy: 0.389
local terms energy: -74.109116
where:
bonds (distance) C4'-P energy: -17.352
bonds (distance) P-C4' energy: -18.998
flat angles C4'-P-C4' energy: -13.656
flat angles P-C4'-P energy: -10.314
tors. eta vs tors. theta energy: -13.788
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: 8, replica: 8
=====================================
Write number: 473
Temperature: 1.350000
Total energy: -276.919042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.919042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.955709 (E_RNA)
where:
Base-Base interactions energy: -200.404
where: short stacking energy: -73.966
Base-Backbone interact. energy: -0.244
local terms energy: -76.307711
where:
bonds (distance) C4'-P energy: -14.420
bonds (distance) P-C4' energy: -10.229
flat angles C4'-P-C4' energy: -18.572
flat angles P-C4'-P energy: -11.336
tors. eta vs tors. theta energy: -21.750
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: 1, replica: 1
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -337.015212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.015212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.487572 (E_RNA)
where:
Base-Base interactions energy: -240.730
where: short stacking energy: -92.848
Base-Backbone interact. energy: -0.157
local terms energy: -96.600502
where:
bonds (distance) C4'-P energy: -18.131
bonds (distance) P-C4' energy: -19.913
flat angles C4'-P-C4' energy: -22.115
flat angles P-C4'-P energy: -13.430
tors. eta vs tors. theta energy: -23.012
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 474
Temperature: 0.964286
Total energy: -335.245999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.245999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.300005 (E_RNA)
where:
Base-Base interactions energy: -246.427
where: short stacking energy: -90.277
Base-Backbone interact. energy: 2.689
local terms energy: -91.562546
where:
bonds (distance) C4'-P energy: -14.561
bonds (distance) P-C4' energy: -21.045
flat angles C4'-P-C4' energy: -20.216
flat angles P-C4'-P energy: -13.013
tors. eta vs tors. theta energy: -22.729
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: 7
=====================================
Write number: 474
Temperature: 1.028571
Total energy: -320.566606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.566606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.613771 (E_RNA)
where:
Base-Base interactions energy: -230.321
where: short stacking energy: -89.431
Base-Backbone interact. energy: -0.793
local terms energy: -89.499606
where:
bonds (distance) C4'-P energy: -17.643
bonds (distance) P-C4' energy: -17.503
flat angles C4'-P-C4' energy: -21.225
flat angles P-C4'-P energy: -12.575
tors. eta vs tors. theta energy: -20.554
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: 2
=====================================
Write number: 474
Temperature: 1.092857
Total energy: -304.980599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.980599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.147618 (E_RNA)
where:
Base-Base interactions energy: -217.972
where: short stacking energy: -87.959
Base-Backbone interact. energy: -0.705
local terms energy: -86.469810
where:
bonds (distance) C4'-P energy: -17.927
bonds (distance) P-C4' energy: -21.700
flat angles C4'-P-C4' energy: -12.384
flat angles P-C4'-P energy: -11.590
tors. eta vs tors. theta energy: -22.869
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: 4
=====================================
Write number: 474
Temperature: 1.157143
Total energy: -287.208015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.208015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.326737 (E_RNA)
where:
Base-Base interactions energy: -207.498
where: short stacking energy: -71.769
Base-Backbone interact. energy: -0.492
local terms energy: -79.336549
where:
bonds (distance) C4'-P energy: -13.635
bonds (distance) P-C4' energy: -11.794
flat angles C4'-P-C4' energy: -19.717
flat angles P-C4'-P energy: -16.877
tors. eta vs tors. theta energy: -17.314
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 474
Temperature: 1.221429
Total energy: -285.948549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.948549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.160215 (E_RNA)
where:
Base-Base interactions energy: -201.299
where: short stacking energy: -83.015
Base-Backbone interact. energy: -0.664
local terms energy: -84.196748
where:
bonds (distance) C4'-P energy: -16.416
bonds (distance) P-C4' energy: -19.906
flat angles C4'-P-C4' energy: -18.144
flat angles P-C4'-P energy: -12.718
tors. eta vs tors. theta energy: -17.013
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: 8
=====================================
Write number: 474
Temperature: 1.285714
Total energy: -280.096743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.096743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.295048 (E_RNA)
where:
Base-Base interactions energy: -194.111
where: short stacking energy: -69.752
Base-Backbone interact. energy: 0.240
local terms energy: -86.423984
where:
bonds (distance) C4'-P energy: -20.163
bonds (distance) P-C4' energy: -17.418
flat angles C4'-P-C4' energy: -14.410
flat angles P-C4'-P energy: -15.741
tors. eta vs tors. theta energy: -18.691
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: 5
=====================================
Write number: 474
Temperature: 1.350000
Total energy: -249.830673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.830673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.830673 (E_RNA)
where:
Base-Base interactions energy: -168.161
where: short stacking energy: -51.751
Base-Backbone interact. energy: -0.228
local terms energy: -81.441047
where:
bonds (distance) C4'-P energy: -17.803
bonds (distance) P-C4' energy: -23.194
flat angles C4'-P-C4' energy: -17.315
flat angles P-C4'-P energy: -10.032
tors. eta vs tors. theta energy: -13.098
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: 1
=====================================
Write number: 475
Temperature: 0.900000
Total energy: -339.287858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.287858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.348738 (E_RNA)
where:
Base-Base interactions energy: -242.739
where: short stacking energy: -88.878
Base-Backbone interact. energy: -0.820
local terms energy: -95.789611
where:
bonds (distance) C4'-P energy: -19.810
bonds (distance) P-C4' energy: -18.770
flat angles C4'-P-C4' energy: -18.265
flat angles P-C4'-P energy: -14.422
tors. eta vs tors. theta energy: -24.522
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: 475
Temperature: 0.964286
Total energy: -340.068112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.068112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.111194 (E_RNA)
where:
Base-Base interactions energy: -253.452
where: short stacking energy: -99.934
Base-Backbone interact. energy: 5.398
local terms energy: -92.056880
where:
bonds (distance) C4'-P energy: -20.183
bonds (distance) P-C4' energy: -18.989
flat angles C4'-P-C4' energy: -19.454
flat angles P-C4'-P energy: -11.290
tors. eta vs tors. theta energy: -22.141
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: 7
=====================================
Write number: 475
Temperature: 1.028571
Total energy: -312.999798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.999798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.091954 (E_RNA)
where:
Base-Base interactions energy: -226.717
where: short stacking energy: -90.356
Base-Backbone interact. energy: -2.999
local terms energy: -83.375926
where:
bonds (distance) C4'-P energy: -18.767
bonds (distance) P-C4' energy: -13.105
flat angles C4'-P-C4' energy: -17.074
flat angles P-C4'-P energy: -12.890
tors. eta vs tors. theta energy: -21.539
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 475
Temperature: 1.092857
Total energy: -312.177643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.177643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.344275 (E_RNA)
where:
Base-Base interactions energy: -231.863
where: short stacking energy: -94.857
Base-Backbone interact. energy: -1.044
local terms energy: -79.437013
where:
bonds (distance) C4'-P energy: -8.960
bonds (distance) P-C4' energy: -18.636
flat angles C4'-P-C4' energy: -19.224
flat angles P-C4'-P energy: -9.611
tors. eta vs tors. theta energy: -23.006
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: 4
=====================================
Write number: 475
Temperature: 1.157143
Total energy: -293.304555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.304555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.402959 (E_RNA)
where:
Base-Base interactions energy: -212.426
where: short stacking energy: -72.377
Base-Backbone interact. energy: 1.871
local terms energy: -82.847666
where:
bonds (distance) C4'-P energy: -17.153
bonds (distance) P-C4' energy: -13.895
flat angles C4'-P-C4' energy: -18.950
flat angles P-C4'-P energy: -14.488
tors. eta vs tors. theta energy: -18.363
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: 8
=====================================
Write number: 475
Temperature: 1.221429
Total energy: -298.101348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.101348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.495980 (E_RNA)
where:
Base-Base interactions energy: -219.237
where: short stacking energy: -89.800
Base-Backbone interact. energy: -0.547
local terms energy: -78.712352
where:
bonds (distance) C4'-P energy: -16.213
bonds (distance) P-C4' energy: -14.416
flat angles C4'-P-C4' energy: -17.927
flat angles P-C4'-P energy: -6.607
tors. eta vs tors. theta energy: -23.548
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: 3
=====================================
Write number: 475
Temperature: 1.285714
Total energy: -282.020134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.020134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.179681 (E_RNA)
where:
Base-Base interactions energy: -205.506
where: short stacking energy: -80.752
Base-Backbone interact. energy: 2.849
local terms energy: -79.523174
where:
bonds (distance) C4'-P energy: -11.414
bonds (distance) P-C4' energy: -20.049
flat angles C4'-P-C4' energy: -18.913
flat angles P-C4'-P energy: -12.464
tors. eta vs tors. theta energy: -16.683
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: 8, replica: 5
=====================================
Write number: 475
Temperature: 1.350000
Total energy: -268.269829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.269829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.281525 (E_RNA)
where:
Base-Base interactions energy: -194.541
where: short stacking energy: -72.996
Base-Backbone interact. energy: -0.178
local terms energy: -73.562766
where:
bonds (distance) C4'-P energy: -15.783
bonds (distance) P-C4' energy: -17.474
flat angles C4'-P-C4' energy: -18.131
flat angles P-C4'-P energy: -7.659
tors. eta vs tors. theta energy: -14.515
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: 1, replica: 6
=====================================
Write number: 476
Temperature: 0.900000
Total energy: -349.086127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.086127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.115922 (E_RNA)
where:
Base-Base interactions energy: -250.549
where: short stacking energy: -99.985
Base-Backbone interact. energy: 1.371
local terms energy: -99.938281
where:
bonds (distance) C4'-P energy: -19.102
bonds (distance) P-C4' energy: -22.292
flat angles C4'-P-C4' energy: -21.393
flat angles P-C4'-P energy: -14.128
tors. eta vs tors. theta energy: -23.023
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: 476
Temperature: 0.964286
Total energy: -320.534847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.534847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.572940 (E_RNA)
where:
Base-Base interactions energy: -228.735
where: short stacking energy: -87.406
Base-Backbone interact. energy: -0.611
local terms energy: -91.227141
where:
bonds (distance) C4'-P energy: -18.831
bonds (distance) P-C4' energy: -22.320
flat angles C4'-P-C4' energy: -22.648
flat angles P-C4'-P energy: -8.590
tors. eta vs tors. theta energy: -18.838
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: 7
=====================================
Write number: 476
Temperature: 1.028571
Total energy: -314.633456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.633456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.714347 (E_RNA)
where:
Base-Base interactions energy: -225.896
where: short stacking energy: -82.344
Base-Backbone interact. energy: -0.943
local terms energy: -87.874968
where:
bonds (distance) C4'-P energy: -19.523
bonds (distance) P-C4' energy: -17.128
flat angles C4'-P-C4' energy: -20.436
flat angles P-C4'-P energy: -11.791
tors. eta vs tors. theta energy: -18.998
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 476
Temperature: 1.092857
Total energy: -311.378626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.378626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.606778 (E_RNA)
where:
Base-Base interactions energy: -226.487
where: short stacking energy: -97.136
Base-Backbone interact. energy: 2.430
local terms energy: -87.550120
where:
bonds (distance) C4'-P energy: -9.963
bonds (distance) P-C4' energy: -20.324
flat angles C4'-P-C4' energy: -19.014
flat angles P-C4'-P energy: -13.880
tors. eta vs tors. theta energy: -24.370
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: 5, replica: 8
=====================================
Write number: 476
Temperature: 1.157143
Total energy: -319.385993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.385993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.542175 (E_RNA)
where:
Base-Base interactions energy: -231.211
where: short stacking energy: -93.527
Base-Backbone interact. energy: -0.449
local terms energy: -87.881409
where:
bonds (distance) C4'-P energy: -13.610
bonds (distance) P-C4' energy: -18.005
flat angles C4'-P-C4' energy: -19.517
flat angles P-C4'-P energy: -13.932
tors. eta vs tors. theta energy: -22.818
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: 4
=====================================
Write number: 476
Temperature: 1.221429
Total energy: -288.598423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.598423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.653539 (E_RNA)
where:
Base-Base interactions energy: -214.316
where: short stacking energy: -71.626
Base-Backbone interact. energy: -0.825
local terms energy: -73.512518
where:
bonds (distance) C4'-P energy: -7.104
bonds (distance) P-C4' energy: -21.698
flat angles C4'-P-C4' energy: -13.193
flat angles P-C4'-P energy: -12.985
tors. eta vs tors. theta energy: -18.532
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: 5
=====================================
Write number: 476
Temperature: 1.285714
Total energy: -278.755491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.755491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.013642 (E_RNA)
where:
Base-Base interactions energy: -196.214
where: short stacking energy: -75.216
Base-Backbone interact. energy: -0.427
local terms energy: -82.373170
where:
bonds (distance) C4'-P energy: -17.396
bonds (distance) P-C4' energy: -16.330
flat angles C4'-P-C4' energy: -17.925
flat angles P-C4'-P energy: -12.227
tors. eta vs tors. theta energy: -18.495
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: 8, replica: 3
=====================================
Write number: 476
Temperature: 1.350000
Total energy: -268.006304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.006304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.095447 (E_RNA)
where:
Base-Base interactions energy: -191.984
where: short stacking energy: -69.334
Base-Backbone interact. energy: -0.578
local terms energy: -75.532950
where:
bonds (distance) C4'-P energy: -11.220
bonds (distance) P-C4' energy: -11.551
flat angles C4'-P-C4' energy: -19.689
flat angles P-C4'-P energy: -15.055
tors. eta vs tors. theta energy: -18.018
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 477
Temperature: 0.900000
Total energy: -342.564180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.564180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.690448 (E_RNA)
where:
Base-Base interactions energy: -242.017
where: short stacking energy: -98.574
Base-Backbone interact. energy: 0.404
local terms energy: -101.078136
where:
bonds (distance) C4'-P energy: -18.200
bonds (distance) P-C4' energy: -20.940
flat angles C4'-P-C4' energy: -21.431
flat angles P-C4'-P energy: -15.639
tors. eta vs tors. theta energy: -24.869
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: 7
=====================================
Write number: 477
Temperature: 0.964286
Total energy: -318.581023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.581023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.581023 (E_RNA)
where:
Base-Base interactions energy: -223.907
where: short stacking energy: -83.134
Base-Backbone interact. energy: -0.953
local terms energy: -93.720242
where:
bonds (distance) C4'-P energy: -17.794
bonds (distance) P-C4' energy: -21.642
flat angles C4'-P-C4' energy: -19.394
flat angles P-C4'-P energy: -14.799
tors. eta vs tors. theta energy: -20.091
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: 477
Temperature: 1.028571
Total energy: -316.658934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.658934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.837104 (E_RNA)
where:
Base-Base interactions energy: -232.537
where: short stacking energy: -91.772
Base-Backbone interact. energy: -0.324
local terms energy: -83.976347
where:
bonds (distance) C4'-P energy: -15.749
bonds (distance) P-C4' energy: -20.516
flat angles C4'-P-C4' energy: -18.576
flat angles P-C4'-P energy: -5.702
tors. eta vs tors. theta energy: -23.433
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: 8
=====================================
Write number: 477
Temperature: 1.092857
Total energy: -329.330153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.330153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.365823 (E_RNA)
where:
Base-Base interactions energy: -238.297
where: short stacking energy: -92.159
Base-Backbone interact. energy: -0.361
local terms energy: -90.708369
where:
bonds (distance) C4'-P energy: -16.676
bonds (distance) P-C4' energy: -18.101
flat angles C4'-P-C4' energy: -17.750
flat angles P-C4'-P energy: -14.325
tors. eta vs tors. theta energy: -23.856
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: 2
=====================================
Write number: 477
Temperature: 1.157143
Total energy: -299.050431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.050431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.515322 (E_RNA)
where:
Base-Base interactions energy: -210.213
where: short stacking energy: -78.932
Base-Backbone interact. energy: 0.413
local terms energy: -89.716076
where:
bonds (distance) C4'-P energy: -19.483
bonds (distance) P-C4' energy: -15.344
flat angles C4'-P-C4' energy: -17.863
flat angles P-C4'-P energy: -14.845
tors. eta vs tors. theta energy: -22.181
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: 5
=====================================
Write number: 477
Temperature: 1.221429
Total energy: -294.332270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.332270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.391829 (E_RNA)
where:
Base-Base interactions energy: -216.590
where: short stacking energy: -80.435
Base-Backbone interact. energy: -0.166
local terms energy: -77.635665
where:
bonds (distance) C4'-P energy: -13.873
bonds (distance) P-C4' energy: -17.426
flat angles C4'-P-C4' energy: -12.006
flat angles P-C4'-P energy: -16.767
tors. eta vs tors. theta energy: -17.564
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: 4
=====================================
Write number: 477
Temperature: 1.285714
Total energy: -306.115093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.115093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.132086 (E_RNA)
where:
Base-Base interactions energy: -218.364
where: short stacking energy: -83.604
Base-Backbone interact. energy: -0.280
local terms energy: -87.488446
where:
bonds (distance) C4'-P energy: -14.329
bonds (distance) P-C4' energy: -19.290
flat angles C4'-P-C4' energy: -20.438
flat angles P-C4'-P energy: -12.374
tors. eta vs tors. theta energy: -21.057
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: 8, replica: 3
=====================================
Write number: 477
Temperature: 1.350000
Total energy: -278.411008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.411008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.592399 (E_RNA)
where:
Base-Base interactions energy: -205.584
where: short stacking energy: -76.606
Base-Backbone interact. energy: -0.501
local terms energy: -72.507286
where:
bonds (distance) C4'-P energy: -12.025
bonds (distance) P-C4' energy: -20.275
flat angles C4'-P-C4' energy: -12.473
flat angles P-C4'-P energy: -9.033
tors. eta vs tors. theta energy: -18.702
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: 1, replica: 6
=====================================
Write number: 478
Temperature: 0.900000
Total energy: -340.697958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.697958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.697958 (E_RNA)
where:
Base-Base interactions energy: -246.481
where: short stacking energy: -97.034
Base-Backbone interact. energy: -0.398
local terms energy: -93.818696
where:
bonds (distance) C4'-P energy: -20.502
bonds (distance) P-C4' energy: -20.222
flat angles C4'-P-C4' energy: -14.864
flat angles P-C4'-P energy: -13.361
tors. eta vs tors. theta energy: -24.871
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: 7
=====================================
Write number: 478
Temperature: 0.964286
Total energy: -324.907155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.907155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.922786 (E_RNA)
where:
Base-Base interactions energy: -225.829
where: short stacking energy: -76.357
Base-Backbone interact. energy: -0.535
local terms energy: -98.558188
where:
bonds (distance) C4'-P energy: -18.344
bonds (distance) P-C4' energy: -21.532
flat angles C4'-P-C4' energy: -23.182
flat angles P-C4'-P energy: -13.793
tors. eta vs tors. theta energy: -21.707
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: 8
=====================================
Write number: 478
Temperature: 1.028571
Total energy: -330.459106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.459106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.523583 (E_RNA)
where:
Base-Base interactions energy: -240.276
where: short stacking energy: -90.798
Base-Backbone interact. energy: -0.281
local terms energy: -89.966319
where:
bonds (distance) C4'-P energy: -13.899
bonds (distance) P-C4' energy: -21.023
flat angles C4'-P-C4' energy: -19.166
flat angles P-C4'-P energy: -13.826
tors. eta vs tors. theta energy: -22.052
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: 478
Temperature: 1.092857
Total energy: -303.235710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.235710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.817643 (E_RNA)
where:
Base-Base interactions energy: -216.070
where: short stacking energy: -88.631
Base-Backbone interact. energy: -0.197
local terms energy: -87.550754
where:
bonds (distance) C4'-P energy: -16.656
bonds (distance) P-C4' energy: -17.463
flat angles C4'-P-C4' energy: -20.580
flat angles P-C4'-P energy: -11.354
tors. eta vs tors. theta energy: -21.498
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 478
Temperature: 1.157143
Total energy: -295.434638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.434638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.666317 (E_RNA)
where:
Base-Base interactions energy: -206.715
where: short stacking energy: -71.401
Base-Backbone interact. energy: -0.576
local terms energy: -88.375127
where:
bonds (distance) C4'-P energy: -18.705
bonds (distance) P-C4' energy: -20.421
flat angles C4'-P-C4' energy: -16.492
flat angles P-C4'-P energy: -16.902
tors. eta vs tors. theta energy: -15.854
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: 2
=====================================
Write number: 478
Temperature: 1.221429
Total energy: -275.902615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.902615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.911089 (E_RNA)
where:
Base-Base interactions energy: -192.162
where: short stacking energy: -73.195
Base-Backbone interact. energy: -0.707
local terms energy: -83.042268
where:
bonds (distance) C4'-P energy: -15.311
bonds (distance) P-C4' energy: -23.298
flat angles C4'-P-C4' energy: -15.283
flat angles P-C4'-P energy: -13.029
tors. eta vs tors. theta energy: -16.122
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: 478
Temperature: 1.285714
Total energy: -290.608130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.608130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.610529 (E_RNA)
where:
Base-Base interactions energy: -200.229
where: short stacking energy: -77.448
Base-Backbone interact. energy: -0.338
local terms energy: -90.043425
where:
bonds (distance) C4'-P energy: -20.269
bonds (distance) P-C4' energy: -19.123
flat angles C4'-P-C4' energy: -17.930
flat angles P-C4'-P energy: -14.466
tors. eta vs tors. theta energy: -18.255
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: 8, replica: 4
=====================================
Write number: 478
Temperature: 1.350000
Total energy: -267.172189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.172189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.328333 (E_RNA)
where:
Base-Base interactions energy: -182.044
where: short stacking energy: -70.789
Base-Backbone interact. energy: -0.223
local terms energy: -85.061217
where:
bonds (distance) C4'-P energy: -15.443
bonds (distance) P-C4' energy: -19.935
flat angles C4'-P-C4' energy: -21.058
flat angles P-C4'-P energy: -12.342
tors. eta vs tors. theta energy: -16.283
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: 6
=====================================
Write number: 479
Temperature: 0.900000
Total energy: -348.600496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.600496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.657773 (E_RNA)
where:
Base-Base interactions energy: -250.123
where: short stacking energy: -102.875
Base-Backbone interact. energy: 0.051
local terms energy: -98.585126
where:
bonds (distance) C4'-P energy: -18.690
bonds (distance) P-C4' energy: -18.244
flat angles C4'-P-C4' energy: -20.196
flat angles P-C4'-P energy: -15.843
tors. eta vs tors. theta energy: -25.611
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: 7
=====================================
Write number: 479
Temperature: 0.964286
Total energy: -329.933282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.933282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.046288 (E_RNA)
where:
Base-Base interactions energy: -233.627
where: short stacking energy: -90.182
Base-Backbone interact. energy: -0.007
local terms energy: -96.411566
where:
bonds (distance) C4'-P energy: -15.438
bonds (distance) P-C4' energy: -20.650
flat angles C4'-P-C4' energy: -21.771
flat angles P-C4'-P energy: -14.819
tors. eta vs tors. theta energy: -23.734
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: 479
Temperature: 1.028571
Total energy: -325.978952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.978952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.993866 (E_RNA)
where:
Base-Base interactions energy: -232.041
where: short stacking energy: -90.797
Base-Backbone interact. energy: -0.743
local terms energy: -93.209765
where:
bonds (distance) C4'-P energy: -13.278
bonds (distance) P-C4' energy: -21.130
flat angles C4'-P-C4' energy: -20.430
flat angles P-C4'-P energy: -14.419
tors. eta vs tors. theta energy: -23.953
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 479
Temperature: 1.092857
Total energy: -314.130458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.130458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.841011 (E_RNA)
where:
Base-Base interactions energy: -236.113
where: short stacking energy: -96.100
Base-Backbone interact. energy: -0.982
local terms energy: -77.745772
where:
bonds (distance) C4'-P energy: -11.535
bonds (distance) P-C4' energy: -19.854
flat angles C4'-P-C4' energy: -18.397
flat angles P-C4'-P energy: -8.352
tors. eta vs tors. theta energy: -19.608
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 479
Temperature: 1.157143
Total energy: -295.000056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.000056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.069878 (E_RNA)
where:
Base-Base interactions energy: -213.066
where: short stacking energy: -72.385
Base-Backbone interact. energy: -0.047
local terms energy: -81.956443
where:
bonds (distance) C4'-P energy: -9.353
bonds (distance) P-C4' energy: -20.461
flat angles C4'-P-C4' energy: -21.004
flat angles P-C4'-P energy: -14.586
tors. eta vs tors. theta energy: -16.552
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: 6, replica: 3
=====================================
Write number: 479
Temperature: 1.221429
Total energy: -285.858153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.858153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.875508 (E_RNA)
where:
Base-Base interactions energy: -206.104
where: short stacking energy: -77.353
Base-Backbone interact. energy: -0.369
local terms energy: -79.402504
where:
bonds (distance) C4'-P energy: -15.601
bonds (distance) P-C4' energy: -14.504
flat angles C4'-P-C4' energy: -16.953
flat angles P-C4'-P energy: -12.246
tors. eta vs tors. theta energy: -20.099
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: 2
=====================================
Write number: 479
Temperature: 1.285714
Total energy: -300.195628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.195628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.304605 (E_RNA)
where:
Base-Base interactions energy: -217.429
where: short stacking energy: -82.952
Base-Backbone interact. energy: -0.569
local terms energy: -82.306503
where:
bonds (distance) C4'-P energy: -15.530
bonds (distance) P-C4' energy: -18.290
flat angles C4'-P-C4' energy: -18.453
flat angles P-C4'-P energy: -6.744
tors. eta vs tors. theta energy: -23.289
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: 4
=====================================
Write number: 479
Temperature: 1.350000
Total energy: -261.872824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.872824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.460927 (E_RNA)
where:
Base-Base interactions energy: -185.250
where: short stacking energy: -65.664
Base-Backbone interact. energy: -0.669
local terms energy: -76.541895
where:
bonds (distance) C4'-P energy: -11.843
bonds (distance) P-C4' energy: -18.166
flat angles C4'-P-C4' energy: -16.841
flat angles P-C4'-P energy: -13.310
tors. eta vs tors. theta energy: -16.381
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 480
Temperature: 0.900000
Total energy: -339.772943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.772943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.797215 (E_RNA)
where:
Base-Base interactions energy: -248.383
where: short stacking energy: -102.518
Base-Backbone interact. energy: -0.161
local terms energy: -91.254062
where:
bonds (distance) C4'-P energy: -16.087
bonds (distance) P-C4' energy: -16.965
flat angles C4'-P-C4' energy: -20.467
flat angles P-C4'-P energy: -13.450
tors. eta vs tors. theta energy: -24.285
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 480
Temperature: 0.964286
Total energy: -341.317680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.317680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.338454 (E_RNA)
where:
Base-Base interactions energy: -248.375
where: short stacking energy: -93.345
Base-Backbone interact. energy: -0.771
local terms energy: -92.192722
where:
bonds (distance) C4'-P energy: -16.408
bonds (distance) P-C4' energy: -19.912
flat angles C4'-P-C4' energy: -19.740
flat angles P-C4'-P energy: -11.965
tors. eta vs tors. theta energy: -24.168
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: 1
=====================================
Write number: 480
Temperature: 1.028571
Total energy: -315.914605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.914605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.033046 (E_RNA)
where:
Base-Base interactions energy: -226.551
where: short stacking energy: -84.930
Base-Backbone interact. energy: -0.541
local terms energy: -88.941484
where:
bonds (distance) C4'-P energy: -17.728
bonds (distance) P-C4' energy: -20.121
flat angles C4'-P-C4' energy: -14.240
flat angles P-C4'-P energy: -13.216
tors. eta vs tors. theta energy: -23.636
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 480
Temperature: 1.092857
Total energy: -316.987838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.987838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.172424 (E_RNA)
where:
Base-Base interactions energy: -228.895
where: short stacking energy: -95.639
Base-Backbone interact. energy: 0.498
local terms energy: -88.775745
where:
bonds (distance) C4'-P energy: -13.965
bonds (distance) P-C4' energy: -16.984
flat angles C4'-P-C4' energy: -18.794
flat angles P-C4'-P energy: -13.794
tors. eta vs tors. theta energy: -25.239
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: 3
=====================================
Write number: 480
Temperature: 1.157143
Total energy: -292.562250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.562250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.754136 (E_RNA)
where:
Base-Base interactions energy: -205.441
where: short stacking energy: -83.884
Base-Backbone interact. energy: 0.937
local terms energy: -88.249285
where:
bonds (distance) C4'-P energy: -19.276
bonds (distance) P-C4' energy: -12.736
flat angles C4'-P-C4' energy: -18.258
flat angles P-C4'-P energy: -17.132
tors. eta vs tors. theta energy: -20.847
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: 5
=====================================
Write number: 480
Temperature: 1.221429
Total energy: -294.753263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.753263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.812585 (E_RNA)
where:
Base-Base interactions energy: -221.300
where: short stacking energy: -81.445
Base-Backbone interact. energy: -0.919
local terms energy: -72.593621
where:
bonds (distance) C4'-P energy: -13.846
bonds (distance) P-C4' energy: -13.981
flat angles C4'-P-C4' energy: -16.354
flat angles P-C4'-P energy: -9.582
tors. eta vs tors. theta energy: -18.831
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 480
Temperature: 1.285714
Total energy: -301.745291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.745291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.995553 (E_RNA)
where:
Base-Base interactions energy: -212.831
where: short stacking energy: -77.741
Base-Backbone interact. energy: -1.141
local terms energy: -88.023613
where:
bonds (distance) C4'-P energy: -15.763
bonds (distance) P-C4' energy: -20.048
flat angles C4'-P-C4' energy: -20.372
flat angles P-C4'-P energy: -11.761
tors. eta vs tors. theta energy: -20.080
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 480
Temperature: 1.350000
Total energy: -258.786775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.786775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.248735 (E_RNA)
where:
Base-Base interactions energy: -185.834
where: short stacking energy: -51.229
Base-Backbone interact. energy: 1.753
local terms energy: -75.167234
where:
bonds (distance) C4'-P energy: -14.962
bonds (distance) P-C4' energy: -15.460
flat angles C4'-P-C4' energy: -16.152
flat angles P-C4'-P energy: -17.419
tors. eta vs tors. theta energy: -11.174
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: 1, replica: 6
=====================================
Write number: 481
Temperature: 0.900000
Total energy: -348.583003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.583003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.624700 (E_RNA)
where:
Base-Base interactions energy: -257.150
where: short stacking energy: -95.951
Base-Backbone interact. energy: 0.680
local terms energy: -92.154452
where:
bonds (distance) C4'-P energy: -16.378
bonds (distance) P-C4' energy: -22.373
flat angles C4'-P-C4' energy: -17.039
flat angles P-C4'-P energy: -14.625
tors. eta vs tors. theta energy: -21.738
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: 481
Temperature: 0.964286
Total energy: -316.543195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.543195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.668618 (E_RNA)
where:
Base-Base interactions energy: -231.321
where: short stacking energy: -90.234
Base-Backbone interact. energy: -0.226
local terms energy: -85.121433
where:
bonds (distance) C4'-P energy: -18.246
bonds (distance) P-C4' energy: -13.035
flat angles C4'-P-C4' energy: -16.554
flat angles P-C4'-P energy: -12.399
tors. eta vs tors. theta energy: -24.887
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: 7
=====================================
Write number: 481
Temperature: 1.028571
Total energy: -330.816864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.816864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.864052 (E_RNA)
where:
Base-Base interactions energy: -233.620
where: short stacking energy: -93.078
Base-Backbone interact. energy: -0.386
local terms energy: -96.858037
where:
bonds (distance) C4'-P energy: -23.201
bonds (distance) P-C4' energy: -17.131
flat angles C4'-P-C4' energy: -20.228
flat angles P-C4'-P energy: -10.279
tors. eta vs tors. theta energy: -26.018
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: 8
=====================================
Write number: 481
Temperature: 1.092857
Total energy: -325.051247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.051247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.291469 (E_RNA)
where:
Base-Base interactions energy: -233.969
where: short stacking energy: -89.407
Base-Backbone interact. energy: -0.229
local terms energy: -91.093165
where:
bonds (distance) C4'-P energy: -16.502
bonds (distance) P-C4' energy: -18.183
flat angles C4'-P-C4' energy: -18.096
flat angles P-C4'-P energy: -13.279
tors. eta vs tors. theta energy: -25.033
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: 481
Temperature: 1.157143
Total energy: -292.827815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.827815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.009717 (E_RNA)
where:
Base-Base interactions energy: -209.065
where: short stacking energy: -77.172
Base-Backbone interact. energy: -0.177
local terms energy: -83.766856
where:
bonds (distance) C4'-P energy: -18.850
bonds (distance) P-C4' energy: -15.253
flat angles C4'-P-C4' energy: -18.106
flat angles P-C4'-P energy: -12.248
tors. eta vs tors. theta energy: -19.309
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 481
Temperature: 1.221429
Total energy: -299.398099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.398099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.457733 (E_RNA)
where:
Base-Base interactions energy: -217.569
where: short stacking energy: -81.212
Base-Backbone interact. energy: -0.343
local terms energy: -81.545357
where:
bonds (distance) C4'-P energy: -14.401
bonds (distance) P-C4' energy: -17.965
flat angles C4'-P-C4' energy: -14.323
flat angles P-C4'-P energy: -13.345
tors. eta vs tors. theta energy: -21.512
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: 5
=====================================
Write number: 481
Temperature: 1.285714
Total energy: -275.509378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.509378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.679862 (E_RNA)
where:
Base-Base interactions energy: -193.602
where: short stacking energy: -68.967
Base-Backbone interact. energy: 0.436
local terms energy: -82.513280
where:
bonds (distance) C4'-P energy: -19.898
bonds (distance) P-C4' energy: -13.085
flat angles C4'-P-C4' energy: -18.521
flat angles P-C4'-P energy: -13.511
tors. eta vs tors. theta energy: -17.497
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: 4
=====================================
Write number: 481
Temperature: 1.350000
Total energy: -258.732544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.732544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.822616 (E_RNA)
where:
Base-Base interactions energy: -187.783
where: short stacking energy: -75.576
Base-Backbone interact. energy: -0.247
local terms energy: -70.792830
where:
bonds (distance) C4'-P energy: -17.238
bonds (distance) P-C4' energy: -9.975
flat angles C4'-P-C4' energy: -15.841
flat angles P-C4'-P energy: -8.525
tors. eta vs tors. theta energy: -19.214
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 482
Temperature: 0.900000
Total energy: -343.849886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.849886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.849886 (E_RNA)
where:
Base-Base interactions energy: -261.533
where: short stacking energy: -101.125
Base-Backbone interact. energy: -0.484
local terms energy: -81.832698
where:
bonds (distance) C4'-P energy: -17.096
bonds (distance) P-C4' energy: -14.442
flat angles C4'-P-C4' energy: -13.892
flat angles P-C4'-P energy: -14.296
tors. eta vs tors. theta energy: -22.106
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: 482
Temperature: 0.964286
Total energy: -330.610461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.610461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.654509 (E_RNA)
where:
Base-Base interactions energy: -236.721
where: short stacking energy: -91.810
Base-Backbone interact. energy: -0.422
local terms energy: -93.511568
where:
bonds (distance) C4'-P energy: -19.215
bonds (distance) P-C4' energy: -20.620
flat angles C4'-P-C4' energy: -17.100
flat angles P-C4'-P energy: -11.470
tors. eta vs tors. theta energy: -25.106
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 482
Temperature: 1.028571
Total energy: -336.720949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.720949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.912790 (E_RNA)
where:
Base-Base interactions energy: -242.987
where: short stacking energy: -101.937
Base-Backbone interact. energy: -0.681
local terms energy: -93.243949
where:
bonds (distance) C4'-P energy: -17.131
bonds (distance) P-C4' energy: -17.074
flat angles C4'-P-C4' energy: -18.711
flat angles P-C4'-P energy: -17.136
tors. eta vs tors. theta energy: -23.193
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 482
Temperature: 1.092857
Total energy: -314.369350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.369350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.555693 (E_RNA)
where:
Base-Base interactions energy: -230.981
where: short stacking energy: -93.357
Base-Backbone interact. energy: -0.177
local terms energy: -83.398026
where:
bonds (distance) C4'-P energy: -13.411
bonds (distance) P-C4' energy: -19.347
flat angles C4'-P-C4' energy: -16.013
flat angles P-C4'-P energy: -11.966
tors. eta vs tors. theta energy: -22.661
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: 2
=====================================
Write number: 482
Temperature: 1.157143
Total energy: -302.224897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.224897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.551608 (E_RNA)
where:
Base-Base interactions energy: -212.073
where: short stacking energy: -87.631
Base-Backbone interact. energy: -1.725
local terms energy: -88.754430
where:
bonds (distance) C4'-P energy: -17.574
bonds (distance) P-C4' energy: -18.255
flat angles C4'-P-C4' energy: -18.899
flat angles P-C4'-P energy: -12.976
tors. eta vs tors. theta energy: -21.050
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: 3
=====================================
Write number: 482
Temperature: 1.221429
Total energy: -286.534897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.534897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.646146 (E_RNA)
where:
Base-Base interactions energy: -209.728
where: short stacking energy: -74.674
Base-Backbone interact. energy: -0.407
local terms energy: -76.510721
where:
bonds (distance) C4'-P energy: -14.254
bonds (distance) P-C4' energy: -19.481
flat angles C4'-P-C4' energy: -12.595
flat angles P-C4'-P energy: -14.651
tors. eta vs tors. theta energy: -15.530
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: 4
=====================================
Write number: 482
Temperature: 1.285714
Total energy: -292.711474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.711474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.108925 (E_RNA)
where:
Base-Base interactions energy: -203.957
where: short stacking energy: -74.040
Base-Backbone interact. energy: -0.451
local terms energy: -88.700835
where:
bonds (distance) C4'-P energy: -20.072
bonds (distance) P-C4' energy: -17.965
flat angles C4'-P-C4' energy: -18.578
flat angles P-C4'-P energy: -11.671
tors. eta vs tors. theta energy: -20.415
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: 5
=====================================
Write number: 482
Temperature: 1.350000
Total energy: -277.678616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.678616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.980039 (E_RNA)
where:
Base-Base interactions energy: -204.661
where: short stacking energy: -80.758
Base-Backbone interact. energy: -1.069
local terms energy: -72.249759
where:
bonds (distance) C4'-P energy: -19.463
bonds (distance) P-C4' energy: -12.190
flat angles C4'-P-C4' energy: -17.641
flat angles P-C4'-P energy: -5.017
tors. eta vs tors. theta energy: -17.939
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: 1, replica: 6
=====================================
Write number: 483
Temperature: 0.900000
Total energy: -341.789509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.789509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.934607 (E_RNA)
where:
Base-Base interactions energy: -246.596
where: short stacking energy: -96.580
Base-Backbone interact. energy: 1.035
local terms energy: -96.374073
where:
bonds (distance) C4'-P energy: -19.186
bonds (distance) P-C4' energy: -20.794
flat angles C4'-P-C4' energy: -19.933
flat angles P-C4'-P energy: -15.319
tors. eta vs tors. theta energy: -21.142
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: 8
=====================================
Write number: 483
Temperature: 0.964286
Total energy: -338.763763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.763763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.806259 (E_RNA)
where:
Base-Base interactions energy: -248.071
where: short stacking energy: -99.131
Base-Backbone interact. energy: -0.461
local terms energy: -90.274236
where:
bonds (distance) C4'-P energy: -16.933
bonds (distance) P-C4' energy: -18.424
flat angles C4'-P-C4' energy: -17.597
flat angles P-C4'-P energy: -13.933
tors. eta vs tors. theta energy: -23.386
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: 1
=====================================
Write number: 483
Temperature: 1.028571
Total energy: -328.442286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.442286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.475882 (E_RNA)
where:
Base-Base interactions energy: -231.053
where: short stacking energy: -94.921
Base-Backbone interact. energy: 0.716
local terms energy: -98.138539
where:
bonds (distance) C4'-P energy: -19.262
bonds (distance) P-C4' energy: -17.758
flat angles C4'-P-C4' energy: -22.170
flat angles P-C4'-P energy: -15.482
tors. eta vs tors. theta energy: -23.466
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: 7
=====================================
Write number: 483
Temperature: 1.092857
Total energy: -311.726161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.726161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.936342 (E_RNA)
where:
Base-Base interactions energy: -227.968
where: short stacking energy: -82.846
Base-Backbone interact. energy: -0.864
local terms energy: -83.104316
where:
bonds (distance) C4'-P energy: -14.781
bonds (distance) P-C4' energy: -19.058
flat angles C4'-P-C4' energy: -18.485
flat angles P-C4'-P energy: -11.012
tors. eta vs tors. theta energy: -19.769
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: 2
=====================================
Write number: 483
Temperature: 1.157143
Total energy: -305.373911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.373911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.782454 (E_RNA)
where:
Base-Base interactions energy: -210.280
where: short stacking energy: -84.921
Base-Backbone interact. energy: -0.438
local terms energy: -95.064427
where:
bonds (distance) C4'-P energy: -19.029
bonds (distance) P-C4' energy: -18.167
flat angles C4'-P-C4' energy: -20.253
flat angles P-C4'-P energy: -16.554
tors. eta vs tors. theta energy: -21.062
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: 4
=====================================
Write number: 483
Temperature: 1.221429
Total energy: -289.959515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.959515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.008949 (E_RNA)
where:
Base-Base interactions energy: -215.406
where: short stacking energy: -75.677
Base-Backbone interact. energy: -1.085
local terms energy: -73.518074
where:
bonds (distance) C4'-P energy: -16.757
bonds (distance) P-C4' energy: -14.828
flat angles C4'-P-C4' energy: -16.006
flat angles P-C4'-P energy: -8.568
tors. eta vs tors. theta energy: -17.358
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: 3
=====================================
Write number: 483
Temperature: 1.285714
Total energy: -261.286150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.286150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.372192 (E_RNA)
where:
Base-Base interactions energy: -195.159
where: short stacking energy: -75.612
Base-Backbone interact. energy: 0.973
local terms energy: -67.185725
where:
bonds (distance) C4'-P energy: -20.287
bonds (distance) P-C4' energy: -13.290
flat angles C4'-P-C4' energy: -12.699
flat angles P-C4'-P energy: -4.997
tors. eta vs tors. theta energy: -15.913
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: 483
Temperature: 1.350000
Total energy: -279.297864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.297864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.412876 (E_RNA)
where:
Base-Base interactions energy: -201.743
where: short stacking energy: -82.314
Base-Backbone interact. energy: -0.314
local terms energy: -77.356410
where:
bonds (distance) C4'-P energy: -13.410
bonds (distance) P-C4' energy: -14.521
flat angles C4'-P-C4' energy: -19.910
flat angles P-C4'-P energy: -11.259
tors. eta vs tors. theta energy: -18.257
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: 8
=====================================
Write number: 484
Temperature: 0.900000
Total energy: -340.506717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.506717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.629280 (E_RNA)
where:
Base-Base interactions energy: -245.086
where: short stacking energy: -93.433
Base-Backbone interact. energy: -0.747
local terms energy: -94.796141
where:
bonds (distance) C4'-P energy: -18.370
bonds (distance) P-C4' energy: -18.788
flat angles C4'-P-C4' energy: -18.774
flat angles P-C4'-P energy: -15.051
tors. eta vs tors. theta energy: -23.814
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 484
Temperature: 0.964286
Total energy: -335.886070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.886070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.975074 (E_RNA)
where:
Base-Base interactions energy: -237.624
where: short stacking energy: -95.586
Base-Backbone interact. energy: -1.277
local terms energy: -97.073729
where:
bonds (distance) C4'-P energy: -16.276
bonds (distance) P-C4' energy: -19.974
flat angles C4'-P-C4' energy: -21.840
flat angles P-C4'-P energy: -14.321
tors. eta vs tors. theta energy: -24.663
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 484
Temperature: 1.028571
Total energy: -320.351431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.351431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.549244 (E_RNA)
where:
Base-Base interactions energy: -224.638
where: short stacking energy: -87.421
Base-Backbone interact. energy: 0.366
local terms energy: -96.276787
where:
bonds (distance) C4'-P energy: -16.705
bonds (distance) P-C4' energy: -22.102
flat angles C4'-P-C4' energy: -22.105
flat angles P-C4'-P energy: -15.821
tors. eta vs tors. theta energy: -19.544
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: 1
=====================================
Write number: 484
Temperature: 1.092857
Total energy: -310.150659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.150659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.391462 (E_RNA)
where:
Base-Base interactions energy: -216.599
where: short stacking energy: -78.711
Base-Backbone interact. energy: -0.133
local terms energy: -93.659929
where:
bonds (distance) C4'-P energy: -19.303
bonds (distance) P-C4' energy: -18.029
flat angles C4'-P-C4' energy: -19.115
flat angles P-C4'-P energy: -13.649
tors. eta vs tors. theta energy: -23.565
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: 5, replica: 4
=====================================
Write number: 484
Temperature: 1.157143
Total energy: -298.270953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.270953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.341890 (E_RNA)
where:
Base-Base interactions energy: -211.880
where: short stacking energy: -77.772
Base-Backbone interact. energy: -0.245
local terms energy: -86.216566
where:
bonds (distance) C4'-P energy: -18.404
bonds (distance) P-C4' energy: -21.014
flat angles C4'-P-C4' energy: -19.527
flat angles P-C4'-P energy: -10.321
tors. eta vs tors. theta energy: -16.950
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 484
Temperature: 1.221429
Total energy: -288.415699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.415699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.419906 (E_RNA)
where:
Base-Base interactions energy: -212.468
where: short stacking energy: -75.249
Base-Backbone interact. energy: -0.712
local terms energy: -75.240492
where:
bonds (distance) C4'-P energy: -12.967
bonds (distance) P-C4' energy: -14.356
flat angles C4'-P-C4' energy: -17.977
flat angles P-C4'-P energy: -11.104
tors. eta vs tors. theta energy: -18.837
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: 5
=====================================
Write number: 484
Temperature: 1.285714
Total energy: -279.711335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.711335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.206958 (E_RNA)
where:
Base-Base interactions energy: -192.406
where: short stacking energy: -74.424
Base-Backbone interact. energy: -0.628
local terms energy: -87.173122
where:
bonds (distance) C4'-P energy: -14.045
bonds (distance) P-C4' energy: -18.369
flat angles C4'-P-C4' energy: -21.442
flat angles P-C4'-P energy: -15.336
tors. eta vs tors. theta energy: -17.982
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: 8, replica: 3
=====================================
Write number: 484
Temperature: 1.350000
Total energy: -273.456250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.456250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.518454 (E_RNA)
where:
Base-Base interactions energy: -196.172
where: short stacking energy: -73.677
Base-Backbone interact. energy: -0.604
local terms energy: -76.742276
where:
bonds (distance) C4'-P energy: -14.994
bonds (distance) P-C4' energy: -13.606
flat angles C4'-P-C4' energy: -17.097
flat angles P-C4'-P energy: -14.944
tors. eta vs tors. theta energy: -16.102
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: 485
Temperature: 0.900000
Total energy: -342.271872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.271872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.290276 (E_RNA)
where:
Base-Base interactions energy: -244.578
where: short stacking energy: -99.317
Base-Backbone interact. energy: 0.034
local terms energy: -97.746010
where:
bonds (distance) C4'-P energy: -18.937
bonds (distance) P-C4' energy: -18.630
flat angles C4'-P-C4' energy: -21.487
flat angles P-C4'-P energy: -12.639
tors. eta vs tors. theta energy: -26.053
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: 485
Temperature: 0.964286
Total energy: -339.636967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.636967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.683469 (E_RNA)
where:
Base-Base interactions energy: -248.398
where: short stacking energy: -98.387
Base-Backbone interact. energy: -0.343
local terms energy: -90.941697
where:
bonds (distance) C4'-P energy: -17.485
bonds (distance) P-C4' energy: -18.601
flat angles C4'-P-C4' energy: -19.698
flat angles P-C4'-P energy: -12.517
tors. eta vs tors. theta energy: -22.641
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: 485
Temperature: 1.028571
Total energy: -317.492786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.492786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.746690 (E_RNA)
where:
Base-Base interactions energy: -231.209
where: short stacking energy: -96.173
Base-Backbone interact. energy: -0.776
local terms energy: -85.761955
where:
bonds (distance) C4'-P energy: -14.938
bonds (distance) P-C4' energy: -11.710
flat angles C4'-P-C4' energy: -20.794
flat angles P-C4'-P energy: -12.840
tors. eta vs tors. theta energy: -25.480
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: 4
=====================================
Write number: 485
Temperature: 1.092857
Total energy: -292.195017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.195017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.367846 (E_RNA)
where:
Base-Base interactions energy: -204.293
where: short stacking energy: -77.420
Base-Backbone interact. energy: -0.509
local terms energy: -87.565876
where:
bonds (distance) C4'-P energy: -19.931
bonds (distance) P-C4' energy: -20.358
flat angles C4'-P-C4' energy: -17.802
flat angles P-C4'-P energy: -13.006
tors. eta vs tors. theta energy: -16.470
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: 485
Temperature: 1.157143
Total energy: -289.127987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.127987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.662648 (E_RNA)
where:
Base-Base interactions energy: -217.894
where: short stacking energy: -85.789
Base-Backbone interact. energy: -0.161
local terms energy: -71.607036
where:
bonds (distance) C4'-P energy: -18.267
bonds (distance) P-C4' energy: -11.491
flat angles C4'-P-C4' energy: -11.889
flat angles P-C4'-P energy: -8.078
tors. eta vs tors. theta energy: -21.882
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 485
Temperature: 1.221429
Total energy: -291.641479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.641479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.027835 (E_RNA)
where:
Base-Base interactions energy: -206.074
where: short stacking energy: -77.558
Base-Backbone interact. energy: -0.706
local terms energy: -85.247511
where:
bonds (distance) C4'-P energy: -16.117
bonds (distance) P-C4' energy: -21.235
flat angles C4'-P-C4' energy: -16.455
flat angles P-C4'-P energy: -13.210
tors. eta vs tors. theta energy: -18.230
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: 2
=====================================
Write number: 485
Temperature: 1.285714
Total energy: -281.811884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.811884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.963537 (E_RNA)
where:
Base-Base interactions energy: -206.360
where: short stacking energy: -74.215
Base-Backbone interact. energy: -0.515
local terms energy: -75.089213
where:
bonds (distance) C4'-P energy: -10.421
bonds (distance) P-C4' energy: -18.206
flat angles C4'-P-C4' energy: -18.331
flat angles P-C4'-P energy: -13.333
tors. eta vs tors. theta energy: -14.799
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 485
Temperature: 1.350000
Total energy: -253.801774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.801774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.856741 (E_RNA)
where:
Base-Base interactions energy: -192.420
where: short stacking energy: -72.090
Base-Backbone interact. energy: -0.979
local terms energy: -60.458099
where:
bonds (distance) C4'-P energy: -9.871
bonds (distance) P-C4' energy: -12.476
flat angles C4'-P-C4' energy: -17.337
flat angles P-C4'-P energy: -4.216
tors. eta vs tors. theta energy: -16.558
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: 1, replica: 7
=====================================
Write number: 486
Temperature: 0.900000
Total energy: -339.674660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.674660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.705023 (E_RNA)
where:
Base-Base interactions energy: -245.167
where: short stacking energy: -94.033
Base-Backbone interact. energy: -0.361
local terms energy: -94.176846
where:
bonds (distance) C4'-P energy: -20.403
bonds (distance) P-C4' energy: -20.276
flat angles C4'-P-C4' energy: -19.879
flat angles P-C4'-P energy: -11.605
tors. eta vs tors. theta energy: -22.014
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: 486
Temperature: 0.964286
Total energy: -332.602432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.602432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.604321 (E_RNA)
where:
Base-Base interactions energy: -237.744
where: short stacking energy: -92.703
Base-Backbone interact. energy: -1.050
local terms energy: -93.811074
where:
bonds (distance) C4'-P energy: -15.874
bonds (distance) P-C4' energy: -19.706
flat angles C4'-P-C4' energy: -18.265
flat angles P-C4'-P energy: -16.766
tors. eta vs tors. theta energy: -23.200
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: 6
=====================================
Write number: 486
Temperature: 1.028571
Total energy: -327.732126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.732126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.759450 (E_RNA)
where:
Base-Base interactions energy: -227.781
where: short stacking energy: -80.248
Base-Backbone interact. energy: -0.274
local terms energy: -99.703816
where:
bonds (distance) C4'-P energy: -19.489
bonds (distance) P-C4' energy: -22.079
flat angles C4'-P-C4' energy: -19.843
flat angles P-C4'-P energy: -15.883
tors. eta vs tors. theta energy: -22.410
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: 4
=====================================
Write number: 486
Temperature: 1.092857
Total energy: -305.521502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.521502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.732092 (E_RNA)
where:
Base-Base interactions energy: -223.859
where: short stacking energy: -88.633
Base-Backbone interact. energy: -0.793
local terms energy: -81.079335
where:
bonds (distance) C4'-P energy: -13.337
bonds (distance) P-C4' energy: -15.399
flat angles C4'-P-C4' energy: -19.464
flat angles P-C4'-P energy: -12.273
tors. eta vs tors. theta energy: -20.607
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: 5
=====================================
Write number: 486
Temperature: 1.157143
Total energy: -311.980954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.980954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.143492 (E_RNA)
where:
Base-Base interactions energy: -230.571
where: short stacking energy: -80.719
Base-Backbone interact. energy: -0.365
local terms energy: -81.207630
where:
bonds (distance) C4'-P energy: -13.446
bonds (distance) P-C4' energy: -11.067
flat angles C4'-P-C4' energy: -22.325
flat angles P-C4'-P energy: -14.251
tors. eta vs tors. theta energy: -20.118
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: 1
=====================================
Write number: 486
Temperature: 1.221429
Total energy: -272.513204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.513204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.901015 (E_RNA)
where:
Base-Base interactions energy: -195.288
where: short stacking energy: -77.834
Base-Backbone interact. energy: -0.800
local terms energy: -76.812841
where:
bonds (distance) C4'-P energy: -12.774
bonds (distance) P-C4' energy: -18.791
flat angles C4'-P-C4' energy: -18.576
flat angles P-C4'-P energy: -10.079
tors. eta vs tors. theta energy: -16.592
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 486
Temperature: 1.285714
Total energy: -287.404396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.404396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.953315 (E_RNA)
where:
Base-Base interactions energy: -211.594
where: short stacking energy: -82.014
Base-Backbone interact. energy: -0.916
local terms energy: -75.443258
where:
bonds (distance) C4'-P energy: -15.368
bonds (distance) P-C4' energy: -14.523
flat angles C4'-P-C4' energy: -14.327
flat angles P-C4'-P energy: -11.500
tors. eta vs tors. theta energy: -19.724
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 486
Temperature: 1.350000
Total energy: -270.821889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.821889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.130587 (E_RNA)
where:
Base-Base interactions energy: -187.260
where: short stacking energy: -77.523
Base-Backbone interact. energy: -0.206
local terms energy: -83.663983
where:
bonds (distance) C4'-P energy: -15.088
bonds (distance) P-C4' energy: -20.084
flat angles C4'-P-C4' energy: -15.944
flat angles P-C4'-P energy: -14.466
tors. eta vs tors. theta energy: -18.082
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: 1, replica: 7
=====================================
Write number: 487
Temperature: 0.900000
Total energy: -334.882759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.882759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.972732 (E_RNA)
where:
Base-Base interactions energy: -246.248
where: short stacking energy: -96.107
Base-Backbone interact. energy: -0.392
local terms energy: -88.332480
where:
bonds (distance) C4'-P energy: -14.653
bonds (distance) P-C4' energy: -21.924
flat angles C4'-P-C4' energy: -17.428
flat angles P-C4'-P energy: -14.244
tors. eta vs tors. theta energy: -20.083
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: 6
=====================================
Write number: 487
Temperature: 0.964286
Total energy: -333.171565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.171565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.206826 (E_RNA)
where:
Base-Base interactions energy: -238.548
where: short stacking energy: -94.471
Base-Backbone interact. energy: 0.297
local terms energy: -94.956754
where:
bonds (distance) C4'-P energy: -17.343
bonds (distance) P-C4' energy: -18.663
flat angles C4'-P-C4' energy: -22.616
flat angles P-C4'-P energy: -14.626
tors. eta vs tors. theta energy: -21.708
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: 8
=====================================
Write number: 487
Temperature: 1.028571
Total energy: -325.184774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.184774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.221840 (E_RNA)
where:
Base-Base interactions energy: -233.477
where: short stacking energy: -93.350
Base-Backbone interact. energy: 0.109
local terms energy: -91.853977
where:
bonds (distance) C4'-P energy: -18.141
bonds (distance) P-C4' energy: -20.966
flat angles C4'-P-C4' energy: -20.155
flat angles P-C4'-P energy: -9.869
tors. eta vs tors. theta energy: -22.722
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: 487
Temperature: 1.092857
Total energy: -313.171548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.171548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.276065 (E_RNA)
where:
Base-Base interactions energy: -228.970
where: short stacking energy: -85.502
Base-Backbone interact. energy: -1.590
local terms energy: -82.715588
where:
bonds (distance) C4'-P energy: -18.971
bonds (distance) P-C4' energy: -17.424
flat angles C4'-P-C4' energy: -20.275
flat angles P-C4'-P energy: -5.569
tors. eta vs tors. theta energy: -20.476
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 487
Temperature: 1.157143
Total energy: -296.141766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.141766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.212890 (E_RNA)
where:
Base-Base interactions energy: -219.311
where: short stacking energy: -83.237
Base-Backbone interact. energy: -0.390
local terms energy: -76.512014
where:
bonds (distance) C4'-P energy: -13.522
bonds (distance) P-C4' energy: -13.622
flat angles C4'-P-C4' energy: -14.827
flat angles P-C4'-P energy: -12.475
tors. eta vs tors. theta energy: -22.065
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 487
Temperature: 1.221429
Total energy: -289.746430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.746430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.838222 (E_RNA)
where:
Base-Base interactions energy: -210.063
where: short stacking energy: -65.165
Base-Backbone interact. energy: -0.498
local terms energy: -79.277940
where:
bonds (distance) C4'-P energy: -13.828
bonds (distance) P-C4' energy: -19.899
flat angles C4'-P-C4' energy: -17.069
flat angles P-C4'-P energy: -11.039
tors. eta vs tors. theta energy: -17.443
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: 487
Temperature: 1.285714
Total energy: -281.536606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.536606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.680405 (E_RNA)
where:
Base-Base interactions energy: -192.357
where: short stacking energy: -78.454
Base-Backbone interact. energy: -0.245
local terms energy: -89.078420
where:
bonds (distance) C4'-P energy: -18.987
bonds (distance) P-C4' energy: -20.749
flat angles C4'-P-C4' energy: -16.634
flat angles P-C4'-P energy: -9.667
tors. eta vs tors. theta energy: -23.042
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 487
Temperature: 1.350000
Total energy: -266.495087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.495087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.254903 (E_RNA)
where:
Base-Base interactions energy: -195.927
where: short stacking energy: -74.892
Base-Backbone interact. energy: -0.451
local terms energy: -70.877539
where:
bonds (distance) C4'-P energy: -12.535
bonds (distance) P-C4' energy: -13.461
flat angles C4'-P-C4' energy: -19.872
flat angles P-C4'-P energy: -9.379
tors. eta vs tors. theta energy: -15.630
Dist. restrs. and SS energy: 0.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 488
Temperature: 0.900000
Total energy: -336.455912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.455912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.510424 (E_RNA)
where:
Base-Base interactions energy: -244.327
where: short stacking energy: -92.391
Base-Backbone interact. energy: -0.626
local terms energy: -91.557451
where:
bonds (distance) C4'-P energy: -16.780
bonds (distance) P-C4' energy: -19.400
flat angles C4'-P-C4' energy: -19.928
flat angles P-C4'-P energy: -14.575
tors. eta vs tors. theta energy: -20.875
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: 6
=====================================
Write number: 488
Temperature: 0.964286
Total energy: -325.528720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.528720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.580791 (E_RNA)
where:
Base-Base interactions energy: -235.594
where: short stacking energy: -90.612
Base-Backbone interact. energy: -0.578
local terms energy: -89.408367
where:
bonds (distance) C4'-P energy: -20.800
bonds (distance) P-C4' energy: -15.375
flat angles C4'-P-C4' energy: -20.349
flat angles P-C4'-P energy: -7.818
tors. eta vs tors. theta energy: -25.066
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: 488
Temperature: 1.028571
Total energy: -312.124887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.124887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.391289 (E_RNA)
where:
Base-Base interactions energy: -225.950
where: short stacking energy: -88.231
Base-Backbone interact. energy: 0.804
local terms energy: -87.246251
where:
bonds (distance) C4'-P energy: -18.506
bonds (distance) P-C4' energy: -18.238
flat angles C4'-P-C4' energy: -18.531
flat angles P-C4'-P energy: -12.809
tors. eta vs tors. theta energy: -19.162
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 488
Temperature: 1.092857
Total energy: -316.489105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.489105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.613008 (E_RNA)
where:
Base-Base interactions energy: -223.273
where: short stacking energy: -88.495
Base-Backbone interact. energy: 0.310
local terms energy: -93.649406
where:
bonds (distance) C4'-P energy: -15.186
bonds (distance) P-C4' energy: -19.012
flat angles C4'-P-C4' energy: -21.638
flat angles P-C4'-P energy: -16.794
tors. eta vs tors. theta energy: -21.020
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 488
Temperature: 1.157143
Total energy: -304.292174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.292174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.490315 (E_RNA)
where:
Base-Base interactions energy: -226.084
where: short stacking energy: -87.760
Base-Backbone interact. energy: -0.307
local terms energy: -78.099796
where:
bonds (distance) C4'-P energy: -13.915
bonds (distance) P-C4' energy: -21.940
flat angles C4'-P-C4' energy: -13.012
flat angles P-C4'-P energy: -8.689
tors. eta vs tors. theta energy: -20.543
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: 2
=====================================
Write number: 488
Temperature: 1.221429
Total energy: -295.948433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.948433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.809098 (E_RNA)
where:
Base-Base interactions energy: -209.129
where: short stacking energy: -70.010
Base-Backbone interact. energy: -0.743
local terms energy: -86.937175
where:
bonds (distance) C4'-P energy: -18.891
bonds (distance) P-C4' energy: -16.101
flat angles C4'-P-C4' energy: -19.626
flat angles P-C4'-P energy: -13.853
tors. eta vs tors. theta energy: -18.466
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: 7, replica: 3
=====================================
Write number: 488
Temperature: 1.285714
Total energy: -266.743410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.743410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.743410 (E_RNA)
where:
Base-Base interactions energy: -189.352
where: short stacking energy: -70.898
Base-Backbone interact. energy: -1.123
local terms energy: -76.268410
where:
bonds (distance) C4'-P energy: -13.401
bonds (distance) P-C4' energy: -14.876
flat angles C4'-P-C4' energy: -19.304
flat angles P-C4'-P energy: -12.957
tors. eta vs tors. theta energy: -15.731
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: 488
Temperature: 1.350000
Total energy: -274.940764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.940764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.108236 (E_RNA)
where:
Base-Base interactions energy: -190.427
where: short stacking energy: -69.640
Base-Backbone interact. energy: -1.099
local terms energy: -83.582224
where:
bonds (distance) C4'-P energy: -17.021
bonds (distance) P-C4' energy: -19.833
flat angles C4'-P-C4' energy: -21.121
flat angles P-C4'-P energy: -7.794
tors. eta vs tors. theta energy: -17.814
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: 7
=====================================
Write number: 489
Temperature: 0.900000
Total energy: -344.687696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.687696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.705453 (E_RNA)
where:
Base-Base interactions energy: -245.266
where: short stacking energy: -95.964
Base-Backbone interact. energy: -0.196
local terms energy: -99.243722
where:
bonds (distance) C4'-P energy: -21.481
bonds (distance) P-C4' energy: -19.103
flat angles C4'-P-C4' energy: -19.826
flat angles P-C4'-P energy: -13.564
tors. eta vs tors. theta energy: -25.270
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: 4
=====================================
Write number: 489
Temperature: 0.964286
Total energy: -319.889545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.889545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.331444 (E_RNA)
where:
Base-Base interactions energy: -230.466
where: short stacking energy: -82.002
Base-Backbone interact. energy: -0.457
local terms energy: -89.407756
where:
bonds (distance) C4'-P energy: -19.344
bonds (distance) P-C4' energy: -20.415
flat angles C4'-P-C4' energy: -18.276
flat angles P-C4'-P energy: -10.957
tors. eta vs tors. theta energy: -20.416
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 489
Temperature: 1.028571
Total energy: -322.487316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.487316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.488823 (E_RNA)
where:
Base-Base interactions energy: -246.057
where: short stacking energy: -92.621
Base-Backbone interact. energy: 1.638
local terms energy: -78.070554
where:
bonds (distance) C4'-P energy: -11.327
bonds (distance) P-C4' energy: -15.297
flat angles C4'-P-C4' energy: -18.482
flat angles P-C4'-P energy: -14.411
tors. eta vs tors. theta energy: -18.555
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: 5
=====================================
Write number: 489
Temperature: 1.092857
Total energy: -305.989262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.989262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.052353 (E_RNA)
where:
Base-Base interactions energy: -221.950
where: short stacking energy: -87.164
Base-Backbone interact. energy: -0.341
local terms energy: -83.761138
where:
bonds (distance) C4'-P energy: -14.996
bonds (distance) P-C4' energy: -19.813
flat angles C4'-P-C4' energy: -14.336
flat angles P-C4'-P energy: -13.693
tors. eta vs tors. theta energy: -20.923
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: 489
Temperature: 1.157143
Total energy: -320.160183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.160183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.357245 (E_RNA)
where:
Base-Base interactions energy: -223.434
where: short stacking energy: -87.929
Base-Backbone interact. energy: -0.454
local terms energy: -96.469462
where:
bonds (distance) C4'-P energy: -15.595
bonds (distance) P-C4' energy: -21.128
flat angles C4'-P-C4' energy: -22.134
flat angles P-C4'-P energy: -16.363
tors. eta vs tors. theta energy: -21.248
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 489
Temperature: 1.221429
Total energy: -297.395544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.395544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.415751 (E_RNA)
where:
Base-Base interactions energy: -214.055
where: short stacking energy: -83.157
Base-Backbone interact. energy: -0.866
local terms energy: -82.494245
where:
bonds (distance) C4'-P energy: -16.200
bonds (distance) P-C4' energy: -16.747
flat angles C4'-P-C4' energy: -16.142
flat angles P-C4'-P energy: -12.484
tors. eta vs tors. theta energy: -20.921
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: 3
=====================================
Write number: 489
Temperature: 1.285714
Total energy: -277.235231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.235231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.249761 (E_RNA)
where:
Base-Base interactions energy: -199.319
where: short stacking energy: -78.511
Base-Backbone interact. energy: -1.117
local terms energy: -76.813558
where:
bonds (distance) C4'-P energy: -16.719
bonds (distance) P-C4' energy: -15.603
flat angles C4'-P-C4' energy: -17.963
flat angles P-C4'-P energy: -10.436
tors. eta vs tors. theta energy: -16.093
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: 8, replica: 1
=====================================
Write number: 489
Temperature: 1.350000
Total energy: -275.135820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.135820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.466076 (E_RNA)
where:
Base-Base interactions energy: -194.739
where: short stacking energy: -70.835
Base-Backbone interact. energy: -0.038
local terms energy: -80.689846
where:
bonds (distance) C4'-P energy: -21.352
bonds (distance) P-C4' energy: -12.268
flat angles C4'-P-C4' energy: -17.278
flat angles P-C4'-P energy: -12.642
tors. eta vs tors. theta energy: -17.150
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: 7
=====================================
Write number: 490
Temperature: 0.900000
Total energy: -337.827057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.827057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.872493 (E_RNA)
where:
Base-Base interactions energy: -250.492
where: short stacking energy: -97.509
Base-Backbone interact. energy: -0.850
local terms energy: -86.531030
where:
bonds (distance) C4'-P energy: -15.460
bonds (distance) P-C4' energy: -18.181
flat angles C4'-P-C4' energy: -18.273
flat angles P-C4'-P energy: -11.479
tors. eta vs tors. theta energy: -23.138
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: 490
Temperature: 0.964286
Total energy: -322.991862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.991862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.335497 (E_RNA)
where:
Base-Base interactions energy: -230.749
where: short stacking energy: -94.723
Base-Backbone interact. energy: -1.766
local terms energy: -90.820725
where:
bonds (distance) C4'-P energy: -18.085
bonds (distance) P-C4' energy: -17.895
flat angles C4'-P-C4' energy: -18.205
flat angles P-C4'-P energy: -14.212
tors. eta vs tors. theta energy: -22.424
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 490
Temperature: 1.028571
Total energy: -301.820729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.820729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.953223 (E_RNA)
where:
Base-Base interactions energy: -214.177
where: short stacking energy: -83.780
Base-Backbone interact. energy: -0.162
local terms energy: -87.614282
where:
bonds (distance) C4'-P energy: -19.960
bonds (distance) P-C4' energy: -17.475
flat angles C4'-P-C4' energy: -19.080
flat angles P-C4'-P energy: -12.248
tors. eta vs tors. theta energy: -18.851
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 490
Temperature: 1.092857
Total energy: -319.258881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.258881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.364958 (E_RNA)
where:
Base-Base interactions energy: -227.255
where: short stacking energy: -81.945
Base-Backbone interact. energy: -0.999
local terms energy: -91.110917
where:
bonds (distance) C4'-P energy: -18.880
bonds (distance) P-C4' energy: -18.141
flat angles C4'-P-C4' energy: -19.964
flat angles P-C4'-P energy: -13.004
tors. eta vs tors. theta energy: -21.122
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: 490
Temperature: 1.157143
Total energy: -299.756265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.756265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.102892 (E_RNA)
where:
Base-Base interactions energy: -220.671
where: short stacking energy: -82.306
Base-Backbone interact. energy: -0.265
local terms energy: -79.166827
where:
bonds (distance) C4'-P energy: -16.580
bonds (distance) P-C4' energy: -18.361
flat angles C4'-P-C4' energy: -15.648
flat angles P-C4'-P energy: -8.408
tors. eta vs tors. theta energy: -20.170
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: 6, replica: 8
=====================================
Write number: 490
Temperature: 1.221429
Total energy: -309.201617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.201617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.269510 (E_RNA)
where:
Base-Base interactions energy: -219.442
where: short stacking energy: -88.373
Base-Backbone interact. energy: -0.020
local terms energy: -89.807145
where:
bonds (distance) C4'-P energy: -15.476
bonds (distance) P-C4' energy: -19.219
flat angles C4'-P-C4' energy: -18.448
flat angles P-C4'-P energy: -14.094
tors. eta vs tors. theta energy: -22.570
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: 1
=====================================
Write number: 490
Temperature: 1.285714
Total energy: -279.501605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.501605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.597388 (E_RNA)
where:
Base-Base interactions energy: -202.968
where: short stacking energy: -75.827
Base-Backbone interact. energy: -1.254
local terms energy: -75.375722
where:
bonds (distance) C4'-P energy: -15.850
bonds (distance) P-C4' energy: -17.177
flat angles C4'-P-C4' energy: -14.275
flat angles P-C4'-P energy: -13.198
tors. eta vs tors. theta energy: -14.875
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: 3
=====================================
Write number: 490
Temperature: 1.350000
Total energy: -300.697454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.697454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.208587 (E_RNA)
where:
Base-Base interactions energy: -208.324
where: short stacking energy: -84.803
Base-Backbone interact. energy: -0.708
local terms energy: -92.176696
where:
bonds (distance) C4'-P energy: -15.699
bonds (distance) P-C4' energy: -15.879
flat angles C4'-P-C4' energy: -21.094
flat angles P-C4'-P energy: -16.624
tors. eta vs tors. theta energy: -22.881
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 491
Temperature: 0.900000
Total energy: -338.216019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.216019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.282697 (E_RNA)
where:
Base-Base interactions energy: -238.834
where: short stacking energy: -97.541
Base-Backbone interact. energy: 0.443
local terms energy: -99.891971
where:
bonds (distance) C4'-P energy: -19.878
bonds (distance) P-C4' energy: -22.359
flat angles C4'-P-C4' energy: -18.637
flat angles P-C4'-P energy: -12.356
tors. eta vs tors. theta energy: -26.664
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: 491
Temperature: 0.964286
Total energy: -304.584576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.584576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.584576 (E_RNA)
where:
Base-Base interactions energy: -210.808
where: short stacking energy: -81.506
Base-Backbone interact. energy: 0.389
local terms energy: -94.165481
where:
bonds (distance) C4'-P energy: -19.206
bonds (distance) P-C4' energy: -17.103
flat angles C4'-P-C4' energy: -22.012
flat angles P-C4'-P energy: -14.900
tors. eta vs tors. theta energy: -20.944
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: 491
Temperature: 1.028571
Total energy: -316.332738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.332738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.518490 (E_RNA)
where:
Base-Base interactions energy: -228.222
where: short stacking energy: -85.023
Base-Backbone interact. energy: -0.859
local terms energy: -87.437391
where:
bonds (distance) C4'-P energy: -14.383
bonds (distance) P-C4' energy: -15.957
flat angles C4'-P-C4' energy: -20.175
flat angles P-C4'-P energy: -14.991
tors. eta vs tors. theta energy: -21.931
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 491
Temperature: 1.092857
Total energy: -311.306399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.306399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.460689 (E_RNA)
where:
Base-Base interactions energy: -229.309
where: short stacking energy: -92.676
Base-Backbone interact. energy: -1.337
local terms energy: -80.814721
where:
bonds (distance) C4'-P energy: -11.689
bonds (distance) P-C4' energy: -18.903
flat angles C4'-P-C4' energy: -20.711
flat angles P-C4'-P energy: -9.274
tors. eta vs tors. theta energy: -20.238
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: 6
=====================================
Write number: 491
Temperature: 1.157143
Total energy: -308.019994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.019994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.129456 (E_RNA)
where:
Base-Base interactions energy: -229.802
where: short stacking energy: -85.347
Base-Backbone interact. energy: -0.740
local terms energy: -77.587226
where:
bonds (distance) C4'-P energy: -13.746
bonds (distance) P-C4' energy: -12.387
flat angles C4'-P-C4' energy: -17.419
flat angles P-C4'-P energy: -12.804
tors. eta vs tors. theta energy: -21.231
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: 8
=====================================
Write number: 491
Temperature: 1.221429
Total energy: -290.827584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.827584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.867452 (E_RNA)
where:
Base-Base interactions energy: -197.593
where: short stacking energy: -71.110
Base-Backbone interact. energy: -0.290
local terms energy: -92.984077
where:
bonds (distance) C4'-P energy: -16.648
bonds (distance) P-C4' energy: -21.716
flat angles C4'-P-C4' energy: -20.231
flat angles P-C4'-P energy: -16.799
tors. eta vs tors. theta energy: -17.590
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: 1
=====================================
Write number: 491
Temperature: 1.285714
Total energy: -279.410572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.410572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.564364 (E_RNA)
where:
Base-Base interactions energy: -204.300
where: short stacking energy: -77.446
Base-Backbone interact. energy: -0.168
local terms energy: -75.096300
where:
bonds (distance) C4'-P energy: -14.114
bonds (distance) P-C4' energy: -17.935
flat angles C4'-P-C4' energy: -18.657
flat angles P-C4'-P energy: -7.118
tors. eta vs tors. theta energy: -17.272
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 491
Temperature: 1.350000
Total energy: -295.064890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.064890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.325566 (E_RNA)
where:
Base-Base interactions energy: -206.772
where: short stacking energy: -77.684
Base-Backbone interact. energy: 0.361
local terms energy: -88.914437
where:
bonds (distance) C4'-P energy: -20.609
bonds (distance) P-C4' energy: -14.938
flat angles C4'-P-C4' energy: -18.901
flat angles P-C4'-P energy: -11.685
tors. eta vs tors. theta energy: -22.782
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: 7
=====================================
Write number: 492
Temperature: 0.900000
Total energy: -343.375313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.375313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.407649 (E_RNA)
where:
Base-Base interactions energy: -245.620
where: short stacking energy: -100.852
Base-Backbone interact. energy: -0.387
local terms energy: -97.400471
where:
bonds (distance) C4'-P energy: -16.001
bonds (distance) P-C4' energy: -21.886
flat angles C4'-P-C4' energy: -18.291
flat angles P-C4'-P energy: -14.029
tors. eta vs tors. theta energy: -27.192
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: 492
Temperature: 0.964286
Total energy: -312.888979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.888979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.423664 (E_RNA)
where:
Base-Base interactions energy: -223.131
where: short stacking energy: -85.236
Base-Backbone interact. energy: -0.563
local terms energy: -89.729168
where:
bonds (distance) C4'-P energy: -18.676
bonds (distance) P-C4' energy: -22.478
flat angles C4'-P-C4' energy: -19.143
flat angles P-C4'-P energy: -10.998
tors. eta vs tors. theta energy: -18.434
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: 3, replica: 4
=====================================
Write number: 492
Temperature: 1.028571
Total energy: -311.649938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.649938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.957406 (E_RNA)
where:
Base-Base interactions energy: -228.395
where: short stacking energy: -84.165
Base-Backbone interact. energy: -0.249
local terms energy: -83.313454
where:
bonds (distance) C4'-P energy: -20.031
bonds (distance) P-C4' energy: -14.447
flat angles C4'-P-C4' energy: -16.487
flat angles P-C4'-P energy: -9.552
tors. eta vs tors. theta energy: -22.797
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: 2
=====================================
Write number: 492
Temperature: 1.092857
Total energy: -300.728658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.728658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.808793 (E_RNA)
where:
Base-Base interactions energy: -214.675
where: short stacking energy: -79.717
Base-Backbone interact. energy: -0.709
local terms energy: -85.424933
where:
bonds (distance) C4'-P energy: -16.569
bonds (distance) P-C4' energy: -15.916
flat angles C4'-P-C4' energy: -19.474
flat angles P-C4'-P energy: -12.310
tors. eta vs tors. theta energy: -21.156
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: 492
Temperature: 1.157143
Total energy: -300.495987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.495987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.643068 (E_RNA)
where:
Base-Base interactions energy: -212.321
where: short stacking energy: -75.209
Base-Backbone interact. energy: -0.653
local terms energy: -87.669410
where:
bonds (distance) C4'-P energy: -12.408
bonds (distance) P-C4' energy: -21.050
flat angles C4'-P-C4' energy: -17.782
flat angles P-C4'-P energy: -16.088
tors. eta vs tors. theta energy: -20.341
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 492
Temperature: 1.221429
Total energy: -282.826321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.826321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.893338 (E_RNA)
where:
Base-Base interactions energy: -200.071
where: short stacking energy: -79.934
Base-Backbone interact. energy: -0.362
local terms energy: -82.460584
where:
bonds (distance) C4'-P energy: -18.452
bonds (distance) P-C4' energy: -16.993
flat angles C4'-P-C4' energy: -13.623
flat angles P-C4'-P energy: -15.123
tors. eta vs tors. theta energy: -18.269
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: 3
=====================================
Write number: 492
Temperature: 1.285714
Total energy: -300.374666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.374666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.664803 (E_RNA)
where:
Base-Base interactions energy: -212.561
where: short stacking energy: -86.228
Base-Backbone interact. energy: -0.101
local terms energy: -88.002706
where:
bonds (distance) C4'-P energy: -18.814
bonds (distance) P-C4' energy: -12.697
flat angles C4'-P-C4' energy: -21.685
flat angles P-C4'-P energy: -14.425
tors. eta vs tors. theta energy: -20.382
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: 1
=====================================
Write number: 492
Temperature: 1.350000
Total energy: -274.754593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.754593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.090314 (E_RNA)
where:
Base-Base interactions energy: -194.756
where: short stacking energy: -77.024
Base-Backbone interact. energy: -0.786
local terms energy: -79.548771
where:
bonds (distance) C4'-P energy: -15.736
bonds (distance) P-C4' energy: -13.713
flat angles C4'-P-C4' energy: -16.105
flat angles P-C4'-P energy: -13.260
tors. eta vs tors. theta energy: -20.735
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: 7
=====================================
Write number: 493
Temperature: 0.900000
Total energy: -333.307704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.307704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.385584 (E_RNA)
where:
Base-Base interactions energy: -249.927
where: short stacking energy: -98.043
Base-Backbone interact. energy: -0.678
local terms energy: -82.781081
where:
bonds (distance) C4'-P energy: -15.878
bonds (distance) P-C4' energy: -13.693
flat angles C4'-P-C4' energy: -15.722
flat angles P-C4'-P energy: -14.082
tors. eta vs tors. theta energy: -23.406
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: 493
Temperature: 0.964286
Total energy: -313.603248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.603248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.691966 (E_RNA)
where:
Base-Base interactions energy: -217.266
where: short stacking energy: -80.192
Base-Backbone interact. energy: -0.998
local terms energy: -95.428492
where:
bonds (distance) C4'-P energy: -18.357
bonds (distance) P-C4' energy: -20.904
flat angles C4'-P-C4' energy: -22.741
flat angles P-C4'-P energy: -12.612
tors. eta vs tors. theta energy: -20.815
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 493
Temperature: 1.028571
Total energy: -304.256438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.256438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.430455 (E_RNA)
where:
Base-Base interactions energy: -220.774
where: short stacking energy: -82.891
Base-Backbone interact. energy: -0.624
local terms energy: -83.032987
where:
bonds (distance) C4'-P energy: -14.623
bonds (distance) P-C4' energy: -17.018
flat angles C4'-P-C4' energy: -18.652
flat angles P-C4'-P energy: -9.052
tors. eta vs tors. theta energy: -23.687
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: 2
=====================================
Write number: 493
Temperature: 1.092857
Total energy: -302.390757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.390757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.499515 (E_RNA)
where:
Base-Base interactions energy: -205.894
where: short stacking energy: -88.282
Base-Backbone interact. energy: -0.343
local terms energy: -96.261826
where:
bonds (distance) C4'-P energy: -19.267
bonds (distance) P-C4' energy: -19.125
flat angles C4'-P-C4' energy: -22.822
flat angles P-C4'-P energy: -13.171
tors. eta vs tors. theta energy: -21.876
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: 493
Temperature: 1.157143
Total energy: -309.999450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.999450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.088990 (E_RNA)
where:
Base-Base interactions energy: -217.589
where: short stacking energy: -80.355
Base-Backbone interact. energy: -0.945
local terms energy: -91.555112
where:
bonds (distance) C4'-P energy: -19.713
bonds (distance) P-C4' energy: -19.034
flat angles C4'-P-C4' energy: -15.059
flat angles P-C4'-P energy: -14.879
tors. eta vs tors. theta energy: -22.870
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 493
Temperature: 1.221429
Total energy: -302.135880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.135880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.435104 (E_RNA)
where:
Base-Base interactions energy: -210.261
where: short stacking energy: -85.109
Base-Backbone interact. energy: 0.183
local terms energy: -92.357269
where:
bonds (distance) C4'-P energy: -16.918
bonds (distance) P-C4' energy: -20.238
flat angles C4'-P-C4' energy: -19.604
flat angles P-C4'-P energy: -17.194
tors. eta vs tors. theta energy: -18.405
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: 7, replica: 8
=====================================
Write number: 493
Temperature: 1.285714
Total energy: -279.158546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.158546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.357899 (E_RNA)
where:
Base-Base interactions energy: -195.289
where: short stacking energy: -78.407
Base-Backbone interact. energy: -2.269
local terms energy: -81.800149
where:
bonds (distance) C4'-P energy: -13.887
bonds (distance) P-C4' energy: -18.177
flat angles C4'-P-C4' energy: -20.221
flat angles P-C4'-P energy: -12.033
tors. eta vs tors. theta energy: -17.481
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: 1
=====================================
Write number: 493
Temperature: 1.350000
Total energy: -270.744110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.744110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.965312 (E_RNA)
where:
Base-Base interactions energy: -197.260
where: short stacking energy: -69.661
Base-Backbone interact. energy: 0.653
local terms energy: -74.357818
where:
bonds (distance) C4'-P energy: -9.440
bonds (distance) P-C4' energy: -17.796
flat angles C4'-P-C4' energy: -17.528
flat angles P-C4'-P energy: -12.094
tors. eta vs tors. theta energy: -17.499
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: 5
=====================================
Write number: 494
Temperature: 0.900000
Total energy: -336.284676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.284676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.435591 (E_RNA)
where:
Base-Base interactions energy: -239.750
where: short stacking energy: -91.066
Base-Backbone interact. energy: -0.398
local terms energy: -96.287163
where:
bonds (distance) C4'-P energy: -16.914
bonds (distance) P-C4' energy: -18.129
flat angles C4'-P-C4' energy: -22.818
flat angles P-C4'-P energy: -14.564
tors. eta vs tors. theta energy: -23.863
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 494
Temperature: 0.964286
Total energy: -320.810187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.810187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.052502 (E_RNA)
where:
Base-Base interactions energy: -232.179
where: short stacking energy: -97.501
Base-Backbone interact. energy: -0.235
local terms energy: -88.639112
where:
bonds (distance) C4'-P energy: -17.917
bonds (distance) P-C4' energy: -18.685
flat angles C4'-P-C4' energy: -14.473
flat angles P-C4'-P energy: -13.689
tors. eta vs tors. theta energy: -23.874
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 494
Temperature: 1.028571
Total energy: -316.165435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.165435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.442369 (E_RNA)
where:
Base-Base interactions energy: -228.282
where: short stacking energy: -78.373
Base-Backbone interact. energy: -0.841
local terms energy: -87.318678
where:
bonds (distance) C4'-P energy: -13.287
bonds (distance) P-C4' energy: -18.868
flat angles C4'-P-C4' energy: -19.469
flat angles P-C4'-P energy: -14.693
tors. eta vs tors. theta energy: -21.002
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: 2
=====================================
Write number: 494
Temperature: 1.092857
Total energy: -304.034735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.034735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.296946 (E_RNA)
where:
Base-Base interactions energy: -210.391
where: short stacking energy: -83.539
Base-Backbone interact. energy: -0.239
local terms energy: -93.666646
where:
bonds (distance) C4'-P energy: -22.120
bonds (distance) P-C4' energy: -17.897
flat angles C4'-P-C4' energy: -18.912
flat angles P-C4'-P energy: -15.709
tors. eta vs tors. theta energy: -19.029
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 494
Temperature: 1.157143
Total energy: -287.857982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.857982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.906131 (E_RNA)
where:
Base-Base interactions energy: -198.738
where: short stacking energy: -71.567
Base-Backbone interact. energy: 0.474
local terms energy: -89.641955
where:
bonds (distance) C4'-P energy: -20.690
bonds (distance) P-C4' energy: -21.827
flat angles C4'-P-C4' energy: -16.464
flat angles P-C4'-P energy: -11.782
tors. eta vs tors. theta energy: -18.879
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 494
Temperature: 1.221429
Total energy: -305.380618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.380618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.596524 (E_RNA)
where:
Base-Base interactions energy: -224.965
where: short stacking energy: -88.123
Base-Backbone interact. energy: -0.182
local terms energy: -80.449890
where:
bonds (distance) C4'-P energy: -17.671
bonds (distance) P-C4' energy: -10.696
flat angles C4'-P-C4' energy: -18.667
flat angles P-C4'-P energy: -13.589
tors. eta vs tors. theta energy: -19.826
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: 8
=====================================
Write number: 494
Temperature: 1.285714
Total energy: -302.829801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.829801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.940928 (E_RNA)
where:
Base-Base interactions energy: -217.246
where: short stacking energy: -88.429
Base-Backbone interact. energy: -0.536
local terms energy: -85.158069
where:
bonds (distance) C4'-P energy: -18.805
bonds (distance) P-C4' energy: -15.194
flat angles C4'-P-C4' energy: -15.640
flat angles P-C4'-P energy: -15.366
tors. eta vs tors. theta energy: -20.152
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: 8, replica: 1
=====================================
Write number: 494
Temperature: 1.350000
Total energy: -276.858545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.858545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.189959 (E_RNA)
where:
Base-Base interactions energy: -186.125
where: short stacking energy: -70.084
Base-Backbone interact. energy: -0.491
local terms energy: -90.574709
where:
bonds (distance) C4'-P energy: -21.314
bonds (distance) P-C4' energy: -24.890
flat angles C4'-P-C4' energy: -16.540
flat angles P-C4'-P energy: -7.896
tors. eta vs tors. theta energy: -19.934
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: 1, replica: 5
=====================================
Write number: 495
Temperature: 0.900000
Total energy: -326.374965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.374965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.419334 (E_RNA)
where:
Base-Base interactions energy: -233.278
where: short stacking energy: -91.885
Base-Backbone interact. energy: -0.863
local terms energy: -92.278440
where:
bonds (distance) C4'-P energy: -17.094
bonds (distance) P-C4' energy: -19.160
flat angles C4'-P-C4' energy: -21.053
flat angles P-C4'-P energy: -13.176
tors. eta vs tors. theta energy: -21.795
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 495
Temperature: 0.964286
Total energy: -328.923486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.923486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.941568 (E_RNA)
where:
Base-Base interactions energy: -236.478
where: short stacking energy: -99.562
Base-Backbone interact. energy: 1.039
local terms energy: -93.502291
where:
bonds (distance) C4'-P energy: -20.867
bonds (distance) P-C4' energy: -15.192
flat angles C4'-P-C4' energy: -18.167
flat angles P-C4'-P energy: -14.183
tors. eta vs tors. theta energy: -25.094
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: 495
Temperature: 1.028571
Total energy: -323.265188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.265188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.407871 (E_RNA)
where:
Base-Base interactions energy: -239.184
where: short stacking energy: -91.951
Base-Backbone interact. energy: -0.584
local terms energy: -83.640042
where:
bonds (distance) C4'-P energy: -14.019
bonds (distance) P-C4' energy: -12.440
flat angles C4'-P-C4' energy: -17.170
flat angles P-C4'-P energy: -15.021
tors. eta vs tors. theta energy: -24.989
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 495
Temperature: 1.092857
Total energy: -313.360631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.360631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.589248 (E_RNA)
where:
Base-Base interactions energy: -222.054
where: short stacking energy: -81.041
Base-Backbone interact. energy: 1.857
local terms energy: -93.393189
where:
bonds (distance) C4'-P energy: -15.782
bonds (distance) P-C4' energy: -16.845
flat angles C4'-P-C4' energy: -20.250
flat angles P-C4'-P energy: -15.812
tors. eta vs tors. theta energy: -24.705
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: 2
=====================================
Write number: 495
Temperature: 1.157143
Total energy: -289.751740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.751740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.101182 (E_RNA)
where:
Base-Base interactions energy: -213.042
where: short stacking energy: -78.825
Base-Backbone interact. energy: 0.204
local terms energy: -77.263147
where:
bonds (distance) C4'-P energy: -18.260
bonds (distance) P-C4' energy: -14.398
flat angles C4'-P-C4' energy: -14.710
flat angles P-C4'-P energy: -12.975
tors. eta vs tors. theta energy: -16.921
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: 6, replica: 8
=====================================
Write number: 495
Temperature: 1.221429
Total energy: -280.014237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.014237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.137716 (E_RNA)
where:
Base-Base interactions energy: -209.314
where: short stacking energy: -82.185
Base-Backbone interact. energy: 2.662
local terms energy: -73.485341
where:
bonds (distance) C4'-P energy: -13.623
bonds (distance) P-C4' energy: -13.162
flat angles C4'-P-C4' energy: -20.282
flat angles P-C4'-P energy: -8.557
tors. eta vs tors. theta energy: -17.862
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: 7, replica: 6
=====================================
Write number: 495
Temperature: 1.285714
Total energy: -302.856254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.856254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.075846 (E_RNA)
where:
Base-Base interactions energy: -220.927
where: short stacking energy: -91.705
Base-Backbone interact. energy: -0.576
local terms energy: -81.572884
where:
bonds (distance) C4'-P energy: -15.399
bonds (distance) P-C4' energy: -15.698
flat angles C4'-P-C4' energy: -17.358
flat angles P-C4'-P energy: -13.013
tors. eta vs tors. theta energy: -20.105
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: 8, replica: 1
=====================================
Write number: 495
Temperature: 1.350000
Total energy: -285.088700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.088700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.103233 (E_RNA)
where:
Base-Base interactions energy: -207.038
where: short stacking energy: -82.211
Base-Backbone interact. energy: -0.084
local terms energy: -77.981022
where:
bonds (distance) C4'-P energy: -10.284
bonds (distance) P-C4' energy: -19.527
flat angles C4'-P-C4' energy: -18.323
flat angles P-C4'-P energy: -9.940
tors. eta vs tors. theta energy: -19.906
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 496
Temperature: 0.900000
Total energy: -339.460640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.460640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.518435 (E_RNA)
where:
Base-Base interactions energy: -239.355
where: short stacking energy: -94.243
Base-Backbone interact. energy: -0.400
local terms energy: -99.763468
where:
bonds (distance) C4'-P energy: -19.858
bonds (distance) P-C4' energy: -20.277
flat angles C4'-P-C4' energy: -20.727
flat angles P-C4'-P energy: -15.863
tors. eta vs tors. theta energy: -23.039
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: 496
Temperature: 0.964286
Total energy: -321.655735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.655735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.655735 (E_RNA)
where:
Base-Base interactions energy: -234.444
where: short stacking energy: -89.811
Base-Backbone interact. energy: 0.697
local terms energy: -87.908665
where:
bonds (distance) C4'-P energy: -18.912
bonds (distance) P-C4' energy: -18.608
flat angles C4'-P-C4' energy: -19.880
flat angles P-C4'-P energy: -8.129
tors. eta vs tors. theta energy: -22.380
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 496
Temperature: 1.028571
Total energy: -322.297208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.297208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.488071 (E_RNA)
where:
Base-Base interactions energy: -226.762
where: short stacking energy: -92.110
Base-Backbone interact. energy: -0.669
local terms energy: -95.057150
where:
bonds (distance) C4'-P energy: -18.303
bonds (distance) P-C4' energy: -20.350
flat angles C4'-P-C4' energy: -16.981
flat angles P-C4'-P energy: -14.463
tors. eta vs tors. theta energy: -24.960
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: 4
=====================================
Write number: 496
Temperature: 1.092857
Total energy: -320.691049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.691049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.725563 (E_RNA)
where:
Base-Base interactions energy: -225.753
where: short stacking energy: -86.617
Base-Backbone interact. energy: -0.761
local terms energy: -94.211835
where:
bonds (distance) C4'-P energy: -18.941
bonds (distance) P-C4' energy: -21.013
flat angles C4'-P-C4' energy: -16.504
flat angles P-C4'-P energy: -13.504
tors. eta vs tors. theta energy: -24.250
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: 2
=====================================
Write number: 496
Temperature: 1.157143
Total energy: -291.533637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.533637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.843618 (E_RNA)
where:
Base-Base interactions energy: -205.884
where: short stacking energy: -73.815
Base-Backbone interact. energy: -0.202
local terms energy: -85.757279
where:
bonds (distance) C4'-P energy: -13.712
bonds (distance) P-C4' energy: -19.041
flat angles C4'-P-C4' energy: -18.001
flat angles P-C4'-P energy: -15.837
tors. eta vs tors. theta energy: -19.166
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: 8
=====================================
Write number: 496
Temperature: 1.221429
Total energy: -299.875399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.875399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.875399 (E_RNA)
where:
Base-Base interactions energy: -233.872
where: short stacking energy: -91.334
Base-Backbone interact. energy: 0.070
local terms energy: -66.073693
where:
bonds (distance) C4'-P energy: -8.418
bonds (distance) P-C4' energy: -8.240
flat angles C4'-P-C4' energy: -15.413
flat angles P-C4'-P energy: -11.380
tors. eta vs tors. theta energy: -22.623
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 496
Temperature: 1.285714
Total energy: -285.926936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.926936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.166529 (E_RNA)
where:
Base-Base interactions energy: -209.309
where: short stacking energy: -80.465
Base-Backbone interact. energy: -1.316
local terms energy: -75.542085
where:
bonds (distance) C4'-P energy: -18.002
bonds (distance) P-C4' energy: -14.184
flat angles C4'-P-C4' energy: -14.554
flat angles P-C4'-P energy: -4.666
tors. eta vs tors. theta energy: -24.136
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 496
Temperature: 1.350000
Total energy: -287.954601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.954601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.043735 (E_RNA)
where:
Base-Base interactions energy: -206.486
where: short stacking energy: -76.416
Base-Backbone interact. energy: 0.801
local terms energy: -82.358653
where:
bonds (distance) C4'-P energy: -13.626
bonds (distance) P-C4' energy: -18.856
flat angles C4'-P-C4' energy: -16.963
flat angles P-C4'-P energy: -14.514
tors. eta vs tors. theta energy: -18.400
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 497
Temperature: 0.900000
Total energy: -347.964014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.964014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.028420 (E_RNA)
where:
Base-Base interactions energy: -245.964
where: short stacking energy: -98.256
Base-Backbone interact. energy: -0.213
local terms energy: -101.850760
where:
bonds (distance) C4'-P energy: -21.925
bonds (distance) P-C4' energy: -22.402
flat angles C4'-P-C4' energy: -21.236
flat angles P-C4'-P energy: -13.805
tors. eta vs tors. theta energy: -22.483
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: 497
Temperature: 0.964286
Total energy: -332.883414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.883414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.959538 (E_RNA)
where:
Base-Base interactions energy: -244.142
where: short stacking energy: -98.252
Base-Backbone interact. energy: -0.376
local terms energy: -88.442096
where:
bonds (distance) C4'-P energy: -16.628
bonds (distance) P-C4' energy: -14.469
flat angles C4'-P-C4' energy: -19.169
flat angles P-C4'-P energy: -15.977
tors. eta vs tors. theta energy: -22.199
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: 497
Temperature: 1.028571
Total energy: -321.458851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.458851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.483818 (E_RNA)
where:
Base-Base interactions energy: -231.594
where: short stacking energy: -93.371
Base-Backbone interact. energy: -0.794
local terms energy: -89.095447
where:
bonds (distance) C4'-P energy: -20.212
bonds (distance) P-C4' energy: -14.589
flat angles C4'-P-C4' energy: -16.946
flat angles P-C4'-P energy: -13.109
tors. eta vs tors. theta energy: -24.240
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 497
Temperature: 1.092857
Total energy: -312.091213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.091213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.283022 (E_RNA)
where:
Base-Base interactions energy: -218.556
where: short stacking energy: -84.137
Base-Backbone interact. energy: -0.226
local terms energy: -93.501061
where:
bonds (distance) C4'-P energy: -16.498
bonds (distance) P-C4' energy: -19.480
flat angles C4'-P-C4' energy: -20.921
flat angles P-C4'-P energy: -13.013
tors. eta vs tors. theta energy: -23.589
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 497
Temperature: 1.157143
Total energy: -303.072808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.072808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.457284 (E_RNA)
where:
Base-Base interactions energy: -213.025
where: short stacking energy: -84.605
Base-Backbone interact. energy: -0.502
local terms energy: -89.930446
where:
bonds (distance) C4'-P energy: -21.367
bonds (distance) P-C4' energy: -17.910
flat angles C4'-P-C4' energy: -15.042
flat angles P-C4'-P energy: -15.833
tors. eta vs tors. theta energy: -19.778
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: 6, replica: 1
=====================================
Write number: 497
Temperature: 1.221429
Total energy: -302.903247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.903247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.149581 (E_RNA)
where:
Base-Base interactions energy: -218.927
where: short stacking energy: -82.527
Base-Backbone interact. energy: -0.969
local terms energy: -83.254337
where:
bonds (distance) C4'-P energy: -15.707
bonds (distance) P-C4' energy: -17.965
flat angles C4'-P-C4' energy: -19.489
flat angles P-C4'-P energy: -10.025
tors. eta vs tors. theta energy: -20.068
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: 8
=====================================
Write number: 497
Temperature: 1.285714
Total energy: -299.168568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.168568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.513854 (E_RNA)
where:
Base-Base interactions energy: -216.862
where: short stacking energy: -87.008
Base-Backbone interact. energy: 0.321
local terms energy: -82.972407
where:
bonds (distance) C4'-P energy: -18.474
bonds (distance) P-C4' energy: -9.476
flat angles C4'-P-C4' energy: -19.818
flat angles P-C4'-P energy: -12.100
tors. eta vs tors. theta energy: -23.103
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 497
Temperature: 1.350000
Total energy: -289.015872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.015872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.308780 (E_RNA)
where:
Base-Base interactions energy: -205.092
where: short stacking energy: -74.910
Base-Backbone interact. energy: -0.674
local terms energy: -83.542822
where:
bonds (distance) C4'-P energy: -15.213
bonds (distance) P-C4' energy: -19.311
flat angles C4'-P-C4' energy: -20.308
flat angles P-C4'-P energy: -8.301
tors. eta vs tors. theta energy: -20.410
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: 1, replica: 5
=====================================
Write number: 498
Temperature: 0.900000
Total energy: -321.936578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.936578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.050017 (E_RNA)
where:
Base-Base interactions energy: -231.932
where: short stacking energy: -85.859
Base-Backbone interact. energy: 0.478
local terms energy: -90.596861
where:
bonds (distance) C4'-P energy: -19.583
bonds (distance) P-C4' energy: -21.766
flat angles C4'-P-C4' energy: -19.205
flat angles P-C4'-P energy: -10.287
tors. eta vs tors. theta energy: -19.756
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 498
Temperature: 0.964286
Total energy: -340.364641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.364641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.506631 (E_RNA)
where:
Base-Base interactions energy: -246.835
where: short stacking energy: -101.154
Base-Backbone interact. energy: -0.390
local terms energy: -93.281071
where:
bonds (distance) C4'-P energy: -13.976
bonds (distance) P-C4' energy: -20.614
flat angles C4'-P-C4' energy: -20.585
flat angles P-C4'-P energy: -13.959
tors. eta vs tors. theta energy: -24.147
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 498
Temperature: 1.028571
Total energy: -308.610295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.610295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.829865 (E_RNA)
where:
Base-Base interactions energy: -218.170
where: short stacking energy: -87.354
Base-Backbone interact. energy: -0.437
local terms energy: -90.222724
where:
bonds (distance) C4'-P energy: -18.680
bonds (distance) P-C4' energy: -11.968
flat angles C4'-P-C4' energy: -18.552
flat angles P-C4'-P energy: -15.750
tors. eta vs tors. theta energy: -25.273
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 498
Temperature: 1.092857
Total energy: -322.554193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.554193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.554322 (E_RNA)
where:
Base-Base interactions energy: -228.313
where: short stacking energy: -84.056
Base-Backbone interact. energy: -0.197
local terms energy: -94.044629
where:
bonds (distance) C4'-P energy: -18.213
bonds (distance) P-C4' energy: -17.326
flat angles C4'-P-C4' energy: -20.281
flat angles P-C4'-P energy: -16.086
tors. eta vs tors. theta energy: -22.140
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: 2
=====================================
Write number: 498
Temperature: 1.157143
Total energy: -315.291259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.291259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.332766 (E_RNA)
where:
Base-Base interactions energy: -217.326
where: short stacking energy: -86.640
Base-Backbone interact. energy: -0.171
local terms energy: -97.835758
where:
bonds (distance) C4'-P energy: -20.246
bonds (distance) P-C4' energy: -18.571
flat angles C4'-P-C4' energy: -18.513
flat angles P-C4'-P energy: -15.155
tors. eta vs tors. theta energy: -25.350
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 498
Temperature: 1.221429
Total energy: -286.581243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.581243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.708761 (E_RNA)
where:
Base-Base interactions energy: -208.597
where: short stacking energy: -69.560
Base-Backbone interact. energy: 0.947
local terms energy: -79.058823
where:
bonds (distance) C4'-P energy: -16.709
bonds (distance) P-C4' energy: -18.324
flat angles C4'-P-C4' energy: -13.090
flat angles P-C4'-P energy: -14.247
tors. eta vs tors. theta energy: -16.688
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: 6
=====================================
Write number: 498
Temperature: 1.285714
Total energy: -298.319570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.319570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.446252 (E_RNA)
where:
Base-Base interactions energy: -228.504
where: short stacking energy: -90.212
Base-Backbone interact. energy: 5.582
local terms energy: -75.523359
where:
bonds (distance) C4'-P energy: -12.356
bonds (distance) P-C4' energy: -13.410
flat angles C4'-P-C4' energy: -17.167
flat angles P-C4'-P energy: -12.087
tors. eta vs tors. theta energy: -20.503
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: 8
=====================================
Write number: 498
Temperature: 1.350000
Total energy: -285.044540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.044540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.250074 (E_RNA)
where:
Base-Base interactions energy: -202.741
where: short stacking energy: -80.659
Base-Backbone interact. energy: -0.243
local terms energy: -82.265735
where:
bonds (distance) C4'-P energy: -15.366
bonds (distance) P-C4' energy: -13.505
flat angles C4'-P-C4' energy: -21.327
flat angles P-C4'-P energy: -8.064
tors. eta vs tors. theta energy: -24.004
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: 1, replica: 5
=====================================
Write number: 499
Temperature: 0.900000
Total energy: -322.672683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.672683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.828812 (E_RNA)
where:
Base-Base interactions energy: -232.697
where: short stacking energy: -94.270
Base-Backbone interact. energy: -0.544
local terms energy: -89.587218
where:
bonds (distance) C4'-P energy: -19.931
bonds (distance) P-C4' energy: -12.813
flat angles C4'-P-C4' energy: -22.639
flat angles P-C4'-P energy: -12.026
tors. eta vs tors. theta energy: -22.177
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 499
Temperature: 0.964286
Total energy: -338.895211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.895211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.944760 (E_RNA)
where:
Base-Base interactions energy: -241.440
where: short stacking energy: -94.303
Base-Backbone interact. energy: -0.309
local terms energy: -97.195844
where:
bonds (distance) C4'-P energy: -14.550
bonds (distance) P-C4' energy: -22.597
flat angles C4'-P-C4' energy: -22.706
flat angles P-C4'-P energy: -16.580
tors. eta vs tors. theta energy: -20.764
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 499
Temperature: 1.028571
Total energy: -325.232581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.232581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.328894 (E_RNA)
where:
Base-Base interactions energy: -235.734
where: short stacking energy: -95.037
Base-Backbone interact. energy: -0.528
local terms energy: -89.066448
where:
bonds (distance) C4'-P energy: -15.448
bonds (distance) P-C4' energy: -18.713
flat angles C4'-P-C4' energy: -19.503
flat angles P-C4'-P energy: -10.374
tors. eta vs tors. theta energy: -25.030
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: 499
Temperature: 1.092857
Total energy: -324.751071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.751071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.784527 (E_RNA)
where:
Base-Base interactions energy: -234.185
where: short stacking energy: -96.627
Base-Backbone interact. energy: 0.028
local terms energy: -90.626906
where:
bonds (distance) C4'-P energy: -14.126
bonds (distance) P-C4' energy: -20.709
flat angles C4'-P-C4' energy: -18.262
flat angles P-C4'-P energy: -13.694
tors. eta vs tors. theta energy: -23.836
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: 5, replica: 4
=====================================
Write number: 499
Temperature: 1.157143
Total energy: -311.973285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.973285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.034625 (E_RNA)
where:
Base-Base interactions energy: -216.956
where: short stacking energy: -82.573
Base-Backbone interact. energy: -0.488
local terms energy: -94.590619
where:
bonds (distance) C4'-P energy: -20.070
bonds (distance) P-C4' energy: -22.058
flat angles C4'-P-C4' energy: -19.245
flat angles P-C4'-P energy: -10.665
tors. eta vs tors. theta energy: -22.552
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: 6
=====================================
Write number: 499
Temperature: 1.221429
Total energy: -306.744669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.744669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.909975 (E_RNA)
where:
Base-Base interactions energy: -226.959
where: short stacking energy: -83.322
Base-Backbone interact. energy: 1.217
local terms energy: -81.168757
where:
bonds (distance) C4'-P energy: -9.789
bonds (distance) P-C4' energy: -21.584
flat angles C4'-P-C4' energy: -18.585
flat angles P-C4'-P energy: -13.434
tors. eta vs tors. theta energy: -17.778
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: 7, replica: 1
=====================================
Write number: 499
Temperature: 1.285714
Total energy: -278.974701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.974701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.996179 (E_RNA)
where:
Base-Base interactions energy: -191.793
where: short stacking energy: -63.928
Base-Backbone interact. energy: -0.213
local terms energy: -86.990992
where:
bonds (distance) C4'-P energy: -20.342
bonds (distance) P-C4' energy: -17.817
flat angles C4'-P-C4' energy: -19.284
flat angles P-C4'-P energy: -14.094
tors. eta vs tors. theta energy: -15.454
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: 8, replica: 8
=====================================
Write number: 499
Temperature: 1.350000
Total energy: -265.132321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.132321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.776659 (E_RNA)
where:
Base-Base interactions energy: -187.129
where: short stacking energy: -74.541
Base-Backbone interact. energy: -1.023
local terms energy: -77.624665
where:
bonds (distance) C4'-P energy: -12.045
bonds (distance) P-C4' energy: -16.274
flat angles C4'-P-C4' energy: -18.407
flat angles P-C4'-P energy: -12.352
tors. eta vs tors. theta energy: -18.547
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: 1, replica: 5
=====================================
Write number: 500
Temperature: 0.900000
Total energy: -319.955035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.955035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.059858 (E_RNA)
where:
Base-Base interactions energy: -231.321
where: short stacking energy: -84.170
Base-Backbone interact. energy: -1.034
local terms energy: -87.704620
where:
bonds (distance) C4'-P energy: -18.091
bonds (distance) P-C4' energy: -18.884
flat angles C4'-P-C4' energy: -18.022
flat angles P-C4'-P energy: -15.010
tors. eta vs tors. theta energy: -17.698
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: 500
Temperature: 0.964286
Total energy: -323.125963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.125963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.360984 (E_RNA)
where:
Base-Base interactions energy: -234.835
where: short stacking energy: -81.930
Base-Backbone interact. energy: -0.389
local terms energy: -88.136414
where:
bonds (distance) C4'-P energy: -16.797
bonds (distance) P-C4' energy: -19.657
flat angles C4'-P-C4' energy: -15.591
flat angles P-C4'-P energy: -14.478
tors. eta vs tors. theta energy: -21.613
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 500
Temperature: 1.028571
Total energy: -333.198789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.198789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.272718 (E_RNA)
where:
Base-Base interactions energy: -236.646
where: short stacking energy: -98.913
Base-Backbone interact. energy: -0.479
local terms energy: -96.147531
where:
bonds (distance) C4'-P energy: -18.010
bonds (distance) P-C4' energy: -18.114
flat angles C4'-P-C4' energy: -22.684
flat angles P-C4'-P energy: -11.950
tors. eta vs tors. theta energy: -25.389
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 500
Temperature: 1.092857
Total energy: -313.846822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.846822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.016777 (E_RNA)
where:
Base-Base interactions energy: -227.144
where: short stacking energy: -96.842
Base-Backbone interact. energy: -0.404
local terms energy: -86.468583
where:
bonds (distance) C4'-P energy: -9.390
bonds (distance) P-C4' energy: -21.836
flat angles C4'-P-C4' energy: -17.451
flat angles P-C4'-P energy: -16.019
tors. eta vs tors. theta energy: -21.772
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: 6
=====================================
Write number: 500
Temperature: 1.157143
Total energy: -299.094948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.094948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.164594 (E_RNA)
where:
Base-Base interactions energy: -218.947
where: short stacking energy: -88.242
Base-Backbone interact. energy: 2.037
local terms energy: -82.254805
where:
bonds (distance) C4'-P energy: -14.541
bonds (distance) P-C4' energy: -14.471
flat angles C4'-P-C4' energy: -16.775
flat angles P-C4'-P energy: -11.819
tors. eta vs tors. theta energy: -24.649
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: 6, replica: 4
=====================================
Write number: 500
Temperature: 1.221429
Total energy: -281.480176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.480176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.587824 (E_RNA)
where:
Base-Base interactions energy: -197.036
where: short stacking energy: -74.888
Base-Backbone interact. energy: -0.352
local terms energy: -84.200114
where:
bonds (distance) C4'-P energy: -17.999
bonds (distance) P-C4' energy: -19.532
flat angles C4'-P-C4' energy: -20.883
flat angles P-C4'-P energy: -8.653
tors. eta vs tors. theta energy: -17.133
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: 8
=====================================
Write number: 500
Temperature: 1.285714
Total energy: -291.332570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.332570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.371234 (E_RNA)
where:
Base-Base interactions energy: -208.295
where: short stacking energy: -81.466
Base-Backbone interact. energy: 0.565
local terms energy: -83.640877
where:
bonds (distance) C4'-P energy: -14.570
bonds (distance) P-C4' energy: -20.142
flat angles C4'-P-C4' energy: -15.176
flat angles P-C4'-P energy: -14.067
tors. eta vs tors. theta energy: -19.686
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: 8, replica: 1
=====================================
Write number: 500
Temperature: 1.350000
Total energy: -280.988656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.988656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.156556 (E_RNA)
where:
Base-Base interactions energy: -205.835
where: short stacking energy: -78.840
Base-Backbone interact. energy: -0.899
local terms energy: -74.422320
where:
bonds (distance) C4'-P energy: -17.120
bonds (distance) P-C4' energy: -12.146
flat angles C4'-P-C4' energy: -16.840
flat angles P-C4'-P energy: -10.474
tors. eta vs tors. theta energy: -17.842
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: 5
=====================================
Write number: 501
Temperature: 0.900000
Total energy: -328.333055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.333055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.473981 (E_RNA)
where:
Base-Base interactions energy: -237.673
where: short stacking energy: -87.207
Base-Backbone interact. energy: -0.392
local terms energy: -90.409258
where:
bonds (distance) C4'-P energy: -21.894
bonds (distance) P-C4' energy: -16.244
flat angles C4'-P-C4' energy: -21.795
flat angles P-C4'-P energy: -7.608
tors. eta vs tors. theta energy: -22.869
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 501
Temperature: 0.964286
Total energy: -327.340045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.340045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.421326 (E_RNA)
where:
Base-Base interactions energy: -231.715
where: short stacking energy: -95.763
Base-Backbone interact. energy: -0.222
local terms energy: -95.483887
where:
bonds (distance) C4'-P energy: -15.543
bonds (distance) P-C4' energy: -20.840
flat angles C4'-P-C4' energy: -22.263
flat angles P-C4'-P energy: -11.830
tors. eta vs tors. theta energy: -25.008
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: 501
Temperature: 1.028571
Total energy: -313.301776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.301776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.592918 (E_RNA)
where:
Base-Base interactions energy: -229.608
where: short stacking energy: -91.348
Base-Backbone interact. energy: 3.821
local terms energy: -87.806228
where:
bonds (distance) C4'-P energy: -14.175
bonds (distance) P-C4' energy: -20.151
flat angles C4'-P-C4' energy: -19.569
flat angles P-C4'-P energy: -16.695
tors. eta vs tors. theta energy: -17.216
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 501
Temperature: 1.092857
Total energy: -311.674500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.674500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.944747 (E_RNA)
where:
Base-Base interactions energy: -221.670
where: short stacking energy: -94.963
Base-Backbone interact. energy: 0.552
local terms energy: -90.827192
where:
bonds (distance) C4'-P energy: -14.636
bonds (distance) P-C4' energy: -19.177
flat angles C4'-P-C4' energy: -19.124
flat angles P-C4'-P energy: -13.356
tors. eta vs tors. theta energy: -24.534
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: 5, replica: 6
=====================================
Write number: 501
Temperature: 1.157143
Total energy: -313.363322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.363322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.405419 (E_RNA)
where:
Base-Base interactions energy: -230.635
where: short stacking energy: -83.551
Base-Backbone interact. energy: 0.001
local terms energy: -82.772094
where:
bonds (distance) C4'-P energy: -15.269
bonds (distance) P-C4' energy: -12.978
flat angles C4'-P-C4' energy: -19.671
flat angles P-C4'-P energy: -9.224
tors. eta vs tors. theta energy: -25.630
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: 8
=====================================
Write number: 501
Temperature: 1.221429
Total energy: -298.505050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.505050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.586858 (E_RNA)
where:
Base-Base interactions energy: -226.715
where: short stacking energy: -83.969
Base-Backbone interact. energy: -0.318
local terms energy: -71.553103
where:
bonds (distance) C4'-P energy: -11.917
bonds (distance) P-C4' energy: -12.530
flat angles C4'-P-C4' energy: -18.878
flat angles P-C4'-P energy: -7.645
tors. eta vs tors. theta energy: -20.583
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: 4
=====================================
Write number: 501
Temperature: 1.285714
Total energy: -284.359601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.359601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.596933 (E_RNA)
where:
Base-Base interactions energy: -205.048
where: short stacking energy: -79.614
Base-Backbone interact. energy: -0.397
local terms energy: -79.152246
where:
bonds (distance) C4'-P energy: -14.086
bonds (distance) P-C4' energy: -13.568
flat angles C4'-P-C4' energy: -17.909
flat angles P-C4'-P energy: -11.401
tors. eta vs tors. theta energy: -22.188
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: 1
=====================================
Write number: 501
Temperature: 1.350000
Total energy: -277.802148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.802148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.103738 (E_RNA)
where:
Base-Base interactions energy: -201.892
where: short stacking energy: -76.591
Base-Backbone interact. energy: -0.352
local terms energy: -75.858931
where:
bonds (distance) C4'-P energy: -15.713
bonds (distance) P-C4' energy: -12.483
flat angles C4'-P-C4' energy: -10.316
flat angles P-C4'-P energy: -17.342
tors. eta vs tors. theta energy: -20.004
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)
replica 3 ended at temp. level: 1, temp: 0.900000
for this replica:
moves confirmed at first: 1411814
moves confirmed later: 1559293
all moves confirmed: 2971107
percent of confirmed moves: 3.713884
current total energy: -302.073931
recalc. total energy: -302.073931
replica 5 ended at temp. level: 2, temp: 0.964286
for this replica:
moves confirmed at first: 1772437
moves confirmed later: 1987413
all moves confirmed: 3759850
percent of confirmed moves: 4.699813
current total energy: -309.547601
recalc. total energy: -309.547601
replica 2 ended at temp. level: 3, temp: 1.028571
for this replica:
moves confirmed at first: 1447069
moves confirmed later: 1595563
all moves confirmed: 3042632
percent of confirmed moves: 3.803290
current total energy: -290.665939
recalc. total energy: -290.665939
replica 7 ended at temp. level: 4, temp: 1.092857
for this replica:
moves confirmed at first: 1394054
moves confirmed later: 1527967
all moves confirmed: 2922021
percent of confirmed moves: 3.652526
current total energy: -276.564091
recalc. total energy: -276.564091
replica 8 ended at temp. level: 5, temp: 1.157143
for this replica:
moves confirmed at first: 1393117
moves confirmed later: 1529275
all moves confirmed: 2922392
percent of confirmed moves: 3.652990
current total energy: -291.091844
recalc. total energy: -291.091844
replica 6 ended at temp. level: 6, temp: 1.221429
for this replica:
moves confirmed at first: 1802588
moves confirmed later: 2054869
all moves confirmed: 3857457
percent of confirmed moves: 4.821821
current total energy: -283.940429
recalc. total energy: -283.940429
replica 1 ended at temp. level: 7, temp: 1.285714
for this replica:
moves confirmed at first: 1529575
moves confirmed later: 1696375
all moves confirmed: 3225950
percent of confirmed moves: 4.032438
current total energy: -250.147301
recalc. total energy: -250.147301
replica 4 ended at temp. level: 8, temp: 1.350000
for this replica:
moves confirmed at first: 1563976
moves confirmed later: 1752189
all moves confirmed: 3316165
percent of confirmed moves: 4.145206
current total energy: -232.178522
recalc. total energy: -232.178522
out arg RESULTS//1/Viral_RNA_Psedoknot-4a9729a9_01
Time of doing 800000 iterations: 343.263 seconds